HMDB0094344 RDKit 3D DG(21:0/0:0/19:0) 132131 0 0 0 0 0 0 0 0999 V2000 -19.5712 1.2241 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0420 1.2812 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5128 -0.0169 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0229 -0.1525 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5528 -0.0323 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0331 -0.1602 1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5397 -1.4665 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0889 -1.6600 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3350 -1.6736 1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2954 -0.5075 2.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8019 0.7551 2.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4132 0.6876 1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3641 0.3631 2.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9851 0.3529 2.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8834 -0.6772 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4804 -0.7284 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1290 0.5600 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8413 0.6497 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 0.5234 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1583 -0.6845 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 -0.4778 0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1602 -1.3532 1.6038 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 0.6389 0.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 1.0098 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 0.1796 0.1266 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2592 -1.1710 0.3662 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 0.4518 -1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 0.0384 -1.9061 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 -1.1081 -2.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7141 -2.1672 -1.5781 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5516 -1.2751 -2.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0766 0.0433 -3.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3693 1.0491 -2.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8627 2.3089 -2.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0975 2.0903 -3.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2917 1.6108 -2.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4611 1.4007 -3.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7229 0.9622 -3.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5632 -0.3261 -2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8179 -0.8299 -1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4497 0.1023 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5926 0.4095 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1896 -0.6970 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1174 -1.4921 2.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8159 -0.8731 3.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8288 0.1604 3.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1825 -0.0792 2.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4224 -0.4836 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9811 2.0775 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.7987 1.2819 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.9617 0.2681 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7187 2.1500 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8058 1.4991 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8463 -0.0780 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9487 -0.8981 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5167 0.5900 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7710 -1.1620 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0217 -0.8046 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8723 0.9555 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8099 -0.0002 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6220 0.6298 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8368 -1.6451 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0539 -2.3362 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5972 -0.9999 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8999 -2.6972 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7642 -2.5384 2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2662 -2.0161 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4703 -0.7735 3.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1473 -0.3329 3.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5249 1.2185 1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7442 1.5096 3.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3593 -0.0348 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1550 1.6840 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3216 1.1218 3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5563 -0.6055 3.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8295 1.3953 1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1935 0.2182 2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6243 -0.6010 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0068 -1.6755 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8101 -1.1902 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6194 -1.4791 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1971 1.4228 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9436 0.8627 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8283 -0.0890 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7866 1.6587 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4457 1.4019 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6985 0.7566 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7362 -0.8979 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1207 -1.5698 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 2.0863 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 0.9077 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 0.4850 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 -1.5901 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 1.5775 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 0.0510 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4997 -2.0324 -3.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2479 -1.6295 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9567 -0.1786 -3.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3444 0.5372 -3.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4348 1.3273 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1154 0.7261 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0853 2.6911 -3.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0568 3.1347 -2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9329 1.4576 -4.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3630 3.1095 -4.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4434 2.3749 -2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9674 0.6421 -2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5757 2.3374 -4.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1533 0.6255 -4.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0869 1.7931 -2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4731 0.8021 -3.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7622 -0.3099 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2452 -1.0939 -3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6298 -1.8405 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5732 -0.9538 -2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5786 1.0809 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4371 -0.2540 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1146 1.2073 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6468 0.9297 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4466 -1.4007 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4459 -0.2365 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4457 -2.3072 2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7831 -2.1557 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2680 -1.7871 3.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9853 -0.6142 4.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0140 0.4321 4.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4689 1.1670 2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7542 0.9017 2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7357 -0.8141 3.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3908 0.3748 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5259 -0.7951 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8998 -1.3861 0.9449 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 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 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 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 6 61 1 0 7 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 15 79 1 0 16 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 18 84 1 0 18 85 1 0 19 86 1 0 19 87 1 0 20 88 1 0 20 89 1 0 24 90 1 0 24 91 1 0 25 92 1 1 26 93 1 0 27 94 1 0 27 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 33101 1 0 34102 1 0 34103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 37108 1 0 37109 1 0 38110 1 0 38111 1 0 39112 1 0 39113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 48132 1 0 M END