HMDB0094481 RDKit 3D DG(22:0/19:0/0:0) 135134 0 0 0 0 0 0 0 0999 V2000 -16.9189 0.9859 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6648 1.2431 -1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5179 0.2649 -2.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4383 -1.1505 -2.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5082 -2.1028 -2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7905 -2.2363 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5894 -1.4462 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7006 0.0069 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4223 0.7489 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0554 0.4096 1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8503 1.1346 1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5651 0.8824 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0876 -0.5417 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9278 -1.0603 2.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1341 -0.4339 3.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7201 -0.1675 3.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9402 0.7120 2.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7568 0.5513 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7918 1.6858 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4462 1.5306 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7261 0.1838 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5606 0.1557 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 -0.1208 1.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 0.4049 -0.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 0.3420 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 0.6407 0.2237 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2251 2.0157 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 3.0284 0.5119 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -0.3309 -0.7207 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5481 -1.2182 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -1.0865 0.7452 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9768 -2.2011 -1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -2.9917 -1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5013 -2.3401 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6900 -1.2382 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2396 -0.8508 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4520 0.2588 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6773 0.9841 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4663 1.6911 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4538 1.1877 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3350 0.0267 -1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4551 -1.3029 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8730 -1.4674 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9392 -1.4076 -1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3005 -1.6164 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6380 -0.6047 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6746 0.7679 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9943 1.7891 0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0248 3.1737 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8753 1.7225 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8515 1.2038 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9063 -0.0190 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9683 2.2501 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8711 1.5029 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2867 0.5474 -3.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5489 0.5860 -3.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5133 -1.5047 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6993 -1.5876 -3.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6934 -2.2898 -3.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0013 -3.1971 -2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5540 -2.1895 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4994 -3.3619 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7817 -1.7985 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1336 -1.8691 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9416 0.4267 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4643 0.3578 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6467 0.4559 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6010 1.8378 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9450 -0.6957 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9132 0.7597 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7354 1.0690 2.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0762 2.2367 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6380 1.1418 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7950 1.5569 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2246 -0.7025 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8893 -1.1990 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4727 -2.1191 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9569 -1.4063 2.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6704 0.5247 3.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3268 -1.0915 4.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1647 -1.2137 3.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3844 0.1009 4.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 0.6874 3.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1825 1.8200 2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6633 0.8098 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4180 -0.4321 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3596 2.6643 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9451 1.7905 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3666 1.5385 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 2.3297 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 0.1794 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 -0.6747 -0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 -0.6345 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 1.1518 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8459 0.5840 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2923 2.2052 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6389 2.1296 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 2.9270 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1415 -1.7512 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 -2.8844 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2724 -3.8786 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9837 -3.5239 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2758 -3.1588 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7935 -1.9499 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2417 -0.2718 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5872 -1.4945 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3960 -0.7393 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6767 -1.8386 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6049 1.0479 0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0208 -0.1202 1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3978 1.7239 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3402 0.2608 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7138 2.3597 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9777 2.5922 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6989 2.0819 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4584 1.1446 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3370 0.0546 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0795 0.0061 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2772 -2.1673 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8305 -1.3770 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8747 -2.4990 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0360 -0.7112 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8057 -2.2487 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9693 -0.4586 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4137 -2.6627 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0449 -1.5060 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9448 -0.6448 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6612 -0.8715 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4636 0.7999 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7276 1.0151 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1772 1.6484 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9548 1.4683 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2366 3.2739 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0081 3.3393 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8129 3.9403 1.0332 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 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 2 0 30 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 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 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 17 83 1 0 17 84 1 0 18 85 1 0 18 86 1 0 19 87 1 0 19 88 1 0 20 89 1 0 20 90 1 0 21 91 1 0 21 92 1 0 25 93 1 0 25 94 1 0 26 95 1 1 27 96 1 0 27 97 1 0 28 98 1 0 32 99 1 0 32100 1 0 33101 1 0 33102 1 0 34103 1 0 34104 1 0 35105 1 0 35106 1 0 36107 1 0 36108 1 0 37109 1 0 37110 1 0 38111 1 0 38112 1 0 39113 1 0 39114 1 0 40115 1 0 40116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 45125 1 0 45126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 48131 1 0 48132 1 0 49133 1 0 49134 1 0 49135 1 0 M END