HMDB0298513 RDKit 3D DG(i-13:0/20:3(5Z,8Z,14Z)-O(11S,12R)/0:0) 104104 0 0 0 0 0 0 0 0999 V2000 13.5181 -2.3002 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8361 -1.6389 1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4856 -1.1368 1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6586 -2.2881 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2659 -1.7917 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6409 -1.1555 1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1959 0.0358 1.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1442 1.1437 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5178 1.0597 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8184 0.2492 -1.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6873 1.6601 -1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 2.2479 -1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7459 2.7664 -2.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 2.3656 -2.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 1.3437 -2.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 1.9411 -2.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 2.0108 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 1.4890 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 0.4183 0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 0.7404 1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 1.2265 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0441 2.4076 0.8606 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 0.4208 -0.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2537 0.9479 -0.9750 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9023 1.0084 -2.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8126 1.7933 -2.7182 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5443 0.1704 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 0.0582 0.3836 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4242 -0.6909 1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4007 -1.3763 1.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9534 -0.7367 2.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3770 -0.4202 2.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4036 -1.3060 2.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4480 -1.5158 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6038 -2.4457 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9415 -1.8879 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2231 -0.5354 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2575 -0.4536 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2992 -1.2131 -1.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7145 -0.8374 -1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9917 0.6168 -2.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3372 -1.1159 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2947 -3.3769 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6400 -2.2004 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2075 -1.8237 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6210 -2.4417 2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4451 -0.8262 2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5614 -0.3276 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9823 -0.7447 2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4464 -3.0279 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1502 -2.8147 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7355 -2.7214 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4607 -1.1856 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5411 -1.8386 2.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7662 0.2575 2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0796 1.6102 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7068 2.0293 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6297 1.1377 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1762 2.1140 -2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5248 3.1250 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7744 1.4700 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3140 3.5558 -2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2460 2.7974 -3.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 0.7074 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 0.6013 -3.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9051 2.3559 -2.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 2.4997 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 1.2767 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5666 2.3634 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4353 -0.1399 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 -0.4243 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1217 -0.1341 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 1.5049 2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4667 2.0266 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7757 1.4094 -3.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 -0.0176 -2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 1.3261 -3.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3747 -0.8777 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3136 0.6145 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 -0.0790 3.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7904 -1.7806 3.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5442 0.6262 2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6085 -0.3178 4.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4053 -0.8503 2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3440 -2.2975 2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5501 -2.0681 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5933 -0.6097 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5980 -2.5035 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4256 -3.4528 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7520 -2.6278 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9815 -1.8227 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3967 0.1455 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1445 -0.1620 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2640 -0.8000 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3774 0.6277 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0845 -1.0705 -2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2086 -2.3217 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3087 -1.4169 -2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3484 1.3189 -1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0426 0.8207 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8871 0.7335 -3.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9123 -1.9833 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4343 -0.2031 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4389 -1.3960 -0.4765 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 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 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 24 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 40 42 1 0 11 9 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 7 55 1 0 8 56 1 0 8 57 1 0 9 58 1 0 11 59 1 0 12 60 1 0 12 61 1 0 13 62 1 0 14 63 1 0 15 64 1 0 15 65 1 0 16 66 1 0 17 67 1 0 18 68 1 0 18 69 1 0 19 70 1 0 19 71 1 0 20 72 1 0 20 73 1 0 24 74 1 1 25 75 1 0 25 76 1 0 26 77 1 0 27 78 1 0 27 79 1 0 31 80 1 0 31 81 1 0 32 82 1 0 32 83 1 0 33 84 1 0 33 85 1 0 34 86 1 0 34 87 1 0 35 88 1 0 35 89 1 0 36 90 1 0 36 91 1 0 37 92 1 0 37 93 1 0 38 94 1 0 38 95 1 0 39 96 1 0 39 97 1 0 40 98 1 0 41 99 1 0 41100 1 0 41101 1 0 42102 1 0 42103 1 0 42104 1 0 M END