HMDB0071624 RDKit 3D TG(10:0/22:0/17:0) 158157 0 0 0 0 0 0 0 0999 V2000 -4.0114 -0.5775 6.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 -1.2533 7.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 -2.6553 7.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9152 -2.6680 6.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 -1.8643 7.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -1.8821 6.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -1.0520 6.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 -1.1129 6.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -0.2893 6.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0891 -0.3251 5.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7984 0.1720 4.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9481 0.2096 3.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6769 -1.0307 3.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9048 -2.1411 2.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3126 -1.7543 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6264 -3.0148 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -2.7703 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4061 -4.0503 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 -4.6589 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1307 -3.8054 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5683 -3.5435 -1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7051 -2.7508 -1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 -2.4892 -0.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 -2.3243 -2.6121 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5618 -1.6159 -2.5497 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5144 -0.2623 -3.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8094 0.2951 -3.1168 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1227 1.4879 -3.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2757 2.0729 -4.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4659 2.0591 -3.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7484 3.3000 -4.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9918 4.5320 -4.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9667 5.2304 -2.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4275 4.6380 -1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9929 4.2493 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 5.4685 -1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 5.1131 -1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 6.3079 -2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6024 -2.4095 -3.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0906 -2.4634 -4.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 -3.0463 -5.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7995 -3.6184 -5.5928 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1201 -3.0782 -7.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6398 -3.1165 -7.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 -1.9700 -6.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 -2.0389 -6.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 -0.8739 -6.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 -0.8441 -4.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 0.3508 -4.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6168 0.2425 -2.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 1.3651 -1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 1.1293 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 2.2100 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4622 1.9863 1.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0395 1.9199 2.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 3.1894 2.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 3.0974 2.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9092 4.3530 2.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1554 0.0864 6.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1965 -1.3487 5.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9244 0.0384 6.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5730 -1.3285 8.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9303 -0.6243 8.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9713 -3.1659 8.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9700 -3.2223 6.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 -2.3063 5.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 -3.7175 6.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 -2.3077 8.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 -0.7966 7.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7463 -2.9183 6.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 -1.4590 5.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 -1.3902 7.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 0.0106 6.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 -0.7381 5.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 -2.1594 5.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5089 0.7746 6.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0774 -0.6145 7.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8557 0.3247 6.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4908 -1.3478 5.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2902 1.1538 4.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 -0.5197 3.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6802 0.6829 2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7034 0.9442 3.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3003 -1.4040 3.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4757 -0.7570 2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5179 -3.0450 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 -2.3566 3.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1407 -1.5115 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5599 -0.9615 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3475 -3.8519 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8054 -3.3264 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -2.0572 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 -2.3231 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 -4.8374 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 -3.9632 -2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 -4.9080 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0401 -5.6371 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -4.2414 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -2.8391 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2761 -2.9732 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 -4.4654 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 -1.4166 -1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 0.3912 -2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 -0.4424 -4.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8204 2.0087 -2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1473 1.2732 -4.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8745 3.4685 -4.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7350 3.0060 -5.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9479 4.3483 -4.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3806 5.2718 -4.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4424 6.2400 -2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0250 5.6009 -2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0256 3.7772 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5167 5.3703 -0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 4.0038 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6978 3.3653 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 6.2300 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 5.9353 -2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 4.6102 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5084 4.3834 -2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3326 7.0725 -2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4768 6.8283 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1022 6.0285 -2.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5639 -1.8822 -3.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7403 -3.4085 -2.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4667 -2.1532 -7.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 -3.9258 -7.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2759 -4.1057 -6.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 -3.1794 -8.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 -2.0456 -5.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 -1.0274 -7.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9851 -2.9682 -6.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 -1.9619 -8.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 0.0492 -6.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 -0.8757 -6.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 -1.7726 -4.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0771 -0.8641 -4.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 0.4116 -4.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 1.2926 -4.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 0.1263 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0935 -0.7321 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 2.3465 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 1.3353 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9257 1.0565 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 0.1735 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7309 2.2232 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2488 3.2133 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 2.8386 2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 1.0331 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 1.0421 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 1.7718 3.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 3.4849 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7877 3.9973 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 2.2375 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1071 2.8731 3.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8035 5.0623 3.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 4.9022 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9958 4.1297 2.1562 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 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 25 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 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 49 50 1 0 50 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 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 16 91 1 0 17 92 1 0 17 93 1 0 18 94 1 0 18 95 1 0 19 96 1 0 19 97 1 0 20 98 1 0 20 99 1 0 21100 1 0 21101 1 0 25102 1 1 26103 1 0 26104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END