HMDB0069105 RDKit 3D TG(i-22:0/i-19:0/15:0) 179178 0 0 0 0 0 0 0 0999 V2000 -3.0447 -2.7695 -7.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 -3.3374 -7.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 -4.5918 -6.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 -5.2586 -6.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 -6.5187 -5.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 -7.1809 -5.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 -6.3700 -4.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 -5.9328 -2.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 -7.0705 -2.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 -6.5648 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 -5.6569 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4456 -5.2688 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -4.3382 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 -3.0561 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 -2.2854 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 -2.7113 0.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2009 -1.1799 1.5226 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 -0.3684 1.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5285 0.3554 0.7781 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5657 1.2279 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0413 2.1453 0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 3.1066 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 3.1663 -0.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 4.0760 1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 5.3151 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9422 6.2265 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0873 5.8147 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 6.9363 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 8.1780 -1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 8.2377 -2.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 7.5090 -2.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2496 7.5735 -4.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4834 6.6958 -4.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3273 6.5562 -5.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5436 5.6583 -5.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0400 4.3288 -4.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1605 3.2960 -4.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4303 2.0598 -3.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3014 0.8882 -3.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0211 0.4705 -4.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9089 -0.7349 -4.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5602 -1.0730 -5.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3942 -1.3691 -6.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3221 0.1547 -6.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 -0.5692 -0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 -0.5951 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1307 0.2874 0.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 -1.6176 -1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4020 -1.9698 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 -2.6621 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2805 -1.9901 1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -2.9598 2.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4043 -2.6711 4.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9898 -1.5390 4.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 -0.1622 4.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3904 0.8413 5.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0101 0.6296 6.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7472 1.6336 7.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4642 1.6851 8.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6231 0.4563 9.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5985 -0.6057 9.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0100 -1.7987 10.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 -2.9388 10.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 -4.0448 11.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 -3.4342 9.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5886 -3.4943 -7.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9892 -1.7675 -7.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5436 -2.7194 -6.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 -2.5906 -6.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 -3.4915 -8.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 -4.3298 -5.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 -5.3236 -6.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2965 -4.5678 -5.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 -5.5474 -7.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 -7.2361 -5.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 -6.3076 -4.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 -8.1585 -4.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 -7.4360 -6.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 -6.9963 -4.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0524 -5.4576 -4.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 -5.3899 -2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 -5.2341 -2.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0166 -7.7652 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 -7.6847 -2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7383 -6.0196 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6868 -7.4672 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 -4.7760 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2281 -6.2167 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 -4.8131 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 -6.2040 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 -4.1630 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5158 -4.8517 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 -2.4613 0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 -3.1844 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6626 -1.0589 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6181 0.2944 2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 1.0210 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 1.6773 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 0.6094 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0414 4.2581 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 3.5358 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6487 5.9193 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7243 5.0958 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 7.1555 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 6.6424 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 5.2716 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7757 5.0713 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 7.1051 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7163 6.4842 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4015 8.8927 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 8.7487 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5059 9.3439 -3.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 8.0169 -3.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 8.0445 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 6.4705 -2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6318 7.2524 -5.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6261 8.5919 -4.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1007 7.2156 -3.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1775 5.7296 -3.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6624 7.5504 -5.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 6.0742 -6.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2113 6.1218 -4.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1589 5.6035 -6.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4057 3.9064 -5.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5186 4.3836 -3.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6676 3.0903 -5.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9044 3.6628 -3.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8266 2.3789 -3.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6628 1.8412 -4.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0118 1.0753 -2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6060 0.0436 -3.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5972 1.3373 -5.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2770 0.2096 -5.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6878 -0.3976 -3.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3483 -1.5846 -4.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2303 -1.9417 -5.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4904 -1.6674 -6.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1530 -0.4018 -7.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6785 -2.1642 -7.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2822 -0.2108 -6.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5395 0.7937 -5.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7909 0.7438 -7.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8387 -1.2741 -2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3707 -2.5615 -1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -1.0503 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7259 -2.6810 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7389 -2.9330 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 -3.6774 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8776 -1.0679 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2199 -1.7726 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7862 -3.1299 2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2335 -3.9558 2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 -2.6396 4.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6894 -3.6388 4.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1332 -1.6399 4.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6985 -1.6957 5.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5309 0.0324 4.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8025 0.1166 3.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4782 0.6940 5.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1010 1.8606 4.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9394 0.6681 6.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4826 -0.3780 7.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8794 1.4564 7.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5527 2.6753 7.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0605 2.5401 9.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 2.0060 9.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6690 0.0310 9.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6557 0.7600 10.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6335 -0.2141 10.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2940 -0.8767 8.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0493 -2.0766 10.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0036 -1.3997 11.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0606 -2.5868 10.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 -4.2738 10.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -3.6770 12.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9395 -4.9332 11.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3881 -4.4709 9.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0185 -2.8296 8.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7452 -3.5144 8.4092 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 2 0 15 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 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 42 44 1 0 19 45 1 0 45 46 1 0 46 47 2 0 46 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 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 18 95 1 0 18 96 1 0 19 97 1 1 20 98 1 0 20 99 1 0 24100 1 0 24101 1 0 25102 1 0 25103 1 0 26104 1 0 26105 1 0 27106 1 0 27107 1 0 28108 1 0 28109 1 0 29110 1 0 29111 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 43137 1 0 43138 1 0 43139 1 0 44140 1 0 44141 1 0 44142 1 0 48143 1 0 48144 1 0 49145 1 0 49146 1 0 50147 1 0 50148 1 0 51149 1 0 51150 1 0 52151 1 0 52152 1 0 53153 1 0 53154 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