HMDB0095239 RDKit 3D TG(i-12:0/14:0/i-13:0) 128127 0 0 0 0 0 0 0 0999 V2000 -5.1109 6.6281 4.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1505 6.5788 3.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 6.8713 3.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 6.8413 2.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 5.4968 1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6281 5.4976 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 4.1686 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 3.0846 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 1.6969 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 0.7509 1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 -0.6809 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 -1.2581 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5585 -0.9693 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3891 -1.3288 -1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 -1.4461 -1.5201 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5985 -1.5666 -3.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 -1.9002 -4.1497 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3769 -3.3217 -4.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 -4.3425 -3.8011 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 -4.6382 -2.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7095 -3.9437 -2.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 -5.8066 -1.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 -5.3350 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 -6.4452 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 -5.9173 1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5141 -6.9495 2.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3437 -6.3028 3.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 -5.1269 4.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 -5.3858 4.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 -6.3755 6.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 -5.9769 7.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 -4.6708 7.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1966 -7.0590 8.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 -1.0122 -5.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 0.3594 -5.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 1.2282 -6.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 0.8141 -7.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6914 2.7219 -5.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4852 3.0155 -4.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4575 4.4833 -4.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 5.1888 -4.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 4.5844 -4.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 4.5981 -3.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 3.9350 -3.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 3.8769 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5791 3.2137 -1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5158 1.8085 -2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6289 3.9781 -2.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5214 6.7435 5.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7691 7.5101 4.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6817 5.6887 4.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4711 7.3237 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2082 5.5358 2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 6.1592 4.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7353 7.9011 4.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9719 7.6820 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 7.0660 2.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 4.7702 2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6666 5.1998 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3538 5.7378 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 6.3360 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 4.2597 -0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 4.0085 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 3.2919 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 3.0156 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 1.5422 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 1.8567 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 0.8641 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0387 1.1630 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 -1.1589 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3819 -1.1436 2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2713 -2.4013 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 -1.1857 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 -1.5377 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 0.0737 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 -1.8816 -3.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4732 -3.3960 -5.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3078 -3.4315 -5.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0281 -6.6502 -2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -6.1069 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 -4.9341 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -4.5200 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5187 -6.8527 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0184 -7.2401 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 -5.5207 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6456 -5.0702 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 -7.7268 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 -7.4086 2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 -5.9022 3.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7473 -7.0445 4.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4684 -4.6792 4.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 -4.3429 3.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 -5.7556 4.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0239 -4.4237 5.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 -7.4021 5.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5921 -6.3932 6.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 -5.9814 6.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 -4.3667 7.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1225 -4.7542 8.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7081 -3.8446 7.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8734 -6.8611 9.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 -8.0673 7.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1668 -6.8686 8.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 -1.3392 -5.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.2065 -6.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 3.1116 -6.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6417 3.1548 -6.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 2.5895 -4.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 2.4725 -3.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 4.9120 -4.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 4.6980 -3.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 5.0282 -5.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6485 6.2735 -4.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 5.2009 -5.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 3.5565 -4.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 5.5831 -2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 3.9015 -2.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 4.5671 -3.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 2.9415 -3.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 4.9129 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 3.2725 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 3.1403 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 1.4648 -2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0916 1.1002 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9291 1.7872 -3.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4373 5.0681 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6035 3.8450 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8002 3.6043 -3.3423 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 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 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 1 0 31 33 1 0 17 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 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 46 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 17 76 1 1 18 77 1 0 18 78 1 0 22 79 1 0 22 80 1 0 23 81 1 0 23 82 1 0 24 83 1 0 24 84 1 0 25 85 1 0 25 86 1 0 26 87 1 0 26 88 1 0 27 89 1 0 27 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 32100 1 0 33101 1 0 33102 1 0 33103 1 0 34104 1 0 34105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 47123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 M END