HMDB0007674 RDKit 3D DG(22:2(13Z,16Z)/24:1(15Z)/0:0) 144143 0 0 0 0 0 0 0 0999 V2000 13.3960 1.5614 -2.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8615 1.8779 -1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9045 1.6928 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4504 0.2927 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4943 0.2403 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9145 0.5666 2.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9175 -0.2247 3.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4744 -1.5359 3.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5947 -2.6478 3.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3127 -2.6918 3.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3504 -1.6184 3.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3273 -1.9982 2.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4561 -0.7846 2.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3763 -0.9228 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1171 -1.2631 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2255 -1.3252 -1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0828 -2.2709 -1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2533 -2.2538 -2.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3271 -1.1865 -2.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6595 0.2291 -2.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6948 0.9524 -1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2702 1.0053 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6908 2.1011 -1.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6354 0.0159 -0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -0.0259 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 -0.2572 -0.7778 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5387 0.3660 -2.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1197 1.6688 -2.2379 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -0.1911 -0.4111 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -1.2059 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -2.3650 -0.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 -0.8768 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 -2.0824 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 -1.6546 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0837 -0.5797 -0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5276 -0.0522 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5775 1.0165 -1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7802 1.8105 -1.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0738 1.2340 -2.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7714 0.3052 -1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0400 0.9096 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7977 2.1677 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1533 2.8817 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1309 2.2504 2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8343 0.9440 2.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5977 -0.1101 2.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8246 -0.0889 1.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0904 -0.4479 2.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2514 -0.3484 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5432 -0.6765 2.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7162 -0.5922 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8491 0.8024 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0386 0.7810 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2227 2.1604 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1210 0.5237 -3.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9809 2.2396 -3.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4905 1.6526 -2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5757 2.9695 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9289 1.3431 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3833 1.9920 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7002 2.4505 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5734 -0.3684 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8156 0.0049 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1395 -0.6306 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1900 1.1162 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4482 1.5551 2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4704 0.2114 4.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2428 -1.5323 4.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0586 -1.8390 2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0765 -3.6800 3.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8212 -3.6982 3.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6226 -0.6189 3.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6738 -1.5371 4.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9977 -2.1061 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7956 -2.9091 2.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9252 -0.6229 3.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0510 0.1095 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5914 -1.6263 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9256 0.0940 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6620 -2.2366 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8939 -0.4989 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9680 -1.7852 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0814 -0.3322 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4507 -1.9392 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4198 -3.3246 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6991 -3.2829 -2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9588 -2.4112 -3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3039 -1.3739 -2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9944 -1.4034 -3.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9023 0.8423 -3.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6131 0.4242 -3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9696 2.0064 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3540 0.5999 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 -0.8171 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 0.9641 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 -1.4227 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8452 -0.2159 -2.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5752 0.2030 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 1.7237 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4135 -0.5761 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6874 -0.0636 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2292 -2.4758 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 -2.8974 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7087 -1.3572 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 -2.5665 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4398 0.3223 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8882 -0.8131 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7644 0.2816 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1789 -0.8864 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6736 1.7032 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2900 0.5686 -2.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8659 2.4980 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5356 2.5953 -2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8787 0.6299 -3.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8010 2.0126 -2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8315 0.1970 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4183 -0.7187 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0931 1.0209 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6383 0.1576 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3470 2.8453 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7834 1.8702 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1917 3.1260 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5208 3.9281 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1660 2.3474 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2261 2.9791 2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9231 0.8122 3.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2826 -1.0488 2.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7363 -0.9241 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0719 0.7910 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1804 0.3109 3.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0392 -1.4822 2.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0610 -1.0167 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2345 0.6878 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5116 -1.7183 2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7079 -0.0311 2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6493 -0.8188 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6171 -1.3014 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0600 1.5711 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9535 1.0314 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.8566 0.0162 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.9480 0.4744 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3243 2.7893 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.0772 2.6938 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.4353 2.0666 -2.1325 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 2 0 7 8 1 0 8 9 1 0 9 10 2 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 26 29 1 0 29 30 1 0 30 31 2 0 30 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 2 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 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 21 92 1 0 21 93 1 0 25 94 1 0 25 95 1 0 26 96 1 6 27 97 1 0 27 98 1 0 28 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 34104 1 0 34105 1 0 35106 1 0 35107 1 0 36108 1 0 36109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 39114 1 0 39115 1 0 40116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 42121 1 0 43122 1 0 43123 1 0 44124 1 0 44125 1 0 45126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 50135 1 0 51136 1 0 51137 1 0 52138 1 0 52139 1 0 53140 1 0 53141 1 0 54142 1 0 54143 1 0 54144 1 0 M END