HMDB0093503 RDKit 3D DG(i-15:0/0:0/i-16:0) 105104 0 0 0 0 0 0 0 0999 V2000 -12.8996 0.7355 -2.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8591 1.0554 -1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7635 -0.1371 -1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1976 1.4518 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3010 0.3524 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6995 0.8443 1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7760 -0.1252 2.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5876 -0.5129 1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7473 -1.4729 2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5306 -1.9348 1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5951 -0.8447 0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1103 -0.0940 2.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1797 1.0185 1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9929 0.4531 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0251 1.5652 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8826 0.9248 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0221 1.6650 -0.5934 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 -0.4177 -0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 -1.2228 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5242 -1.1703 -0.0041 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4476 -1.5421 1.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 -0.0190 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7749 -0.2727 0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 -1.1924 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1442 -1.9407 -1.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0227 -1.4040 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 -0.3879 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4520 1.0234 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2127 1.4651 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6723 1.3565 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3396 0.0554 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8785 0.2357 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3077 0.8617 -2.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7700 1.0645 -2.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7188 -0.0572 -2.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8655 -0.9666 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2442 -0.2831 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3499 -1.3744 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5299 0.4927 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6093 -0.3330 -2.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0045 1.3901 -2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4067 0.9157 -3.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5408 1.9014 -1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6100 -0.1247 -2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1417 -1.0387 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1059 -0.1790 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9936 1.6055 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6056 2.3791 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5434 0.1276 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8678 -0.5756 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5288 1.0481 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1667 1.8118 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4293 0.3500 3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3572 -1.0173 2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0198 0.3999 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9192 -0.9714 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3644 -2.3732 2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4512 -0.9979 3.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9631 -2.6008 2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7582 -2.5677 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7236 -1.3469 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0229 -0.1846 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9206 0.2729 2.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4786 -0.8208 2.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8207 1.5984 2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6641 1.7431 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2214 -0.0836 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 -0.1810 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5157 2.2361 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6474 2.1155 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 -1.0033 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 -2.2654 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0816 -2.1101 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7058 -0.7098 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 0.8256 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 0.3748 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0381 -2.4036 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6980 -1.5312 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 -0.7290 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6678 -0.4575 1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3752 1.3290 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 1.6955 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7006 1.0776 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9854 2.5830 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2058 2.0469 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9603 1.8262 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0980 -0.5518 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2417 -0.5372 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1256 0.9099 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2547 -0.7745 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8386 1.8726 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9992 0.2816 -2.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0601 1.7650 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0230 1.7234 -3.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4392 -0.6830 -3.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7603 0.2817 -2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1528 -1.7489 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8414 -1.5768 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4048 0.3684 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8375 -1.0048 2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8646 -2.2275 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3082 -1.6985 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8595 0.7265 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2794 -0.0754 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3003 1.4848 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 37 39 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 0 3 44 1 0 3 45 1 0 3 46 1 0 4 47 1 0 4 48 1 0 5 49 1 0 5 50 1 0 6 51 1 0 6 52 1 0 7 53 1 0 7 54 1 0 8 55 1 0 8 56 1 0 9 57 1 0 9 58 1 0 10 59 1 0 10 60 1 0 11 61 1 0 11 62 1 0 12 63 1 0 12 64 1 0 13 65 1 0 13 66 1 0 14 67 1 0 14 68 1 0 15 69 1 0 15 70 1 0 19 71 1 0 19 72 1 0 20 73 1 6 21 74 1 0 22 75 1 0 22 76 1 0 26 77 1 0 26 78 1 0 27 79 1 0 27 80 1 0 28 81 1 0 28 82 1 0 29 83 1 0 29 84 1 0 30 85 1 0 30 86 1 0 31 87 1 0 31 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 38100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 39105 1 0 M END