HMDB0064531 RDKit 3D TG(i-20:0/10:0/20:0) 161160 0 0 0 0 0 0 0 0999 V2000 -7.1656 2.3658 6.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9482 1.5099 6.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2781 0.0593 6.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0032 -0.4681 5.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3412 0.0544 4.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8713 -0.7348 3.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0028 -0.6120 2.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8833 0.8014 1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9752 0.8583 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8813 2.2638 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9788 2.5104 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5255 2.5962 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 1.6213 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7234 1.6482 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8411 0.6186 1.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1279 -0.8111 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 -1.6763 2.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2598 -3.1262 2.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9968 -3.6178 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 -3.3298 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 -2.5078 0.8276 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0965 -3.9418 -0.9115 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -3.5605 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -4.3726 -2.3859 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7943 -5.8549 -2.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -6.2402 -1.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 -6.1733 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -5.6877 -1.8369 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6936 -6.6651 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4100 -5.5502 1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4951 -4.4339 1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 -3.3982 2.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -2.2292 2.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 -2.6734 3.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9215 -1.6227 4.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 -0.9076 3.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1831 -0.1083 2.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 0.9461 2.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5366 1.8244 1.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 2.5325 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 3.4329 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5473 4.5052 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 5.4207 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3696 4.6658 -2.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6490 3.9713 -1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 3.2518 -3.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7602 4.9466 -1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 -3.9959 -2.7897 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3845 -3.6698 -4.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4203 -3.7280 -4.9295 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7348 -3.2926 -4.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9737 -1.8332 -4.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0385 -1.2339 -5.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3752 0.2283 -5.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5117 0.9703 -6.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0451 0.8620 -6.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 1.4347 -5.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 1.3210 -4.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 1.9116 -3.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0340 3.1706 7.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3284 2.9867 5.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0876 1.8394 6.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3117 1.7484 7.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2617 1.7907 5.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7041 -0.3108 7.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2593 -0.4721 6.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3477 -0.2734 4.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9895 -1.5921 5.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3147 1.1318 4.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0524 -0.1058 5.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8976 -0.4141 3.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9002 -1.7931 3.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0363 -1.1352 2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5451 -1.1764 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5385 1.5182 2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8971 1.1215 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5455 0.3084 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0477 0.3468 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9408 2.5841 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6177 2.9758 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3020 3.5315 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2579 1.8329 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2114 3.6596 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 2.6552 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9497 0.5586 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5919 1.6843 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6799 1.8099 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 2.6487 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 0.7236 3.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.8550 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1411 -1.0598 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 -0.9188 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 -1.5215 3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1586 -1.2227 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5575 -3.7210 2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2611 -3.5295 2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7169 -3.1129 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2438 -4.7075 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2188 -2.4707 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 -3.6944 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1064 -4.3055 -3.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7332 -6.1894 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 -6.3650 -2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 -7.4246 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9120 -7.1191 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1449 -5.0994 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8998 -5.9366 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 -4.0080 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7829 -4.8738 2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0211 -2.9715 1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9977 -3.9155 2.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -1.5993 3.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 -1.6219 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -3.1888 4.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0436 -3.5102 3.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -2.0588 5.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6086 -0.8353 4.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 -1.6227 3.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 -0.2180 4.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 -0.6413 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 0.4595 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 0.5690 3.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 1.6502 3.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 1.1466 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3407 2.5377 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 3.1661 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 1.7440 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 3.9459 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 2.8701 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 4.0020 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 5.1081 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8799 5.8952 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 6.1316 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5676 5.4359 -2.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6688 3.9419 -2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5479 3.1787 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0972 3.9507 -3.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4348 2.3927 -3.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 2.9048 -2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7570 4.5019 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8644 5.1155 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6456 5.9180 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5011 -3.6965 -3.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9466 -3.8134 -5.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7983 -1.3355 -3.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0261 -1.6884 -5.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2197 -1.7387 -6.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 -1.4103 -5.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 0.6953 -4.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 0.3039 -6.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 2.0302 -6.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 0.6052 -7.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 1.5312 -7.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 -0.1358 -6.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 2.5091 -5.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 0.8680 -4.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 1.8528 -5.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 0.2526 -4.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8768 2.6758 -3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 2.3609 -3.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 1.0948 -2.5992 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 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 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 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 24 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 23 99 1 0 23100 1 0 24101 1 6 25102 1 0 25103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 41128 1 0 41129 1 0 42130 1 0 42131 1 0 43132 1 0 43133 1 0 44134 1 0 44135 1 0 45136 1 0 46137 1 0 46138 1 0 46139 1 0 47140 1 0 47141 1 0 47142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 57156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 M END