HMDB0043105 RDKit 3D TG(15:0/22:0/15:0) 167166 0 0 0 0 0 0 0 0999 V2000 -1.6284 -7.5422 3.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0943 -7.9607 3.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9399 -6.7628 2.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4226 -7.0838 2.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1065 -5.7506 2.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5984 -5.8579 2.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1661 -4.4931 2.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6957 -3.8860 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2464 -2.4896 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7592 -1.9504 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2431 -0.5510 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0502 0.1866 -1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7358 0.3976 -2.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1753 -0.8439 -3.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8664 -0.6903 -3.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6693 -0.3076 -3.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 -1.2578 -1.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0513 -0.9437 -1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 0.3021 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 0.5559 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6135 1.7756 1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3063 1.7251 2.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 1.3285 1.6511 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 2.1176 3.4708 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1144 2.1004 4.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 3.3895 4.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7156 4.4126 4.0681 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8734 4.3790 3.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 3.3138 3.3493 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 5.5395 2.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7283 5.8314 2.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7371 4.8191 2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8163 4.5603 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9064 3.5081 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1235 3.2965 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1381 2.2605 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8157 0.8636 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8938 -0.1117 -1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5392 -1.5315 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6684 -2.4297 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3805 -3.8808 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1891 -4.2320 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8843 -5.7376 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1916 0.9813 5.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 -0.2802 4.6861 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9179 -0.7647 4.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9467 -0.0566 4.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9086 -2.0552 3.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -2.5825 2.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0331 -1.7155 2.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2979 -1.3624 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 -0.4604 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 -0.0736 -1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0223 0.8249 -2.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 1.1630 -3.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 1.8493 -2.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 2.2641 -4.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 3.2175 -4.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4538 3.6781 -6.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6493 4.3928 -5.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 5.6279 -4.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 -8.1348 2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 -6.4598 3.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 -7.6753 4.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3493 -8.4150 4.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 -8.7067 2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5894 -6.3293 2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8007 -6.0223 3.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7355 -7.4313 3.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5689 -7.8256 2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7250 -5.4690 1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7808 -5.0313 3.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8384 -6.5328 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0543 -6.3409 3.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9356 -3.7783 3.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2929 -4.5880 2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9829 -4.4991 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5834 -3.7607 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3537 -2.5846 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0328 -1.8084 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 -2.0514 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1242 -2.5797 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3722 -0.6303 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9034 0.0659 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7941 -0.2183 -2.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5638 1.2160 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9053 1.1763 -3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0008 0.9215 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9035 -1.0603 -4.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2683 -1.7702 -2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0487 0.0512 -4.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6473 -1.6503 -4.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 -0.1680 -3.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8333 0.6968 -2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 -1.3199 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1818 -2.3145 -2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 -1.8097 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 -0.9689 -2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 1.1783 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 0.3135 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8857 0.4041 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 -0.3088 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 1.8289 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5851 2.7197 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 1.7787 3.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 3.2531 5.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 3.7984 5.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 5.3862 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 6.4179 2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 6.0600 3.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 6.7995 2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 5.2648 2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7141 3.8757 2.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 4.1479 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0870 5.5178 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8420 3.8744 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6248 2.5766 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1624 3.1421 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5050 4.2841 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1676 2.5286 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2914 2.2205 -2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7588 0.7934 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8221 0.5506 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8176 0.1799 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0551 -0.0774 -2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5481 -1.8449 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5465 -1.6197 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8275 -2.3320 -2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6230 -2.1565 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3281 -4.4245 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -4.2668 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1602 -4.0947 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4099 -3.6540 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7998 -6.3497 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2936 -5.9927 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2954 -5.9892 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 1.1190 6.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 1.0321 5.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3342 -2.7896 3.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 -1.9355 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0752 -3.5639 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 -2.8670 3.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9315 -2.3288 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4873 -0.8225 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -2.3021 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4159 -0.7851 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 -1.0829 -0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 0.4143 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 -0.9515 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 0.5261 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 1.8232 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9496 0.4257 -2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 0.1669 -3.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 1.7059 -4.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 1.1764 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 2.7191 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 2.7643 -3.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 1.4071 -4.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 2.6662 -5.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 4.1141 -4.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 4.4154 -6.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 2.8625 -6.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2993 3.7136 -4.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 4.7090 -6.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2133 6.0208 -4.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8818 6.3819 -5.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 5.4366 -3.8526 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 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 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 25 44 1 0 44 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 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 18 97 1 0 18 98 1 0 19 99 1 0 19100 1 0 20101 1 0 20102 1 0 21103 1 0 21104 1 0 25105 1 0 26106 1 0 26107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 42132 1 0 42133 1 0 43134 1 0 43135 1 0 43136 1 0 44137 1 0 44138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 58160 1 0 59161 1 0 59162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END