HMDB0100883 RDKit 3D TG(i-14:0/a-25:0/a-25:0)[rac] 203202 0 0 0 0 0 0 0 0999 V2000 -6.4929 8.5337 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1903 9.2668 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0230 8.3407 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8072 9.2154 1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0188 7.2071 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0161 6.1422 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5737 6.5105 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6827 5.2928 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 4.1927 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 4.5962 -1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 3.4474 -2.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4251 2.8810 -2.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7577 1.7999 -3.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 0.6174 -3.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 -0.4539 -4.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6487 -0.9247 -4.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7937 -1.6279 -2.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2393 -1.9398 -2.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6316 -2.6975 -1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2777 -2.1643 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8165 -0.7966 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4584 -0.3330 1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9883 -0.3468 1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2185 0.5783 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 0.3409 1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 0.8186 2.3463 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 -0.4084 0.4494 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 -0.6876 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 -1.5450 -0.5218 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1096 -2.6536 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 -3.4972 -1.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 -4.3469 -2.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8472 -4.3426 -1.9604 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1242 -5.1611 -3.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 -5.7501 -4.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 -4.8940 -5.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 -3.9964 -4.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9688 -4.7282 -4.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 -3.6892 -3.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4436 -2.8065 -4.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4394 -1.8073 -4.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9309 -0.9153 -5.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8158 -0.1385 -6.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 0.7440 -5.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9953 1.4903 -5.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0195 1.7616 -4.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 -1.8509 -0.3096 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -1.3652 -0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1245 -0.4980 -1.8349 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 -1.8755 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2721 -1.2524 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6440 0.1614 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 1.2377 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8266 1.2366 1.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 2.3696 1.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 2.2784 3.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 3.3475 3.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5038 3.4784 4.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1956 2.3643 5.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 1.1703 5.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 0.1806 6.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2203 -1.0636 6.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9532 -1.8188 5.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 -3.0899 6.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 -3.8249 5.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -4.2130 4.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -5.1121 4.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 -5.4845 3.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 -6.3698 3.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5726 -6.8200 2.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7649 -7.5869 1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 -5.6276 2.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2367 -5.9966 1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6448 7.8797 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5879 7.9717 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3022 9.3004 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9417 9.6164 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2686 10.1155 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2115 8.0021 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2076 9.0813 2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2587 9.1036 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1398 10.3042 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9341 7.6649 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0442 6.7246 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2213 5.5933 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1778 5.3146 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 7.1565 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 7.0888 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9768 4.8919 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 5.6169 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1679 3.4073 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9183 3.7238 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 4.9348 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 5.4261 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2575 2.6538 -2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 3.8136 -3.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 3.6931 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4825 2.4110 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 1.5478 -3.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6429 2.2366 -4.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8166 0.9811 -3.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8464 0.1830 -2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 -0.0297 -5.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5407 -1.2939 -4.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9323 -1.7259 -4.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 -0.1605 -4.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2588 -2.6225 -2.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4161 -1.0165 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8010 -0.9899 -2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5449 -2.5688 -3.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7543 -2.8373 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2404 -3.7459 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7689 -2.8450 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 -2.2371 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9188 -0.8342 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4600 -0.0241 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9647 -0.9614 2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8142 0.7086 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5544 -1.3700 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8315 0.0433 2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4136 1.6583 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3643 0.4416 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4456 -1.3466 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9883 0.1867 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -0.8071 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 -2.1240 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 -3.1761 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4502 -6.0428 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 -4.5796 -3.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3903 -6.4778 -5.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 -6.4852 -3.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9851 -4.2369 -5.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 -5.5378 -6.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 -3.5089 -5.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 -3.1537 -4.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7342 -5.4121 -3.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 -5.3298 -5.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3236 -3.0361 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7828 -4.1182 -3.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 -2.1991 -5.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8764 -3.4323 -5.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9053 -1.2329 -3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3249 -2.3293 -3.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7574 -0.2653 -5.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3643 -1.5882 -6.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1561 -0.8040 -6.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3256 0.5552 -6.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6185 0.1415 -4.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 0.8382 -6.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3712 1.8441 -6.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6264 2.3417 -5.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4212 2.2720 -3.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2778 2.5152 -5.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9445 1.2940 -4.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 -1.8761 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4601 -2.9764 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2451 -1.8387 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6822 -1.5138 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4465 0.3609 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2459 0.3327 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9789 1.2776 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2383 2.2156 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2533 0.2929 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 1.3941 2.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 3.3636 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0575 2.2683 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8413 2.2589 4.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 1.3112 3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 4.3636 3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 3.1618 2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1321 4.4250 4.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3854 3.7364 5.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 2.7214 6.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0347 2.0052 4.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 1.4354 6.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 0.6490 5.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 0.7194 7.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2233 -0.0178 5.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 -1.7345 7.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -0.7980 7.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -1.2433 5.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 -2.1197 5.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 -2.8072 7.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7952 -3.7564 6.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -4.7707 5.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 -3.1766 5.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -4.7557 3.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 -3.3219 3.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 -5.9965 5.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 -4.5459 5.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1317 -6.0821 2.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8576 -4.5511 2.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2026 -7.2261 4.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 -5.7738 4.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2947 -7.5231 3.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1181 -8.2972 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 -6.9531 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4059 -8.2436 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8610 -5.1540 3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -4.8628 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7598 -6.5115 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1238 -6.5302 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6208 -5.0260 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 29 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 2 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 4 82 1 0 5 83 1 0 5 84 1 0 6 85 1 0 6 86 1 0 7 87 1 0 7 88 1 0 8 89 1 0 8 90 1 0 9 91 1 0 9 92 1 0 10 93 1 0 10 94 1 0 11 95 1 0 11 96 1 0 12 97 1 0 12 98 1 0 13 99 1 0 13100 1 0 14101 1 0 14102 1 0 15103 1 0 15104 1 0 16105 1 0 16106 1 0 17107 1 0 17108 1 0 18109 1 0 18110 1 0 19111 1 0 19112 1 0 20113 1 0 20114 1 0 21115 1 0 21116 1 0 22117 1 0 22118 1 0 23119 1 0 23120 1 0 24121 1 0 24122 1 0 28123 1 0 28124 1 0 29125 1 6 30126 1 0 30127 1 0 34128 1 0 34129 1 0 35130 1 0 35131 1 0 36132 1 0 36133 1 0 37134 1 0 37135 1 0 38136 1 0 38137 1 0 39138 1 0 39139 1 0 40140 1 0 40141 1 0 41142 1 0 41143 1 0 42144 1 0 42145 1 0 43146 1 0 43147 1 0 44148 1 0 45149 1 0 45150 1 0 45151 1 0 46152 1 0 46153 1 0 46154 1 0 50155 1 0 50156 1 0 51157 1 0 51158 1 0 52159 1 0 52160 1 0 53161 1 0 53162 1 0 54163 1 0 54164 1 0 55165 1 0 55166 1 0 56167 1 0 56168 1 0 57169 1 0 57170 1 0 58171 1 0 58172 1 0 59173 1 0 59174 1 0 60175 1 0 60176 1 0 61177 1 0 61178 1 0 62179 1 0 62180 1 0 63181 1 0 63182 1 0 64183 1 0 64184 1 0 65185 1 0 65186 1 0 66187 1 0 66188 1 0 67189 1 0 67190 1 0 68191 1 0 68192 1 0 69193 1 0 69194 1 0 70195 1 0 71196 1 0 71197 1 0 71198 1 0 72199 1 0 72200 1 0 73201 1 0 73202 1 0 73203 1 0 M END