HMDB0094550 RDKit 3D DG(i-24:0/17:0/0:0) 135134 0 0 0 0 0 0 0 0999 V2000 -0.2582 -0.4184 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2699 0.5304 2.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6249 1.2325 2.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 2.1615 3.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8807 2.9124 3.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2761 3.7884 2.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2102 4.8044 2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6451 5.6514 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5779 6.6593 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 5.9304 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7369 6.9182 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 6.0682 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 5.2113 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 6.0798 1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 5.2315 2.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 4.1750 2.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5853 3.3310 3.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5445 3.7765 4.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 2.0251 3.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3741 1.1519 4.3889 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1597 0.2063 4.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 -0.5117 3.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4535 0.2529 3.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8210 -0.5223 2.8667 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2974 -1.4425 1.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5494 -1.6391 2.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3419 -2.1266 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9183 -2.9251 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7624 -3.6336 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2023 -4.3832 -1.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2015 -5.1662 -2.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 -6.3410 -2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -6.3398 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 -5.4262 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2104 -5.6716 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 -4.9256 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 -4.9472 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 -4.4380 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1697 -4.5710 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 -4.0381 -1.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0951 -4.1834 -2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5513 -3.6240 -3.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2566 -2.1311 -3.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7620 -1.6723 -4.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5385 -0.1981 -5.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1036 0.2225 -5.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9304 1.6932 -5.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 2.0400 -5.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5712 2.1948 -6.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 0.0128 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3622 -1.3388 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 -0.7954 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 1.3226 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 -0.0360 2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8112 1.7565 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4249 0.4693 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 2.8403 3.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 1.5324 4.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 3.5021 4.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7241 2.1899 3.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 4.2677 2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 3.1493 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 5.5134 3.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2133 4.3854 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9741 5.0445 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5286 6.2534 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9534 7.2315 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3844 7.3672 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 5.2711 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 5.2604 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 7.6878 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 7.3754 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7369 6.7480 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6171 5.4844 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2853 4.6281 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7209 4.4030 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8402 6.5410 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 6.8805 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7672 5.9421 3.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 4.8261 3.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 4.6673 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7490 3.5200 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 1.6406 5.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3286 0.8610 4.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5044 -0.4525 5.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 -0.5282 3.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8531 -0.4287 4.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2850 0.8857 3.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7109 -2.8059 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6119 -1.3590 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3724 -2.2452 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 -3.6476 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1889 -4.1030 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 -2.7407 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6226 -3.6312 -2.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1124 -4.9831 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3873 -4.5148 -3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7343 -5.5108 -3.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7872 -6.6800 -2.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2759 -7.2465 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3733 -7.3807 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 -6.2678 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -5.7529 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 -4.3683 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 -6.7960 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 -5.4285 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4899 -3.8433 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0898 -5.2335 2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 -5.9890 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8954 -4.3108 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 -3.4138 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 -5.0998 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6035 -4.0115 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4522 -5.6345 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 -4.5550 -2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 -2.9286 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3001 -5.2915 -2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6714 -3.8097 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6229 -3.7603 -3.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0046 -4.1217 -4.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7648 -1.5906 -2.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1643 -1.9491 -3.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3751 -2.3126 -5.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8710 -1.8066 -4.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1175 0.3326 -4.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0493 0.0739 -6.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5335 -0.3942 -5.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6919 -0.0224 -4.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4317 2.2211 -4.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0975 2.1917 -4.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2682 2.9934 -5.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8108 1.2777 -5.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 3.2715 -6.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1618 1.6987 -7.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6761 2.1864 -6.5482 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 20 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 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 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 47 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 20 83 1 1 21 84 1 0 21 85 1 0 22 86 1 0 23 87 1 0 23 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 31 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 48130 1 0 48131 1 0 48132 1 0 49133 1 0 49134 1 0 49135 1 0 M END