HMDB0094636 RDKit 3D DG(a-25:0/22:0/0:0) 153152 0 0 0 0 0 0 0 0999 V2000 6.2936 -5.6184 -3.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9778 -4.2905 -3.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3392 -3.2434 -3.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -1.9284 -3.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4870 -0.8502 -2.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6067 -1.2126 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0441 -0.1050 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1512 -0.3713 1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5703 0.7968 2.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1069 1.0145 1.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -0.1753 2.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 0.0934 2.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9807 -1.0417 2.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4906 -0.8819 2.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -0.8515 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 -0.6761 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 -0.7797 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7079 -0.6331 -1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6761 -1.6120 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0188 -1.4822 -1.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0275 -2.4222 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4923 -3.8195 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8621 -4.6665 -1.8942 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6051 -4.0862 -0.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8722 -5.1330 0.3333 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3656 -4.8495 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 -5.9901 0.8415 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2255 -5.2774 1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0112 -3.9972 2.3996 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1754 -3.6273 3.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5246 -4.4515 4.5388 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9112 -2.1602 4.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2319 -1.4683 4.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2008 -0.0114 4.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4125 0.3557 5.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4379 1.8261 5.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9361 2.7064 4.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 2.4805 4.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1056 3.4563 3.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 3.3138 2.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 4.3058 1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 4.1207 1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5759 5.1543 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 5.2021 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7361 4.1521 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 3.6723 -1.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 3.0350 -2.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 2.7090 -3.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2704 1.7957 -4.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2168 0.4128 -3.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 -0.3386 -3.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 -1.6889 -3.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2114 -2.4905 -3.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 -2.4009 -3.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3731 -3.7621 -3.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8274 -6.3113 -3.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2266 -6.1483 -4.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2357 -5.5108 -3.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0623 -4.4063 -3.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9490 -3.9673 -5.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 -3.6402 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2688 -3.1819 -3.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9091 -1.5862 -4.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1326 -2.0692 -3.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0475 0.1149 -2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4598 -0.6366 -2.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1409 -2.1850 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7044 -1.3276 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9715 0.0354 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6465 0.8170 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 -1.3329 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2362 -0.3993 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1178 1.6928 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7559 0.6186 3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9513 1.2886 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 1.8799 2.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 -0.2352 3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6654 -1.0845 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4999 1.0114 2.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 0.3087 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 -1.0367 3.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 -2.0065 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8249 0.0472 2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0967 -1.7011 2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2016 0.0142 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 -1.7610 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5343 0.3394 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8896 -1.4072 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 -1.7972 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 -0.0517 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6532 -0.8584 -2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1063 0.3873 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3219 -2.6601 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7540 -1.4843 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4544 -0.4685 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9581 -1.7399 -2.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9588 -2.3523 -1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2012 -2.0037 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9765 -6.1143 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9532 -4.6048 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -4.0231 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 -6.7979 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2568 -5.6251 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5241 -5.9893 2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 -2.1607 4.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3394 -1.7061 3.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7756 -1.9933 4.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8379 -1.7345 3.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2620 0.3138 4.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8693 0.5809 3.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4088 -0.1090 5.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9591 -0.1215 6.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8591 2.0235 6.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5010 2.0750 6.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6187 2.7039 3.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 3.7704 5.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2453 1.4429 4.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 2.7468 5.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7502 3.3464 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3071 4.4730 3.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0449 3.5341 3.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4938 2.2801 2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 5.3354 2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8398 4.0283 0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3226 3.0913 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 4.3344 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 6.1442 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 5.1792 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5791 5.6021 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0732 6.1287 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8227 3.2070 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8433 4.4721 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2431 2.8438 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 4.4220 -2.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 3.6607 -2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 2.0232 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1577 2.3330 -4.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 3.6580 -4.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 2.2334 -3.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 1.6126 -5.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 0.4129 -2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1073 -0.1239 -3.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 -0.4799 -5.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 0.2011 -3.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 -1.6441 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 -1.9827 -3.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 -2.5860 -4.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 -3.4748 -3.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0891 -2.4486 -5.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1343 -1.8000 -3.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 -4.4569 -3.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 -4.2187 -3.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 -3.6286 -2.2068 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 25 28 1 0 28 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 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 52 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 14 83 1 0 14 84 1 0 15 85 1 0 15 86 1 0 16 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 18 91 1 0 18 92 1 0 19 93 1 0 19 94 1 0 20 95 1 0 20 96 1 0 21 97 1 0 21 98 1 0 25 99 1 6 26100 1 0 26101 1 0 27102 1 0 28103 1 0 28104 1 0 32105 1 0 32106 1 0 33107 1 0 33108 1 0 34109 1 0 34110 1 0 35111 1 0 35112 1 0 36113 1 0 36114 1 0 37115 1 0 37116 1 0 38117 1 0 38118 1 0 39119 1 0 39120 1 0 40121 1 0 40122 1 0 41123 1 0 41124 1 0 42125 1 0 42126 1 0 43127 1 0 43128 1 0 44129 1 0 44130 1 0 45131 1 0 45132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 53146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 55153 1 0 M END