HMDB0109826 RDKit 3D TG(i-19:0/13:0/14:0) 149148 0 0 0 0 0 0 0 0999 V2000 1.8804 8.2989 -3.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4468 7.3402 -2.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 7.5382 -2.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5884 6.6146 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3981 5.1701 -1.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0545 4.2196 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5073 4.3616 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1543 3.4097 1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 1.9599 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6145 1.0015 2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 -0.4190 1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0216 -1.4410 2.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6843 -1.5758 3.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3906 -2.0294 4.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 -2.0031 5.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 -2.5197 3.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -2.9495 4.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0459 -3.5131 3.4166 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4304 -4.8827 2.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1015 -4.8264 1.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 -4.4273 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 -4.0981 0.3897 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3317 -4.3466 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 -3.8251 -1.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 -3.6152 -3.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9803 -2.7341 -3.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9505 -1.2814 -3.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9212 -1.0251 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 0.3820 -1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.2647 -1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 0.7362 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 1.4958 -1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 2.8721 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 4.0113 -1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6598 5.3512 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 5.6385 -1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 6.9762 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4927 7.0403 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 8.4038 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3672 6.0038 1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3116 -2.7578 2.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -2.5371 2.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 -3.0648 3.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8355 -1.7480 1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 -1.8266 1.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1362 -1.0611 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9475 -1.5712 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3439 -3.0265 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1318 -3.4971 -1.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5492 -4.9697 -2.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3637 -5.5080 -3.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7492 -6.9510 -3.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1812 -7.2385 -3.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5263 -8.7006 -3.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6814 -9.5976 -2.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8896 7.8619 -4.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 9.2706 -3.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 8.4509 -3.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 7.5227 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1812 6.3265 -2.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3629 7.4009 -3.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 8.5794 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6684 6.8536 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1320 6.8008 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 4.9602 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 4.9585 -2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1436 4.5125 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0166 3.2164 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6731 5.3867 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 4.0824 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 3.5676 2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2569 3.6518 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8121 1.8354 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2311 1.8116 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7170 1.1308 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2976 1.0906 3.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7703 -0.4256 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 -0.5805 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1163 -1.3163 2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7913 -2.4429 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4959 -2.2495 4.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9067 -0.5933 4.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 -2.1417 4.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -3.7493 4.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2812 -3.8402 4.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -5.3154 3.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 -5.5685 2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 -5.3772 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2054 -3.7086 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -3.1058 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6405 -4.7493 -2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9826 -3.3047 -3.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 -4.6444 -3.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1521 -2.8008 -4.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9761 -3.1771 -3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8651 -0.7580 -3.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1119 -0.8244 -3.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 -1.4697 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -1.5441 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8437 0.3175 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9140 0.8600 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 1.4909 -2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 2.2392 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4013 -0.3085 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5316 0.4666 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 1.4056 -2.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6339 0.8894 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 2.9455 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0874 3.0601 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 4.1533 -2.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9044 3.9702 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0662 6.0913 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6229 5.3136 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1111 5.7317 -2.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 4.8804 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 7.8243 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6046 7.0737 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 6.9623 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 8.5336 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4356 9.2087 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0854 8.4318 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1343 4.9968 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4294 6.2301 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1402 6.0669 2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6438 -2.0690 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5584 -0.6583 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6536 -2.8911 2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 -1.3566 2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8992 -0.0011 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2074 -1.1869 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 -1.4458 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 -1.0104 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7383 -3.6484 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 -3.1803 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6582 -2.8833 -2.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0222 -3.5318 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6026 -5.0463 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9207 -5.4968 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0795 -4.9283 -4.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 -5.2883 -3.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4949 -7.3504 -4.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0456 -7.5182 -2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8208 -6.6483 -3.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3307 -7.0275 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5747 -8.8609 -3.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4362 -8.9486 -4.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3038 -10.3875 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8627 -10.0850 -3.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 -8.9832 -1.6973 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 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 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 38 40 1 0 18 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 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 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 6 68 1 0 7 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 9 74 1 0 10 75 1 0 10 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 12 80 1 0 13 81 1 0 13 82 1 0 17 83 1 0 17 84 1 0 18 85 1 1 19 86 1 0 19 87 1 0 23 88 1 0 23 89 1 0 24 90 1 0 24 91 1 0 25 92 1 0 25 93 1 0 26 94 1 0 26 95 1 0 27 96 1 0 27 97 1 0 28 98 1 0 28 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 36115 1 0 37116 1 0 37117 1 0 38118 1 0 39119 1 0 39120 1 0 39121 1 0 40122 1 0 40123 1 0 40124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 53144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 55149 1 0 M END