HMDB0094888 RDKit 3D TG(i-12:0/10:0/a-13:0)[rac] 116115 0 0 0 0 0 0 0 0999 V2000 -6.5851 3.8838 -2.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0131 5.2913 -2.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6104 5.3358 -1.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 4.4364 -2.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2781 4.4687 -2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6477 5.8472 -2.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 5.7913 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 4.8608 -2.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0483 4.8279 -1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9063 3.8870 -2.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 4.3229 -3.4891 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 2.5563 -2.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8329 1.6687 -2.8911 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9213 1.0387 -2.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4111 0.3042 -0.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1967 -0.3936 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4360 -0.3934 -0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6166 -1.1352 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1703 -2.5340 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 -3.1594 1.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0853 -4.5780 1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5653 -5.0532 2.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 -6.3931 3.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7394 -6.7790 2.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 -6.7062 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 -7.2578 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 -7.1833 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 -6.5054 1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8678 0.6602 -3.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2092 -0.0290 -2.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 -0.9546 -2.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -1.1780 -3.8935 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5342 -1.6942 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 -0.8683 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 -0.0026 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 0.8476 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6081 0.0709 2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 -0.8982 3.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -0.3476 3.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 0.6764 4.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 1.2950 5.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 0.2973 6.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7109 2.2867 5.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 1.8680 3.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5633 3.4609 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6701 3.9753 -2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1189 3.2465 -3.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0935 5.6500 -3.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6550 5.9026 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5865 5.0739 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2495 6.3790 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6629 4.7241 -3.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0209 3.3918 -2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 3.8576 -2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 4.0945 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5339 6.1820 -3.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2694 6.5976 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2789 5.5288 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 6.8249 -1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 5.1647 -3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 3.8203 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 4.5509 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 5.8318 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2989 2.2502 -3.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5012 1.8882 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6088 0.4815 -2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4064 -1.2352 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 -0.5826 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5242 -2.4968 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0756 -3.1220 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 -2.5695 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 -3.1096 2.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0342 -5.1665 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 -4.5765 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 -4.3259 3.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 -4.8803 3.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7965 -7.1322 2.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -6.6082 4.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 -6.2644 2.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5366 -7.8674 2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 -7.3686 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 -5.6728 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 -8.3424 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 -6.9396 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 -8.1580 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 -6.3439 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7707 -6.4386 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0366 -7.0795 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4783 -5.4917 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 1.2158 -4.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3866 -0.0268 -4.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 -2.4945 -2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 -2.2954 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9581 -0.2618 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -1.5977 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 0.7247 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5459 -0.6868 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 1.4718 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8408 1.5834 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 0.8246 2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 -0.4465 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5723 -1.3278 3.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 -1.7805 2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1514 -0.0590 3.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6443 -1.2272 4.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0253 0.2122 5.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 1.5069 4.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2433 1.9073 6.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9922 -0.5270 5.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -0.0643 7.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 0.8601 6.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 3.1521 4.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3632 2.8031 5.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 0.8984 4.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4503 2.6444 3.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1811 1.9725 2.9263 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 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 13 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 41 43 1 0 43 44 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 6 57 1 0 7 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 9 63 1 0 13 64 1 6 14 65 1 0 14 66 1 0 18 67 1 0 18 68 1 0 19 69 1 0 19 70 1 0 20 71 1 0 20 72 1 0 21 73 1 0 21 74 1 0 22 75 1 0 22 76 1 0 23 77 1 0 23 78 1 0 24 79 1 0 24 80 1 0 25 81 1 0 25 82 1 0 26 83 1 0 27 84 1 0 27 85 1 0 27 86 1 0 28 87 1 0 28 88 1 0 28 89 1 0 29 90 1 0 29 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 38102 1 0 38103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 41108 1 0 42109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 44116 1 0 M END