HMDB0109727 RDKit 3D TG(i-19:0/i-12:0/i-18:0) 158157 0 0 0 0 0 0 0 0999 V2000 -1.7732 -0.4140 -3.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 -0.1415 -4.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6377 -0.7679 -5.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2422 -0.5908 -4.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 -2.0529 -3.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6553 -2.4538 -3.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6618 -3.9361 -2.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9337 -4.4529 -2.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8408 -5.9576 -2.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6283 -6.2383 -1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7198 -5.5290 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4069 -5.7940 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4211 -5.0574 2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0370 -5.2465 2.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 -4.4912 4.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5636 -4.5580 4.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 -4.0215 3.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8536 -4.0125 4.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8232 -3.4951 3.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3934 -3.2446 2.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 -3.2816 3.6171 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9908 -2.8219 2.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 -1.4783 2.0021 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9667 -0.3294 2.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 -0.2998 4.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7273 -0.0654 3.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2943 0.1549 2.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7556 -0.0416 5.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 1.1064 6.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 1.1035 6.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 2.1638 7.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 3.5935 7.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 4.1668 6.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 3.7922 5.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 4.2674 4.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 3.8576 2.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 4.3137 2.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2648 3.7055 2.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5759 4.0795 2.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 3.3594 2.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 3.6753 2.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1130 2.9875 3.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1775 3.4228 4.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4136 3.3175 2.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6623 -1.3489 0.8959 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1957 -1.2157 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 -1.1954 -0.5198 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 -1.0986 -1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5842 0.0192 -2.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 0.0340 -3.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 1.1965 -4.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7739 1.1958 -5.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3105 2.3976 -6.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0375 2.4213 -8.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5707 3.6156 -8.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 3.7467 -10.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9057 2.5671 -11.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6024 4.9961 -10.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 -0.8848 -4.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3942 0.5250 -3.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 -1.0613 -2.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 0.9667 -4.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -0.1948 -6.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 -1.8037 -5.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5356 -0.8686 -6.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9957 -0.3732 -4.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5848 0.0012 -3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1456 -2.5834 -4.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 -2.3663 -3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7751 -1.8912 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4765 -2.1907 -3.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8442 -4.0895 -2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3601 -4.5206 -3.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7415 -4.3349 -3.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2475 -3.9173 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7172 -6.5105 -3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7262 -6.3347 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6922 -6.0637 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6939 -7.3298 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5340 -6.0373 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9587 -4.4625 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3852 -6.8900 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5676 -5.4795 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1969 -5.5728 2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 -4.0148 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0005 -6.3411 3.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2381 -5.0422 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6346 -4.9179 4.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2731 -3.4479 3.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6097 -3.9136 5.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3364 -5.5896 5.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4531 -4.7206 2.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7927 -3.0075 3.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 -5.0345 4.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8498 -3.2967 5.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0684 -2.7943 2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 -3.5769 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 -1.4504 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9193 0.5951 2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -0.4140 3.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.0870 4.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 -0.9629 5.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 1.0291 6.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 2.0218 5.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 0.1151 7.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0641 0.9136 6.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2926 1.8853 8.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 1.9473 8.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 4.1328 8.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3841 3.9993 7.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4029 4.0496 7.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 5.2987 6.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3244 4.3665 4.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 2.7637 4.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 4.1233 4.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 5.4137 4.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 4.2656 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2857 2.7590 2.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 5.4249 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 3.9015 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3989 4.0504 3.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 2.6017 2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6323 3.6725 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 5.1496 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 3.7215 4.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 2.2720 3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 4.7657 2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9858 3.2825 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9594 1.8711 3.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2614 3.5952 4.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7121 2.6762 5.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5743 4.3504 4.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4798 2.7185 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3868 4.4044 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2872 3.0915 3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0444 -2.0617 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0965 -0.9520 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 0.9943 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -0.0226 -2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 0.0332 -3.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1634 -0.9184 -4.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9126 1.1126 -4.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1563 2.1750 -4.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8439 1.2805 -5.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6053 0.2536 -6.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 3.3005 -6.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2187 2.3915 -6.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8735 1.4477 -8.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1263 2.5014 -7.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8378 4.5271 -8.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4550 3.6395 -8.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2857 3.8702 -10.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6089 1.6598 -10.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7399 2.3990 -11.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9961 2.8350 -11.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5675 5.8397 -10.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 4.8056 -11.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2391 5.3638 -11.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 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 1 0 26 27 2 0 26 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 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 23 45 1 0 45 46 1 0 46 47 2 0 46 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 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 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 0 22 97 1 0 23 98 1 6 24 99 1 0 24100 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 38122 1 0 39123 1 0 39124 1 0 40125 1 0 40126 1 0 41127 1 0 41128 1 0 42129 1 0 43130 1 0 43131 1 0 43132 1 0 44133 1 0 44134 1 0 44135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END