HMDB0295108 RDKit 3D DG(TXB2/0:0/14:0) 112112 0 0 0 0 0 0 0 0999 V2000 -15.0991 -1.7617 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9307 -2.1285 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5872 -2.6576 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4660 -1.7262 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1579 -1.1102 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8884 -0.2488 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0233 0.8755 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7542 1.7266 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6182 0.8485 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3091 1.6092 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2149 0.6730 -0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9486 -0.4664 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8574 -1.3515 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 -0.5724 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6773 -1.0596 -1.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3651 0.6126 -0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1924 1.4266 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 1.9524 -1.6472 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8700 1.0249 -2.6335 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 3.1251 -1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 2.8853 -1.8672 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 2.5043 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 2.3249 0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 2.2794 -1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 0.8222 -1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 -0.1664 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9324 -0.4740 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 -0.1288 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1033 0.7216 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4696 0.0080 0.3315 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3889 1.0276 -0.2768 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6538 2.0688 -0.8908 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3209 1.6357 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9557 1.4580 2.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1180 1.7253 2.8992 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3568 0.3092 2.5123 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 -0.5868 1.5874 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9963 -1.6362 1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 -2.1143 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4414 -3.1551 0.1962 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1755 -3.9445 -0.9264 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7853 -2.4840 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1245 -1.5054 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4549 -0.8729 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4188 -0.1460 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8163 0.4812 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0421 -2.2720 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2173 -0.6796 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3065 -2.2102 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1677 -1.1966 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7051 -2.8733 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5244 -3.0790 -1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3460 -3.5738 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5149 -2.2887 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4852 -0.9172 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9437 -1.8825 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9641 -0.4489 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0931 -1.0000 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6307 0.1071 1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8686 1.5134 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1841 0.4993 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9098 2.5895 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5449 2.1359 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4565 0.1010 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8396 0.4322 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3680 2.4218 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1090 2.0620 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3052 1.2905 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5246 0.2606 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5942 -0.1290 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8329 -1.0972 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6734 -2.2399 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1615 -1.7707 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2949 2.2268 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 0.7381 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 2.3676 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 0.7504 -2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4174 3.9622 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 3.5942 -2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7569 2.8775 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0786 2.5715 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 0.7743 -2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 0.6722 -2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 0.1388 -0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 -1.1720 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3777 -1.1833 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2954 -0.5523 2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 1.2551 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3073 1.5425 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2327 -0.7268 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9905 0.5968 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2631 2.7198 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3266 2.7592 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4008 1.3705 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2556 2.3012 2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4509 2.5865 2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0910 -1.1604 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4582 -2.0120 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9533 -1.7561 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4844 -3.7963 1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1325 -4.9119 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5993 -3.2187 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7116 -1.9028 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3731 -0.6975 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1303 -2.0676 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2137 -1.6901 0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7042 -0.1968 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6224 0.6014 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3310 -0.8487 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8840 1.3465 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5585 -0.2566 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9365 0.8133 -1.7976 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 18 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 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 37 30 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 17 74 1 0 17 75 1 0 18 76 1 6 19 77 1 0 20 78 1 0 20 79 1 0 24 80 1 0 24 81 1 0 25 82 1 0 25 83 1 0 26 84 1 0 26 85 1 0 27 86 1 0 28 87 1 0 29 88 1 0 29 89 1 0 30 90 1 6 31 91 1 6 32 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 35 96 1 0 37 97 1 1 38 98 1 0 39 99 1 0 40100 1 1 41101 1 0 42102 1 0 42103 1 0 43104 1 0 43105 1 0 44106 1 0 44107 1 0 45108 1 0 45109 1 0 46110 1 0 46111 1 0 46112 1 0 M END