HMDB0093536 RDKit 3D DG(i-15:0/19:0/0:0) 114113 0 0 0 0 0 0 0 0999 V2000 11.1144 1.9738 4.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2665 1.4544 3.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7493 1.0371 1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1531 2.2109 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5359 2.0392 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3139 1.5917 -1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9513 0.2647 -1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -0.9151 -1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9790 -1.0153 -2.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1041 -2.2040 -2.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3242 -2.2478 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3595 -1.0853 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3551 -1.0454 -1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4407 0.1253 -1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6968 0.0245 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 1.2368 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 1.1922 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 0.0085 1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0735 -0.0220 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 0.8296 -0.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 -1.0485 0.2571 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 -1.1323 -0.7239 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7342 -2.3618 -1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 -3.4780 -0.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2861 -1.0813 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1086 -1.1900 -1.3659 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4789 -1.1916 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0290 -1.0847 -0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2222 -1.3146 -2.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 0.0030 -3.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4791 0.9202 -2.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8704 0.5564 -2.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0673 -0.5819 -1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5602 -0.8859 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2251 0.3012 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7005 -0.0898 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4684 1.0598 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0072 1.5181 1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0413 0.5748 2.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3257 -0.0006 3.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3688 1.0011 3.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9160 -1.0810 2.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1417 1.6230 3.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2109 1.5302 5.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1263 3.0685 4.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0568 2.2090 3.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7313 0.5445 3.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6785 0.7142 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0507 0.1930 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3908 2.6470 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9101 3.0689 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1448 3.0910 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5455 1.4834 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7614 1.7791 -2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1756 2.3461 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3241 0.1407 -2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8259 0.1557 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6831 -1.8264 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5989 -0.9953 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4459 -1.1069 -3.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3347 -0.1106 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7711 -3.1155 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4132 -2.3861 -2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7571 -3.1782 -0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9951 -2.2242 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7944 -1.3078 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8538 -0.1146 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 -1.9619 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8253 -1.0207 -2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 0.2643 -2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0806 1.0452 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 -0.8854 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3873 0.1001 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 2.1650 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 1.3097 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 2.1099 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6725 1.3484 2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 0.0979 2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 -0.9235 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 -0.2598 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -2.3876 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 -2.3951 -2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0985 -4.1148 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5233 -1.9058 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4763 -0.1143 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9453 -2.1293 -2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4183 -1.6976 -3.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6493 0.6004 -3.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0162 -0.0936 -4.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5198 1.9433 -2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9981 1.2342 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3056 1.4746 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4673 0.4383 -3.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6251 -1.5386 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6371 -0.2897 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9744 -1.1448 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5893 -1.7629 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1558 1.1866 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7510 0.5211 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6803 -1.0026 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1619 -0.3044 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5662 0.9417 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2470 1.9312 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4978 2.5064 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9219 1.8232 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3054 -0.2448 2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5842 1.1166 3.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0851 -0.5561 4.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1551 1.0539 2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9896 1.9999 3.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9414 0.6735 4.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5489 -0.7369 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6124 -1.7367 3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1010 -1.7733 2.1357 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 15 73 1 0 16 74 1 0 16 75 1 0 17 76 1 0 17 77 1 0 18 78 1 0 18 79 1 0 22 80 1 6 23 81 1 0 23 82 1 0 24 83 1 0 25 84 1 0 25 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 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 41109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 42114 1 0 M END