HMDB0116155 RDKit 3D CDP-DG(i-12:0/a-21:0) 148149 0 0 0 0 0 0 0 0999 V2000 -1.5712 11.4190 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5072 11.1889 -2.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1955 9.8366 -2.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9633 9.9484 -3.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 8.9979 -3.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4082 8.6258 -2.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 7.8141 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3303 6.4983 -1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9584 5.8335 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2759 4.4958 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1298 3.5126 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 2.2062 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0739 1.6434 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7652 0.3603 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 0.1179 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 -0.0172 -2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 -0.0373 -2.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3831 -0.9508 -2.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3179 -1.0999 -1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0408 -1.6020 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5751 -2.9796 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4985 -3.8838 -0.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 -3.4495 -0.2634 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 -4.8273 -0.1512 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3397 -5.4407 -1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -4.9762 -1.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1039 -4.9241 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 -5.3609 -0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 -4.3674 -2.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 -4.4971 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7538 -4.0184 -1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0403 -4.8007 -3.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2902 -4.2846 -3.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4442 -2.8871 -4.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6357 -2.2760 -5.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1724 -2.2280 -5.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5059 -1.4416 -6.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0212 -1.4481 -5.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 -0.0312 -6.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 -5.1056 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 -6.4509 1.3397 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 -6.8230 2.8153 P 0 0 0 0 0 5 0 0 0 0 0 0 2.5209 -6.8658 3.8422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6737 -8.3536 2.8353 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2497 -5.7199 3.3463 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 -4.8150 4.6651 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.1725 -5.1975 5.8371 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -5.1643 5.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5112 -3.1527 4.3929 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 -2.4530 5.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 -0.9537 5.0746 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1738 -0.5801 5.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 0.8035 5.3776 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2661 1.4702 5.6251 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2834 2.7518 5.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4674 3.4431 6.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 2.7651 6.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9257 3.4029 6.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 1.4740 5.7491 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4414 0.8294 5.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4646 -0.3898 5.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 0.9653 6.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 0.7679 7.7169 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 -0.1778 6.1050 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2147 -0.9514 7.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 10.6973 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 12.3737 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5494 11.7514 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7266 11.8834 -3.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 11.6298 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 9.2054 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 10.3695 -4.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 8.9130 -3.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 10.5709 -3.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 8.0236 -3.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 9.3885 -4.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1183 7.9665 -2.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 9.4822 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3241 8.4228 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9135 7.6169 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 6.5794 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 5.8600 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 6.4620 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8472 5.6857 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1193 4.1100 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 4.6357 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 3.9103 -2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0045 3.2751 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 2.4852 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0044 1.5448 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 2.4006 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 1.6026 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0902 -0.5020 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 0.1770 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 -0.9282 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 0.7737 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 0.5608 -2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -1.1077 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 1.0649 -2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8565 -0.0173 -4.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0558 -1.9994 -3.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0513 -0.6671 -3.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 -0.0456 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 -1.6545 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 -0.8558 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1029 -1.5658 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 -5.3388 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 -6.5455 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 -5.5729 -2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 -5.0682 -2.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 -3.3676 -2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6748 -5.5150 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3798 -3.8590 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6065 -4.2308 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 -2.9588 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 -4.7889 -3.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2689 -5.8754 -2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1230 -4.4951 -3.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6202 -4.9484 -4.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4171 -2.1983 -3.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5562 -2.6974 -4.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8718 -2.7981 -6.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0105 -1.2140 -5.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8879 -1.7992 -4.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 -3.2499 -5.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7728 -2.0113 -7.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 -1.7590 -6.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7563 -2.1449 -5.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 -0.4175 -5.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 0.2921 -5.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2652 0.6647 -6.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9055 -0.0112 -6.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 -4.9068 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5734 -4.4169 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -8.8491 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9568 -4.6539 4.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -2.7260 6.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 -2.7316 5.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4118 -0.6560 4.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 1.1194 4.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3376 3.2791 6.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 4.4803 6.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9986 4.4454 6.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7703 2.8892 6.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 1.9438 6.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0634 1.6241 8.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 0.2288 5.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9227 -0.4776 7.7376 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 3 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 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 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 37 39 1 0 24 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 42 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 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 2 0 56 57 1 0 57 58 1 0 57 59 2 0 59 60 1 0 60 61 2 0 53 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 64 51 1 0 60 54 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 20105 1 0 20106 1 0 24107 1 1 25108 1 0 25109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 38127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 39132 1 0 40133 1 0 40134 1 0 44135 1 0 48136 1 0 50137 1 0 50138 1 0 51139 1 6 53140 1 6 55141 1 0 56142 1 0 58143 1 0 58144 1 0 62145 1 0 63146 1 0 64147 1 6 65148 1 0 M END