HMDB0093230 RDKit 3D DG(i-13:0/0:0/a-17:0) 102101 0 0 0 0 0 0 0 0999 V2000 -10.7898 2.4967 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0472 2.6268 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2428 1.3724 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5252 1.5963 1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1758 0.1956 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4805 -1.0937 0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4968 -1.3814 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7740 -2.6457 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8750 -3.1506 -0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7816 -2.2420 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1703 -1.0604 -2.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0822 -0.1488 -2.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 0.6172 -1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4376 0.0208 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3824 -0.9258 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 -1.4610 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 -0.2098 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 0.3036 1.6061 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 0.3546 -0.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 1.5069 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3969 1.2459 1.6985 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9986 2.4445 2.0399 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 0.1087 1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 0.3452 0.4052 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 1.3188 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3232 2.1568 1.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 1.4001 -1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7200 0.1536 -1.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 -1.0735 -1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7136 -1.0087 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0773 -2.2711 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4580 -2.5768 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2955 -1.7702 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6627 -0.3893 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5868 0.2542 1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9036 1.6477 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8030 2.3111 2.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5385 1.6159 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8842 2.5105 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4436 1.5681 -1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4929 3.3294 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4306 3.5225 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8039 2.7995 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4955 1.2640 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8768 0.7293 2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2596 1.7782 2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8436 2.4834 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9380 0.4281 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7122 0.0492 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2523 -1.9038 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9539 -1.0866 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0984 -1.3114 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7622 -0.5129 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5465 -3.4638 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2353 -2.5363 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4525 -3.4453 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3508 -4.0988 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0058 -2.8131 -2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2216 -1.9676 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1198 -0.5743 -2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4496 -1.5880 -3.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4050 -0.7368 -3.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5355 0.6043 -3.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5858 1.2758 -2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9251 1.4465 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 -0.3929 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8246 0.9236 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8043 -1.7728 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6689 -0.3423 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 -2.0454 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -1.9639 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 2.3903 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5826 1.8327 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 0.9456 2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 2.9133 2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 -0.1079 2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 -0.8277 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9599 1.4847 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5699 2.3044 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 -0.0135 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 0.2839 -2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1132 -1.9398 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 -1.3059 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8564 -0.1660 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2351 -0.7620 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3539 -2.4088 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7319 -3.1063 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0479 -2.7242 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4348 -3.6484 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2976 -2.3259 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9598 -1.8033 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8563 0.3164 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3462 -0.4655 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1463 0.2224 2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5113 -0.3396 1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9310 2.1950 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2647 2.9545 2.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6103 2.9011 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3704 1.5536 2.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0260 2.5856 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7577 1.4211 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2837 0.7995 -0.1559 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 3 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 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 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 36 38 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 42 1 0 2 43 1 0 3 44 1 0 4 45 1 0 4 46 1 0 4 47 1 0 5 48 1 0 5 49 1 0 6 50 1 0 6 51 1 0 7 52 1 0 7 53 1 0 8 54 1 0 8 55 1 0 9 56 1 0 9 57 1 0 10 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 12 62 1 0 12 63 1 0 13 64 1 0 13 65 1 0 14 66 1 0 14 67 1 0 15 68 1 0 15 69 1 0 16 70 1 0 16 71 1 0 20 72 1 0 20 73 1 0 21 74 1 1 22 75 1 0 23 76 1 0 23 77 1 0 27 78 1 0 27 79 1 0 28 80 1 0 28 81 1 0 29 82 1 0 29 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 31 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 37 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 38102 1 0 M END