HMDB0061510 RDKit 3D PE(DiMe(9,5)/DiMe(9,3)) 129130 0 0 0 0 0 0 0 0999 V2000 -3.8856 -4.2449 -1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5997 -3.1826 -3.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -2.0750 -2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4868 -0.9249 -3.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6211 -1.2087 -4.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 -1.7905 -4.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1535 -3.0028 -4.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -3.1377 -3.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 -4.3282 -3.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5232 -5.5450 -4.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 -6.0463 -3.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 -6.4242 -2.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2414 -7.0280 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9003 -6.1651 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 -6.8662 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 -6.0922 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4403 -4.8402 1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 -4.5236 1.8168 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3387 -3.8999 2.2584 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7522 -2.7778 2.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6811 -1.7434 3.4141 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6940 -1.2574 2.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4465 -0.2508 2.9869 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6145 0.3483 1.9202 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.9700 0.8080 0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7459 -0.8305 1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3721 1.6698 2.6105 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6291 2.8284 2.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3963 3.9728 3.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6484 5.2264 2.8752 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 -0.7323 3.8462 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 -0.2776 5.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2033 -0.7620 6.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5493 0.8027 5.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 1.1702 4.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1675 2.1911 4.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8102 2.5503 2.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9081 3.5204 3.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6095 3.9510 1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 2.8353 1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2758 2.0597 1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4471 2.8368 2.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7211 3.2710 3.4496 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8652 3.9415 3.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4222 4.5503 4.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0972 6.0061 4.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6496 6.8086 3.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3788 3.9410 2.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6579 4.5272 1.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4741 3.2393 1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6224 2.9846 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 -1.9078 -3.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1501 -1.5757 -2.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 -1.0757 -3.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 0.3620 -3.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1038 -4.2169 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8440 -3.9469 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9985 -5.2440 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8883 -3.6534 -3.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5225 -2.8171 -3.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 -2.4800 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5641 -1.6716 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 -0.1246 -2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 -0.4874 -3.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 -0.2534 -4.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1732 -1.8865 -5.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1311 -4.1160 -4.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -4.4635 -2.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -5.3904 -5.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 -6.3879 -4.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3078 -5.2502 -3.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 -6.9256 -3.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 -5.5100 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 -7.0894 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1148 -8.0294 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 -7.2542 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 -5.1981 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 -5.9670 -1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 -7.2899 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -7.7749 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2834 -6.7490 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1.0436 1.6297 2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5112 4.4239 3.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 3.1073 3.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3893 4.6983 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8779 4.4310 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7512 3.3247 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 2.1331 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5707 1.2063 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8826 1.5405 2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5308 4.4205 4.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0813 3.9983 5.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9675 6.0742 4.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 6.4181 5.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5160 7.9030 3.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7320 6.6048 3.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0972 6.6717 2.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5106 5.5004 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4250 4.5717 2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0194 3.8032 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6180 2.5693 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5315 3.9722 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8721 2.3148 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0412 -1.6856 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9567 -2.2332 -3.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3477 -0.4958 -2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 0.8303 -3.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4675 0.4592 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 0.9552 -3.6523 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 2 0 17 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 24 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 21 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 45 46 1 0 46 47 1 0 44 48 2 0 48 49 1 0 48 50 1 0 50 51 1 0 8 52 2 0 52 53 1 0 52 54 1 0 54 55 1 0 54 6 2 0 50 42 2 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 20 83 1 0 20 84 1 0 21 85 1 1 22 86 1 0 22 87 1 0 26 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 29 92 1 0 30 93 1 0 30 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 45111 1 0 45112 1 0 46113 1 0 46114 1 0 47115 1 0 47116 1 0 47117 1 0 49118 1 0 49119 1 0 49120 1 0 51121 1 0 51122 1 0 51123 1 0 53124 1 0 53125 1 0 53126 1 0 55127 1 0 55128 1 0 55129 1 0 M END