HMDB0094372 RDKit 3D DG(a-21:0/0:0/i-21:0) 138137 0 0 0 0 0 0 0 0999 V2000 18.7899 -0.3696 -2.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3794 -0.8326 -2.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3577 0.3046 -2.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6510 1.3332 -1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9940 -0.2891 -2.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9342 0.7715 -2.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5487 0.2287 -2.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3626 -0.3605 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5795 0.6135 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3553 0.0295 1.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0823 -0.2511 2.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9887 -0.9543 1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1557 -0.2363 0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4079 0.9381 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5077 0.4496 2.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4804 -0.5315 1.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5217 -0.0236 0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6727 1.1335 1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8527 0.6975 2.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9618 -0.4638 2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 -0.0918 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7548 1.1086 0.9366 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 -1.0321 0.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3357 -0.6118 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1306 -1.8752 -1.1956 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7015 -2.8176 -0.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0765 -1.6007 -2.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3328 -1.2473 -1.8316 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 -0.8800 -2.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2067 -0.8517 -3.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7400 -0.5364 -2.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 0.7700 -1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0070 1.1524 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0465 1.3384 -1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4171 1.6796 -1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7382 2.9102 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1387 3.1828 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3817 2.1263 1.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8439 1.9852 1.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2012 0.9824 3.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7865 -0.4193 2.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3548 -1.0669 1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8701 -1.1111 1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3966 -1.7688 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8961 -1.8861 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5110 -0.5322 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0274 -0.5783 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5400 -1.2054 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0862 -0.4258 -2.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0512 -1.1316 -0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2213 -0.0597 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3822 -1.2700 -2.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8865 0.4428 -3.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0759 -1.6628 -2.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2049 -1.2038 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4324 0.7084 -3.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6775 1.1618 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9694 1.1539 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5693 2.3700 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0484 -0.7257 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7445 -1.1089 -2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9522 1.0871 -3.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1280 1.6831 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3996 -0.6257 -2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8173 1.0051 -2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4465 -0.9022 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1676 -1.1782 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5875 1.1032 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8784 1.5091 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9626 0.6883 2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0132 -0.9366 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7119 0.7605 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3252 -0.8764 3.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3696 -1.8914 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2569 -1.3666 2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4124 -0.9338 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6677 0.2267 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7777 1.3813 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1093 1.6915 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0554 0.0089 3.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0352 1.3819 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9517 -0.9095 2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9960 -1.4172 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9274 -0.8508 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1022 0.3835 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3287 1.9645 1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 1.4133 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2328 1.5832 2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 0.4156 3.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4331 -0.8003 3.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 -1.3150 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 -0.0623 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8415 0.0452 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 -2.3846 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 -3.5091 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 -0.8132 -3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 -2.5556 -2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4548 -0.4649 -2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1483 -1.3131 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3808 1.6007 -2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 0.7439 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8728 1.9489 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2501 0.2349 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6762 2.0424 -2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0774 0.3486 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0338 1.7224 -2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8898 0.7765 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8642 2.9459 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5384 3.7995 -1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7376 4.1290 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1186 3.6034 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8956 2.5056 2.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8665 1.1812 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3932 1.7585 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2264 2.9693 2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8403 1.2629 4.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3279 1.0097 3.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1738 -1.0227 3.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6760 -0.5468 2.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9926 -2.1316 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0630 -0.6584 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1640 -1.6831 2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2982 -0.0955 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9292 -2.7825 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0919 -1.1845 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1717 -2.4932 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1622 -2.4401 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2731 -0.1061 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0967 0.1654 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4311 -1.1362 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3787 0.4693 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2729 -2.2886 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9461 -0.0070 -2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5710 -1.1243 -2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4512 0.4393 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.5380 -1.9496 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4490 -1.2538 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4438 -0.1864 -1.1988 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 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 48 49 1 0 48 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 24 92 1 0 24 93 1 0 25 94 1 6 26 95 1 0 27 96 1 0 27 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 34104 1 0 34105 1 0 35106 1 0 35107 1 0 36108 1 0 36109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 39114 1 0 39115 1 0 40116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 42121 1 0 43122 1 0 43123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 47130 1 0 47131 1 0 48132 1 0 49133 1 0 49134 1 0 49135 1 0 50136 1 0 50137 1 0 50138 1 0 M END