HMDB0116107 RDKit 3D CDP-DG(a-17:0/i-15:0) 145146 0 0 0 0 0 0 0 0999 V2000 2.1626 8.4364 -2.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 7.0243 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 6.2897 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1822 6.2979 -1.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2096 6.9737 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 6.4227 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 6.2840 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0271 5.7523 1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 4.4175 2.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 3.3229 1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 3.0982 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9455 2.6827 2.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4706 1.4311 2.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 0.2270 1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 -0.9375 2.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 -2.2397 1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 -2.4089 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8279 -1.8681 -0.4702 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 -3.1501 0.3823 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 -3.3176 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 -4.1889 -0.8889 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7574 -3.5291 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 -3.1867 1.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 -2.4359 1.7953 P 0 0 0 0 0 5 0 0 0 0 0 0 4.0805 -3.3030 1.6662 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 -0.9345 1.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -2.1089 3.4114 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 -0.9370 3.3898 P 0 0 0 0 0 5 0 0 0 0 0 0 0.5653 -0.9869 2.0526 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 0.6076 3.6041 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1147 -1.3435 4.5802 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8305 -1.4187 5.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 -1.7932 6.9619 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5930 -3.0149 6.7291 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -4.0160 7.3290 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3719 -5.1307 6.4547 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 -5.7617 6.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7772 -6.8142 5.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7931 -7.2336 4.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 -8.3249 3.8490 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 -6.5856 4.7624 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5824 -5.5416 5.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -5.0059 5.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3333 -3.4128 7.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 -4.0399 9.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9177 -1.9896 8.1427 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9771 -1.0985 8.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 -4.5260 -2.2444 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8299 -5.8258 -2.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -6.6098 -1.7366 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -6.4829 -3.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 -5.8228 -5.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 -4.7700 -5.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 -3.5030 -5.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -2.4835 -6.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 -1.2075 -5.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7302 -0.0729 -6.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 0.1680 -7.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 1.3581 -8.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 2.7113 -7.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0474 3.3081 -6.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 2.8734 -5.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 3.6364 -4.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 3.3952 -5.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1949 9.0355 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 8.4747 -2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 8.8671 -2.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 7.0700 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 6.4849 -2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 5.2410 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 5.3233 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 7.0821 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 6.5681 -3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 8.0392 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 7.0577 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 6.9281 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 5.3706 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6324 7.2453 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 5.5786 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 5.7677 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 6.4897 2.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 4.5203 2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 4.1557 3.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 2.3932 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0665 3.6625 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4407 4.0062 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1026 2.2690 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0685 3.5444 2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9852 2.4644 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 1.2348 3.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 1.4465 3.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5764 0.0707 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9087 0.3814 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 -0.6508 2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6132 -1.0292 3.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0835 -2.6191 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 -2.9912 2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4231 -3.8326 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 -2.3211 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 -5.1011 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 -4.1423 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 -2.5568 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 -0.5344 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 1.2717 2.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 -2.1157 5.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 -0.4057 5.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 -1.0309 7.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5238 -4.3512 8.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 -5.4808 7.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7387 -7.3195 5.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 -8.7847 3.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 -8.6761 3.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 -3.3836 7.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7044 -3.8449 9.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 -1.8671 9.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6036 -0.1966 8.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8076 -7.3961 -3.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1855 -7.0805 -4.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 -5.4827 -4.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 -6.6892 -5.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 -4.4965 -6.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0128 -5.1519 -6.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0847 -3.5872 -4.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 -3.0767 -4.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 -2.8714 -6.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 -2.4269 -7.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 -1.3461 -4.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9504 -0.9409 -4.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8132 -0.3806 -6.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 0.8446 -5.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 0.2984 -7.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 -0.7692 -7.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 1.2904 -8.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2668 1.1729 -9.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9854 2.9354 -8.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7539 3.4247 -8.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 3.1940 -5.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 4.4393 -6.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 1.8282 -5.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 4.6516 -4.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0664 3.1564 -3.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 3.6693 -3.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 4.4938 -6.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 2.8848 -6.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 3.2115 -5.2206 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 3 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 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 28 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 2 0 38 39 1 0 39 40 1 0 39 41 2 0 41 42 1 0 42 43 2 0 35 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 21 48 1 0 48 49 1 0 49 50 2 0 49 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 62 64 1 0 46 33 1 0 42 36 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 16 97 1 0 20 98 1 0 20 99 1 0 21100 1 1 22101 1 0 22102 1 0 26103 1 0 30104 1 0 32105 1 0 32106 1 0 33107 1 1 35108 1 1 37109 1 0 38110 1 0 40111 1 0 40112 1 0 44113 1 0 45114 1 0 46115 1 1 47116 1 0 51117 1 0 51118 1 0 52119 1 0 52120 1 0 53121 1 0 53122 1 0 54123 1 0 54124 1 0 55125 1 0 55126 1 0 56127 1 0 56128 1 0 57129 1 0 57130 1 0 58131 1 0 58132 1 0 59133 1 0 59134 1 0 60135 1 0 60136 1 0 61137 1 0 61138 1 0 62139 1 0 63140 1 0 63141 1 0 63142 1 0 64143 1 0 64144 1 0 64145 1 0 M END