HMDB0070842 RDKit 3D TG(i-24:0/i-20:0/i-13:0) 182181 0 0 0 0 0 0 0 0999 V2000 -0.3393 2.3779 -2.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4561 1.2707 -2.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 0.7040 -4.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0413 0.3846 -1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8786 -0.7064 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 -1.7460 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 -1.4917 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2326 -1.9771 2.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 -1.2466 3.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4404 -0.1196 4.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4433 1.3192 3.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6227 2.2707 4.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2496 3.6254 4.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 4.5618 3.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 4.7331 3.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8921 4.1915 2.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0295 4.1780 0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7804 3.3732 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 2.9262 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 1.8861 -1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 0.5831 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 -0.3608 -2.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 -1.5932 -2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 -2.5613 -2.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -3.6316 -3.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3074 -2.6102 -3.3903 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 -3.1587 -4.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 -2.6271 -4.4289 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3951 -3.8171 -4.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7335 -4.4449 -6.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 -3.8273 -7.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8466 -2.6103 -7.3481 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7652 -4.4861 -8.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 -5.2084 -7.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7473 -6.3471 -6.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 -7.0384 -6.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4902 -6.1396 -5.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 -6.8576 -5.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6753 -5.9334 -4.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 -4.6767 -5.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9259 -3.8163 -4.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2326 -2.5533 -5.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9226 -2.8320 -6.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1055 -1.6155 -4.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4847 -2.1227 -3.4292 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2491 -0.9035 -3.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2041 -0.3127 -4.5335 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -0.3923 -2.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9853 1.0894 -2.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9946 1.9036 -0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0484 2.0615 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6451 2.6671 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 2.0702 1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 1.5072 2.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 0.7064 1.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 0.0717 3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 0.7111 4.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 1.6446 5.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 2.0119 6.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7192 3.0228 7.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7456 3.3838 8.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 4.4267 9.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0025 5.6954 8.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 6.8318 9.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 8.0287 8.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 6.5776 10.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 3.0901 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 1.9111 -2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6278 2.9279 -3.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2986 1.8947 -2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 0.8175 -4.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4485 -0.3538 -3.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 1.1811 -4.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1721 0.0620 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5339 1.0088 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8198 -0.1541 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9354 -1.0341 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8914 -2.5477 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 -2.3654 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6476 -0.9331 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 -1.0068 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 -2.8037 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4716 -2.6804 2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0049 -2.1080 4.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0140 -1.1851 3.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 -0.3486 4.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0889 -0.1153 5.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6031 1.5395 2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5863 1.6544 4.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 2.2866 5.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7632 1.6540 5.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 3.9425 5.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 4.1451 4.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 5.5577 4.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 4.7852 2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 5.8220 2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 4.8777 4.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 4.8529 2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 3.2611 2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 4.3256 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 5.2615 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 2.4307 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 3.9172 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7089 3.7931 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 2.5968 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 2.4549 -2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 1.7018 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6657 0.4689 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 0.0263 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 -0.6120 -2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0598 0.1516 -3.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 -2.2692 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 -1.3791 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -4.1672 -3.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 -3.5091 -5.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 -1.9576 -5.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4397 -3.5678 -5.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4063 -4.5719 -4.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5394 -3.6981 -9.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4759 -5.2438 -8.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 -5.5747 -8.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1752 -4.4855 -7.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5107 -7.0782 -7.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -6.0442 -5.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 -7.9801 -6.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -7.4048 -7.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 -5.7959 -4.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7189 -5.2592 -6.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2814 -7.2443 -6.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 -7.7118 -4.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 -5.7312 -3.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 -6.4476 -4.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1178 -4.0491 -5.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5195 -4.9403 -6.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 -4.3662 -4.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4532 -3.5401 -3.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 -2.0797 -5.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2078 -3.0904 -7.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6754 -3.6110 -6.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4147 -1.8760 -7.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 -1.4578 -5.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2015 -1.9359 -3.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5843 -0.6307 -4.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0627 -0.7207 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8272 -1.0498 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9932 1.3968 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3542 1.4435 -2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8921 1.5377 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1912 2.9158 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9467 1.1177 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6041 2.6591 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3689 3.0253 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 3.7557 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8243 2.2950 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2196 1.0460 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2654 0.6371 2.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 1.9726 3.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 -0.1262 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2074 1.2739 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 -0.6144 3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 -0.7744 2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 1.2838 3.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 -0.0798 4.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4296 1.0612 5.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7078 2.5730 4.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1538 2.3574 5.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 1.0809 6.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 3.8836 6.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 2.5542 7.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7307 3.6157 7.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 2.4410 8.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 4.6356 9.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 4.0279 9.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9849 6.0438 7.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3046 5.5906 7.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 7.1528 10.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5655 8.7148 8.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2871 8.5638 8.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 7.6972 7.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 6.0719 10.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 6.0858 9.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1808 7.5988 10.2414 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 64 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 8 82 1 0 8 83 1 0 9 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 15 97 1 0 16 98 1 0 16 99 1 0 17100 1 0 17101 1 0 18102 1 0 18103 1 0 19104 1 0 19105 1 0 20106 1 0 20107 1 0 21108 1 0 21109 1 0 22110 1 0 22111 1 0 23112 1 0 23113 1 0 27114 1 0 27115 1 0 28116 1 6 29117 1 0 29118 1 0 33119 1 0 33120 1 0 34121 1 0 34122 1 0 35123 1 0 35124 1 0 36125 1 0 36126 1 0 37127 1 0 37128 1 0 38129 1 0 38130 1 0 39131 1 0 39132 1 0 40133 1 0 40134 1 0 41135 1 0 41136 1 0 42137 1 0 43138 1 0 43139 1 0 43140 1 0 44141 1 0 44142 1 0 44143 1 0 48144 1 0 48145 1 0 49146 1 0 49147 1 0 50148 1 0 50149 1 0 51150 1 0 51151 1 0 52152 1 0 52153 1 0 53154 1 0 53155 1 0 54156 1 0 54157 1 0 55158 1 0 55159 1 0 56160 1 0 56161 1 0 57162 1 0 57163 1 0 58164 1 0 58165 1 0 59166 1 0 59167 1 0 60168 1 0 60169 1 0 61170 1 0 61171 1 0 62172 1 0 62173 1 0 63174 1 0 63175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 M END