HMDB0064022 RDKit 3D TG(i-20:0/12:0/10:0) 137136 0 0 0 0 0 0 0 0999 V2000 -2.1494 -2.3006 9.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9406 -1.9847 8.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5882 -0.5366 8.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 -0.1205 7.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8303 1.3447 8.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9784 1.9394 7.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7905 1.7659 5.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 2.4332 5.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8253 2.2946 3.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 0.8764 3.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 0.7246 1.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4745 1.1553 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 0.3464 0.6695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 2.4846 1.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 2.9995 0.6599 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1207 4.0728 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 4.5510 -0.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 5.5967 -1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 6.0760 -2.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 6.1782 -2.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7393 5.3494 -1.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6391 3.9902 -2.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8286 3.1253 -2.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 1.7529 -2.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8166 0.8843 -2.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8031 -0.4922 -3.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6763 -0.6644 -4.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -0.2042 -5.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9676 3.5092 1.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 2.5825 2.7443 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 1.3965 2.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 1.2153 1.3555 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3512 0.4967 3.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0941 -0.7485 3.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2551 -1.6208 2.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9665 -2.8915 2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2749 -3.9056 1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 -3.7065 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8075 -2.7030 -0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4096 -2.7705 -1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 -2.5117 -2.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 -2.4847 -4.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9878 -3.6262 -5.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2779 -4.3319 -4.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5695 -3.6443 -5.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 -2.5676 -4.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 -1.8180 -4.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 -0.9654 -5.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 -1.4576 -7.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5829 -0.2247 -8.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -2.5646 -7.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8777 -2.6702 10.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 -3.0790 8.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8231 -1.4102 9.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 -2.2329 7.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -2.6318 8.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 -0.3327 9.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5024 0.0622 8.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.7091 8.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4172 -0.3513 6.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 1.8742 7.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 1.4690 9.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 3.0129 7.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 1.4307 7.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 2.2388 5.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 0.6929 5.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 3.5071 5.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9138 2.0125 5.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 2.8983 3.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 2.8275 3.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2332 0.2188 3.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9477 0.5211 3.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 1.3320 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0144 -0.3316 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 2.1625 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 4.9012 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 3.6712 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4907 6.3370 -3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6795 7.1756 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 5.3114 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6565 5.8580 -2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5409 4.1613 -3.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7184 3.4549 -2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9970 2.9490 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7383 3.5587 -2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5733 1.9509 -4.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7245 1.3079 -2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7510 1.4041 -3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0570 0.7920 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9149 -1.0488 -2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6673 -1.1061 -2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5126 -0.1137 -5.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8348 -1.7488 -4.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5260 0.6997 -5.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6065 -0.0431 -4.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9896 -1.0358 -5.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 4.3548 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8471 4.0042 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 1.0470 4.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3549 0.1606 4.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0163 -0.4582 2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 -1.3091 4.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3066 -1.8058 2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2371 -1.0276 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9811 -2.6078 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -3.3626 3.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9987 -4.8114 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -4.3000 1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7628 -3.4965 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -4.6882 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0019 -1.6564 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 -2.9490 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 -1.9565 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 -3.7005 -2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9535 -1.4740 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 -3.1534 -2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5659 -2.3564 -4.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 -1.4673 -4.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 -3.3450 -6.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8662 -4.4168 -4.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 -5.2166 -5.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 -4.8383 -3.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 -4.4966 -5.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -3.4123 -6.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0513 -3.0596 -3.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 -1.8625 -4.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 -1.1472 -3.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 -2.5764 -4.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -0.1154 -5.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -0.4426 -5.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1919 -1.6727 -7.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 -0.1774 -8.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -0.3876 -9.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 0.6445 -7.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7078 -3.4763 -7.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7952 -2.8853 -6.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -2.1850 -8.1543 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 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 15 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 15 75 1 6 16 76 1 0 16 77 1 0 20 78 1 0 20 79 1 0 21 80 1 0 21 81 1 0 22 82 1 0 22 83 1 0 23 84 1 0 23 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 28 96 1 0 29 97 1 0 29 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 49131 1 0 50132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END