HMDB0070505 RDKit 3D TG(i-24:0/i-21:0/i-13:0) 185184 0 0 0 0 0 0 0 0999 V2000 -1.7415 7.0954 2.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7724 5.9907 2.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 4.7310 3.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1613 5.8002 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7337 7.0722 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1588 7.0762 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0465 6.7784 -1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5154 6.8981 -3.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 5.9054 -3.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1366 6.1127 -5.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2562 5.9858 -6.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 4.7950 -6.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 3.6978 -6.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7689 2.7460 -5.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 1.6437 -4.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 2.0620 -3.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0244 0.8535 -3.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0749 1.0072 -2.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 1.7793 -2.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 3.2418 -2.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5301 3.9214 -3.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5025 3.8941 -1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2613 4.4525 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 3.9279 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 4.1266 0.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 3.1766 1.3944 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 2.6744 2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 1.6450 1.5875 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6796 0.6724 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 -0.2284 1.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 -1.0680 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2778 -0.9102 -0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1416 -2.0867 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9032 -2.8412 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 -3.6030 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8881 -4.3197 -1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -5.0795 -2.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8344 -5.7514 -3.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -6.5382 -4.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0108 -5.6636 -5.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 -6.4945 -6.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -5.5781 -6.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -6.3530 -7.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9384 -4.4668 -7.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2411 1.0762 2.3496 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5642 1.1106 2.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.7214 0.8785 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7785 0.6576 2.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8357 0.4070 4.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3112 0.0453 4.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7628 -0.2223 5.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2239 -1.2748 6.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2614 -2.6819 6.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3577 -3.0702 4.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5376 -4.5199 4.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5266 -4.8968 3.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -4.0841 2.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5157 -4.3897 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 -4.0337 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7274 -4.3301 2.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4679 -3.4135 3.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 -3.7803 4.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 -3.7141 4.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5117 -4.1255 5.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 -3.3798 7.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5929 -1.8842 7.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 -3.6167 7.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 6.9600 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3051 7.0549 3.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 8.1023 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6387 6.2627 3.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2203 4.9761 3.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 4.0124 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 4.2454 3.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 5.4787 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8969 4.9625 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9115 7.8523 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5722 7.3846 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9653 6.2876 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 8.0267 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 7.3488 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8086 5.6862 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6155 6.7072 -3.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8503 7.9459 -3.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4758 6.2304 -2.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3291 4.9425 -3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 5.3633 -5.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7032 7.0910 -4.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8188 6.5655 -7.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3805 6.7771 -6.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5317 4.3011 -7.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0091 5.1331 -7.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 3.0403 -6.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0767 4.0639 -5.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4273 3.2279 -4.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5143 2.1938 -5.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5847 0.8968 -4.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 1.0808 -5.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 2.8901 -4.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 2.4370 -2.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6782 0.2650 -4.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 0.1429 -2.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -0.0553 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3464 1.3136 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 1.6393 -1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 1.2663 -3.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 3.2919 -4.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 3.7243 -2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 3.4709 -3.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3278 4.9748 -3.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9445 2.8437 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 4.4654 -2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 5.5731 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2406 4.4003 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0451 2.3336 3.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 3.5894 2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 2.1613 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 0.1634 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 1.2761 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9193 -1.5849 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 -2.8017 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6726 -3.5175 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4955 -2.1188 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 -3.0313 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5409 -4.4484 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5900 -5.0327 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4607 -3.5946 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -4.3589 -3.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 -5.7980 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5329 -6.4552 -3.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3664 -4.9730 -4.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 -7.3617 -4.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6314 -7.0071 -5.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 -5.1355 -4.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5796 -4.9285 -5.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8187 -6.9298 -7.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 -7.2971 -5.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -5.1302 -6.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5101 -5.9379 -8.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6076 -7.4299 -7.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7303 -6.2338 -7.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 -4.2140 -8.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1185 -3.6064 -7.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9376 -4.8618 -8.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5775 1.4511 2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2363 -0.2492 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1682 -0.3730 4.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6465 1.3813 4.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8911 0.9838 3.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6699 -0.7085 3.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8318 0.7409 6.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9002 -0.4527 5.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 -1.0129 6.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7620 -1.1726 7.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0270 -3.3506 6.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3078 -3.0043 5.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 -2.4741 4.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 -3.0072 5.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 -5.2054 5.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 -4.6679 4.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9186 -5.9548 3.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5734 -5.1777 3.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -2.9804 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 -4.1958 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 -4.0754 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 -5.5395 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 -2.9109 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3949 -4.4937 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8261 -4.3412 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -5.3835 2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 -2.4033 3.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5338 -3.1850 3.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 -3.1138 5.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9487 -4.8133 5.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 -2.6764 4.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 -4.3535 3.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6106 -4.0438 5.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3549 -5.2102 6.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1253 -3.7890 7.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 -1.3813 6.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 -1.4660 8.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4733 -1.6740 6.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.7139 8.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5064 -4.5089 7.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 -3.8614 9.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 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 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 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 42 44 1 0 28 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 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 65 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 9 86 1 0 10 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 12 92 1 0 13 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 15 98 1 0 16 99 1 0 16100 1 0 17101 1 0 17102 1 0 18103 1 0 18104 1 0 19105 1 0 19106 1 0 20107 1 0 20108 1 0 21109 1 0 21110 1 0 22111 1 0 22112 1 0 23113 1 0 23114 1 0 27115 1 0 27116 1 0 28117 1 6 29118 1 0 29119 1 0 33120 1 0 33121 1 0 34122 1 0 34123 1 0 35124 1 0 35125 1 0 36126 1 0 36127 1 0 37128 1 0 37129 1 0 38130 1 0 38131 1 0 39132 1 0 39133 1 0 40134 1 0 40135 1 0 41136 1 0 41137 1 0 42138 1 0 43139 1 0 43140 1 0 43141 1 0 44142 1 0 44143 1 0 44144 1 0 48145 1 0 48146 1 0 49147 1 0 49148 1 0 50149 1 0 50150 1 0 51151 1 0 51152 1 0 52153 1 0 52154 1 0 53155 1 0 53156 1 0 54157 1 0 54158 1 0 55159 1 0 55160 1 0 56161 1 0 56162 1 0 57163 1 0 57164 1 0 58165 1 0 58166 1 0 59167 1 0 59168 1 0 60169 1 0 60170 1 0 61171 1 0 61172 1 0 62173 1 0 62174 1 0 63175 1 0 63176 1 0 64177 1 0 64178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 M END