HMDB0066662 RDKit 3D TG(i-21:0/21:0/13:0) 176175 0 0 0 0 0 0 0 0999 V2000 3.6127 -3.3968 -3.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0075 -4.0593 -2.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0038 -3.0253 -1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 -3.6075 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3855 -2.5000 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7503 -2.9178 2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -1.6737 3.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1166 -1.8051 4.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1044 -0.3746 5.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4734 -0.2143 6.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 1.2956 6.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3801 2.0451 6.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2533 3.5288 6.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2130 4.2659 5.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9653 3.8005 3.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5496 4.0442 3.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 3.4123 2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 3.6063 1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 3.1679 2.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 3.4006 1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3124 3.1826 2.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 2.9785 3.6131 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8857 3.2123 1.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1619 3.0970 2.3208 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0784 2.1326 1.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 2.4597 0.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 1.5587 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7669 0.5216 0.5587 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1203 1.7194 -1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9647 0.5020 -1.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6260 0.6590 -3.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4154 -0.6145 -3.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1450 -0.6420 -4.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1809 -0.5072 -5.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1573 -1.5889 -5.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2435 -1.4082 -7.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4971 -0.0949 -7.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 0.0423 -8.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 1.3845 -8.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9086 1.6315 -9.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7865 4.5389 2.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7195 4.6644 0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 5.7361 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4503 6.7764 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9117 5.7170 -1.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 5.7537 -2.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 4.5152 -1.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 3.2687 -2.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 1.9794 -1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 0.8780 -2.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 -0.5365 -2.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8394 -1.4720 -2.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -2.9201 -2.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9854 -3.3951 -1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9329 -4.9116 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 -5.5382 -1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 -5.4682 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 -6.1727 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 -6.0058 1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 -4.8079 2.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 -3.4964 2.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4852 -2.3867 3.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 -1.1053 2.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3729 -2.6798 4.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4036 -3.5629 -4.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4454 -2.3221 -3.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6592 -3.8117 -4.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2729 -4.8404 -2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0361 -4.4778 -2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 -2.6269 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6281 -2.1513 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -4.0876 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 -4.4164 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -2.0225 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0581 -1.7010 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7651 -3.3529 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9965 -3.6241 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7552 -1.1720 3.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4972 -0.9498 2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -2.4435 4.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1301 -2.1934 4.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7109 0.1886 4.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0505 -0.0145 4.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5089 -0.5112 6.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7211 -0.6970 7.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6118 1.3939 7.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3455 1.5829 6.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2345 1.7745 4.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4007 1.7659 6.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 3.8296 6.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5442 3.7299 7.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9720 5.3315 5.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2362 4.1069 5.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3520 2.8113 3.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5938 4.5004 3.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 5.1013 3.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8480 3.5680 4.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0442 3.8490 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 2.3266 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9302 3.0720 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7605 4.6785 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 3.7862 3.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8945 2.1125 2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 2.7067 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5818 4.4698 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0663 3.0390 3.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5556 1.1338 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 1.8689 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8768 2.5541 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4886 2.0540 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7295 0.3232 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2943 -0.3774 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2313 1.5669 -3.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7944 0.7354 -3.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1488 -0.6806 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7190 -1.4529 -3.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5807 -1.6788 -4.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9780 0.0519 -4.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7627 -0.5186 -6.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7077 0.4961 -5.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6676 -2.5702 -6.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5525 -1.6750 -4.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8195 -1.5117 -8.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 -2.2061 -7.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2726 0.7112 -7.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9378 0.0403 -6.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7913 -0.7362 -8.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2030 0.1087 -9.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2649 1.4597 -7.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5943 2.2253 -8.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 2.1050 -10.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3378 0.7427 -9.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 2.3983 -8.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 5.2805 2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 4.4769 2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 6.6142 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4189 4.8492 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4793 5.8728 -3.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0385 6.6776 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2786 4.6179 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5732 4.5211 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 3.2169 -3.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3855 3.1259 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 1.9591 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 2.0921 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4432 0.9607 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3241 1.0403 -3.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 -0.7381 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 -0.6630 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9295 -1.1502 -2.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 -1.2809 -3.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 -3.2711 -2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4141 -3.4446 -3.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9673 -3.0644 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1293 -3.0342 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6547 -5.2296 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4019 -5.3251 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3362 -5.2142 -2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 -6.6442 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7436 -4.3711 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 -5.8355 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 -7.3251 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 -6.1857 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 -6.9469 2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 -6.2155 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9668 -5.0129 3.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 -4.7805 3.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2164 -3.1618 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -3.5001 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5594 -2.3263 3.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8920 -0.8125 2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 -0.2719 2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 -1.2126 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3854 -1.7599 4.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4245 -2.8746 4.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 -3.4809 4.9166 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 2 0 21 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 24 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 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 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 62 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 16 97 1 0 17 98 1 0 17 99 1 0 18100 1 0 18101 1 0 19102 1 0 19103 1 0 20104 1 0 20105 1 0 24106 1 1 25107 1 0 25108 1 0 29109 1 0 29110 1 0 30111 1 0 30112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 45136 1 0 45137 1 0 46138 1 0 46139 1 0 47140 1 0 47141 1 0 48142 1 0 48143 1 0 49144 1 0 49145 1 0 50146 1 0 50147 1 0 51148 1 0 51149 1 0 52150 1 0 52151 1 0 53152 1 0 53153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 57161 1 0 58162 1 0 58163 1 0 59164 1 0 59165 1 0 60166 1 0 60167 1 0 61168 1 0 61169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END