HMDB0095352 RDKit 3D TG(i-12:0/15:0/10:0) 122121 0 0 0 0 0 0 0 0999 V2000 -4.5278 2.5029 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6498 3.7093 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5197 4.4289 -0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9095 3.4523 -1.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7168 4.0395 -3.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 2.9294 -4.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 3.4443 -5.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2768 2.4768 -6.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 1.2667 -6.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 0.2463 -5.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2655 -0.3447 -4.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -1.3871 -4.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 -2.0195 -3.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3467 -2.7557 -3.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2883 -3.3167 -2.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 -4.0452 -3.2653 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 -3.0285 -1.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9107 -3.4775 -0.5186 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0387 -4.3459 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 -3.6048 0.7583 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1006 -4.0992 1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 -5.2853 1.9246 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2742 -3.2807 1.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2959 -4.0894 2.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4704 -3.1698 2.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5643 -3.8590 3.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7412 -2.9464 3.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3571 -2.4286 2.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8634 -3.4714 1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9288 -4.3431 2.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4186 -5.3939 1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5223 -2.3819 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 -2.9265 1.3573 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0570 -2.1054 2.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 -0.8829 1.9447 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8643 -2.6294 3.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8022 -1.6557 3.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 -0.4399 4.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 0.3986 5.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8421 1.6781 5.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 2.6210 4.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1068 2.9622 3.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3825 3.6143 4.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2422 3.9032 2.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5509 4.5561 3.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5571 2.5876 2.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9402 1.5748 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1777 2.3346 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2196 2.7228 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 3.4248 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2093 4.3990 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8401 5.2776 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5551 4.7252 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8998 3.1989 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 2.5797 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 4.3256 -3.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 4.9217 -3.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 2.5623 -3.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 2.1396 -4.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 4.3611 -5.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 3.7983 -5.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 2.2336 -5.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9842 2.9953 -7.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 0.6938 -7.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9409 1.5318 -7.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 -0.6564 -6.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 0.3884 -5.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7023 0.4583 -4.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6441 -0.9275 -5.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4662 -0.8376 -3.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4137 -2.1426 -4.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 -2.7800 -2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 -1.2939 -2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 -2.1612 -4.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 -3.6444 -4.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7352 -4.1503 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6188 -4.7056 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 -5.2614 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0121 -2.3474 2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7569 -2.9540 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 -4.4150 3.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5911 -4.9932 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0831 -2.3112 3.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8234 -2.7281 1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1268 -4.0311 4.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8116 -4.8566 3.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3844 -2.1046 4.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4800 -3.5065 4.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1764 -1.7331 2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6101 -1.7980 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3546 -2.9992 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0992 -4.1338 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4349 -4.8809 3.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7915 -3.7745 2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3074 -5.0547 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6835 -6.2948 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5779 -5.6610 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0546 -1.6323 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -1.8791 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2370 -3.0507 4.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4581 -3.5029 2.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5746 -1.3060 3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3853 -2.1605 4.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 -0.7927 5.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5425 0.1624 3.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0615 0.4939 4.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7198 -0.2286 5.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0695 1.4484 6.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 2.1638 6.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2282 2.2506 4.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9813 3.5690 5.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5576 3.7430 3.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2661 2.1285 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0938 4.6044 4.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9031 3.0340 4.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6971 4.6179 2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2497 4.4166 2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0383 4.0463 4.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4395 5.6469 3.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8573 2.4712 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6268 2.5748 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4968 1.7889 2.9677 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 2 0 15 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 18 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 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 44 46 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 14 74 1 0 14 75 1 0 18 76 1 6 19 77 1 0 19 78 1 0 23 79 1 0 23 80 1 0 24 81 1 0 24 82 1 0 25 83 1 0 25 84 1 0 26 85 1 0 26 86 1 0 27 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 29 92 1 0 30 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 45117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 46122 1 0 M END