HMDB0061507 RDKit 3D PE(DiMe(9,5)/DiMe(11,3)) 135136 0 0 0 0 0 0 0 0999 V2000 -13.9973 3.3597 -1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1965 3.5435 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3789 2.8156 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4487 1.3551 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4125 0.4902 0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0202 0.6860 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0056 1.2084 1.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8982 1.1911 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6133 1.7284 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7001 0.7416 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1474 -0.3567 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2434 0.0489 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0076 0.7753 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1965 -0.0416 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7367 -1.2975 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8543 -1.1027 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5778 -0.4287 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 -0.2511 -1.6449 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 -0.0197 0.5857 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 0.6102 0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 -0.2975 0.6655 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1026 -1.5085 1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 -2.4191 1.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7907 -3.7671 2.3740 P 0 0 0 0 0 5 0 0 0 0 0 0 2.1154 -4.4918 2.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 -3.2537 3.9041 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 -4.8693 1.7455 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 -5.4034 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 -6.4065 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9715 -7.4606 0.9314 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3434 0.2356 1.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4618 0.2577 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 -0.2283 -0.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7459 0.8706 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 -0.1448 1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5351 -1.4778 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6506 -1.4308 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8795 -0.9456 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1242 -0.8704 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9002 0.0575 -1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9141 0.2603 -2.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2563 0.7640 -1.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1332 -0.0937 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5075 0.5413 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9547 1.1562 0.1369 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1617 1.5839 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0316 2.3307 0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0759 3.7948 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9547 4.5443 1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5821 1.2435 -1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8946 1.5285 -1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4993 0.5679 -1.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4860 0.0075 -3.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2468 0.6189 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4039 0.4023 -2.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5804 0.2837 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4024 -0.3679 -1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3344 4.2670 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5852 2.5186 -2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9245 3.1394 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2935 3.3982 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4393 4.6563 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2858 3.2428 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5493 3.0922 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5008 1.1157 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4863 1.0446 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6846 -0.5741 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4898 0.5814 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8697 2.4743 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1298 2.3618 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8164 1.3034 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2190 0.3645 2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6368 -1.1255 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9868 -0.9446 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9102 -0.8105 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7406 0.7345 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3510 1.1086 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3076 1.7108 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7327 -0.2211 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3237 0.5725 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2579 -2.0025 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6128 -1.9102 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4225 -0.4938 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7087 -2.0980 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9535 1.5706 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0591 0.8339 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1086 -0.6626 -0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 -2.0299 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -1.1251 2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 -3.0290 4.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3901 -4.6099 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 -5.8673 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 -6.8353 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 -5.9166 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 -7.5331 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7890 -7.2068 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5546 1.8062 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 0.9000 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 -0.2932 2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0636 0.2708 2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -2.1340 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5974 -1.8610 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3247 -0.8249 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7634 -2.4723 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7582 0.0495 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1241 -1.6445 1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4811 -1.8587 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8728 -0.4279 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5440 1.0470 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9648 -0.2913 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9618 -0.7494 -2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4828 0.9161 -3.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7956 1.0947 -2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1163 1.7863 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2626 -1.1044 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7630 -0.2336 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0791 1.9559 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6796 2.2309 1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5081 3.9238 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0514 4.2336 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7548 3.8855 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2835 4.8896 2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3932 5.4114 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6603 1.4563 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1447 0.7805 -2.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9205 2.5371 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4532 -0.5235 -3.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6342 -0.6856 -3.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4128 0.7860 -4.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7904 1.3283 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0134 0.1829 -3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6921 -0.4358 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2035 -0.9411 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8073 0.3322 -2.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7505 -1.0871 -2.5082 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 2 0 17 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 2 0 24 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 21 31 1 0 31 32 1 0 32 33 2 0 32 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 46 50 2 0 50 51 1 0 50 52 1 0 52 53 1 0 8 54 2 0 54 55 1 0 54 56 1 0 56 57 1 0 56 6 2 0 52 44 2 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 20 85 1 0 20 86 1 0 21 87 1 6 22 88 1 0 22 89 1 0 26 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 30 96 1 0 34 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 47117 1 0 47118 1 0 48119 1 0 48120 1 0 49121 1 0 49122 1 0 49123 1 0 51124 1 0 51125 1 0 51126 1 0 53127 1 0 53128 1 0 53129 1 0 55130 1 0 55131 1 0 55132 1 0 57133 1 0 57134 1 0 57135 1 0 M END