HMDB0067456 RDKit 3D TG(a-21:0/22:0/i-13:0)[rac] 179178 0 0 0 0 0 0 0 0999 V2000 -4.9809 -3.2647 4.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6164 -4.4850 4.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5433 -4.1744 3.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0131 -3.1034 2.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8760 -2.8521 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3036 -1.7864 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1263 -1.5946 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 -0.5422 -1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2431 -0.4053 -2.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4426 0.6626 -3.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 0.2609 -4.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9172 1.1347 -5.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9640 1.5750 -6.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 2.6071 -6.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 3.9082 -6.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6215 5.0657 -6.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4141 6.3262 -5.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 6.5167 -4.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 6.9324 -3.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 7.0447 -2.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3044 5.6471 -1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0623 4.9793 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7988 4.8580 -0.1013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 4.4760 -2.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 3.8642 -1.7051 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0190 2.4079 -2.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 1.6243 -1.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7529 1.1174 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 1.4339 0.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 0.2362 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 -0.2344 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2483 0.8804 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 0.6489 2.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 -0.1255 3.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 0.1767 4.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 -0.1699 3.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2884 -1.6895 3.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 -2.0399 2.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8161 -3.5517 2.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8024 -4.0877 1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -5.5787 1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 -6.0774 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3398 -7.5902 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 -8.1971 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 -7.7336 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7039 -8.3877 -1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5212 -9.9015 -1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8176 -8.0292 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9975 -6.5334 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 4.5421 -2.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4076 4.1464 -1.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 4.8070 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3639 5.6276 -0.0131 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2518 4.6264 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2733 5.7547 1.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0103 6.1366 2.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 5.0470 3.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 5.6520 4.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 4.6400 4.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 3.4930 3.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 2.5020 4.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5415 1.3516 3.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5144 1.6281 2.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7540 2.3689 3.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0305 2.3156 1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9658 -2.8383 4.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2365 -2.4534 4.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9401 -3.5105 5.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1979 -5.2423 4.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5139 -4.8263 3.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 -3.8397 3.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 -5.1055 2.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8931 -3.4690 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 -2.1679 2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 -3.7727 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 -2.4719 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4447 -0.8368 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -2.1385 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 -1.2590 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 -2.5694 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 0.4138 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3771 -0.8127 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 -1.4013 -3.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 -0.1933 -2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 0.6303 -4.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5839 1.6177 -3.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 0.0907 -4.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 -0.7711 -5.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8200 0.6339 -6.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 2.0494 -5.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 1.9806 -7.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4689 0.6534 -7.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3895 2.8179 -7.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1594 2.3421 -5.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 3.7978 -5.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3563 4.0801 -7.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0547 4.8159 -5.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 5.1454 -7.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 7.1887 -6.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 6.3276 -6.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 7.3817 -4.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6504 5.6434 -4.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2869 6.2644 -3.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 7.9715 -3.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 7.5907 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8427 7.6216 -2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 5.8769 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 5.0719 -2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 3.8995 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 2.3877 -3.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 1.9782 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5095 -0.6947 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 0.6641 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 -0.9209 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4883 -0.9146 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8805 1.4800 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 1.6074 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1976 0.3531 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 1.7169 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7840 0.0074 3.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9183 -1.2483 3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 1.2830 4.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7827 -0.3065 5.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 0.1008 4.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 0.3792 2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3868 -2.1211 4.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -2.0754 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.4977 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 -1.7593 3.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8031 -3.7095 2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 -4.0811 3.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8641 -3.8709 1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 -3.6492 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9767 -6.0813 2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -6.0079 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 -5.8002 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 -5.6461 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -7.8657 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 -7.9730 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -7.8998 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0997 -9.3103 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 -8.0523 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 -6.6507 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 -8.0336 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6105 -10.3406 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3193 -10.2976 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 -10.1733 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6192 -8.3483 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7566 -8.5056 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1088 -6.1973 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1118 -6.0713 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9052 -6.2450 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 5.6373 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4826 4.1533 -3.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2852 4.3979 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 3.7340 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0092 5.4868 2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7436 6.6225 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3036 6.9047 3.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2953 6.7330 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 4.7190 4.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 4.2672 2.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 6.4397 4.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4551 6.1625 3.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5046 5.1006 5.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9894 4.1764 5.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8983 3.9640 3.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 2.9765 3.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8056 2.9709 5.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2781 2.1060 5.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0726 0.6700 4.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 0.7251 3.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9272 0.6129 2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 3.4145 3.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5187 2.2936 2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0603 1.8923 4.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 2.3014 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 3.3206 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4447 1.7694 0.7806 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 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 46 48 1 0 48 49 1 0 25 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 63 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 20105 1 0 20106 1 0 21107 1 0 21108 1 0 25109 1 1 26110 1 0 26111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 43138 1 0 43139 1 0 44140 1 0 44141 1 0 45142 1 0 45143 1 0 46144 1 0 47145 1 0 47146 1 0 47147 1 0 48148 1 0 48149 1 0 49150 1 0 49151 1 0 49152 1 0 50153 1 0 50154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 62172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END