HMDB0293620 RDKit 3D CDP-DG(i-15:0/18:2(10E,12Z)+=O(9)) 143144 0 0 0 0 0 0 0 0999 V2000 -4.6305 0.9652 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4929 0.0217 1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8537 -0.9644 2.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1312 -0.5998 3.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9236 -0.0152 4.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4744 1.2331 5.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2361 2.4165 4.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2103 2.6790 3.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0181 3.9459 3.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0245 4.3452 2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9329 5.5640 2.1376 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0916 3.4216 1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9793 4.2031 1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 3.2528 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0467 4.0192 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0175 3.0926 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3611 2.3044 -2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 1.3533 -2.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 0.3204 -1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 0.3547 -0.6816 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -0.7466 -2.3162 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -1.7011 -1.3710 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4976 -2.0077 -1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -0.9684 -1.2112 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5415 -0.1526 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7687 -0.3657 0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5317 0.9199 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5946 1.6623 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9424 0.8107 2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9682 1.5458 3.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8274 2.0364 4.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7239 2.8483 3.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6789 2.2707 3.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 1.1084 3.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 0.5262 2.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -0.6220 3.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0979 -1.1518 2.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 -2.3137 3.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 -3.4785 3.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 -2.7881 2.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 -3.0105 -1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 -3.9564 -0.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 -5.4042 -0.8003 P 0 0 0 0 0 5 0 0 0 0 0 0 3.1977 -6.2055 -2.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1787 -6.3342 0.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 -5.1284 -0.7354 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4084 -5.3064 -2.2292 P 0 0 0 0 0 5 0 0 0 0 0 0 1.2806 -4.7348 -3.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 -6.9371 -2.6179 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -4.5705 -2.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 -4.5502 -3.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 -3.9173 -3.4558 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0837 -2.5909 -3.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3508 -2.1888 -3.4447 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6190 -0.7855 -3.2008 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7116 0.1711 -3.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0449 1.4832 -3.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3247 1.8466 -2.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6903 3.1891 -2.4261 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1920 0.8384 -2.5423 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8476 -0.4337 -2.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7473 -1.3064 -2.6184 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2912 -2.5075 -4.9263 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5793 -2.6915 -5.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5348 -3.8245 -4.8915 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4488 -4.8465 -5.1815 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 0.8535 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6495 0.7255 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9451 2.0067 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2335 0.6080 2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1229 -0.5159 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5825 -1.8255 2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1031 -1.5362 1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1220 -0.1596 3.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7977 -1.6507 4.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4222 -0.4502 5.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8586 -0.7710 5.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3324 1.2536 6.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8484 3.2817 5.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5475 1.9803 3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6715 4.6909 3.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6899 2.6213 2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6409 2.9473 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 4.7254 1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3987 4.9429 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3155 2.5202 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 2.7388 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 4.7498 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 4.5861 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6488 2.5360 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 3.8181 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 3.0115 -2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4284 1.7837 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 1.9175 -3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 0.8055 -3.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7302 -1.3777 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7474 -2.4578 -2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7128 -2.8532 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5714 0.5120 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4146 1.6899 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8931 2.4659 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6011 2.2812 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9795 0.3973 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3276 -0.1236 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6628 0.9205 4.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6860 2.4658 3.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2797 2.6432 5.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3650 1.1781 5.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2023 3.4006 4.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1763 3.7172 3.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 3.0943 2.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9022 1.9525 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 1.5427 4.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 0.3489 4.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 0.1898 1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 1.3071 2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9283 -1.4377 3.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 -0.3297 4.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3505 -0.3288 2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 -1.3410 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2247 -1.9518 4.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 -4.4421 3.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2613 -3.3646 3.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 -3.4707 4.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9594 -1.9089 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5138 -3.3194 2.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 -3.5466 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 -2.7985 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 -3.3422 -2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -7.2849 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 -7.1267 -2.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 -5.5986 -3.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 -4.0131 -4.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8066 -4.5339 -2.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0936 -2.8034 -2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 -0.0680 -3.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3315 2.3072 -3.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2273 3.4243 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4024 3.9361 -3.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7358 -1.7363 -5.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1100 -1.8671 -5.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6982 -3.8057 -5.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 -4.6346 -4.7482 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 2 0 9 10 1 0 10 11 2 0 10 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 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 38 40 1 0 22 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 43 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 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 2 0 57 58 1 0 58 59 1 0 58 60 2 0 60 61 1 0 61 62 2 0 54 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 65 52 1 0 61 55 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 7 79 1 0 8 80 1 0 9 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 16 91 1 0 17 92 1 0 17 93 1 0 18 94 1 0 18 95 1 0 22 96 1 1 23 97 1 0 23 98 1 0 27 99 1 0 27100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 37120 1 0 38121 1 0 39122 1 0 39123 1 0 39124 1 0 40125 1 0 40126 1 0 40127 1 0 41128 1 0 41129 1 0 45130 1 0 49131 1 0 51132 1 0 51133 1 0 52134 1 1 54135 1 1 56136 1 0 57137 1 0 59138 1 0 59139 1 0 63140 1 6 64141 1 0 65142 1 6 66143 1 0 M END