HMDB0063453 RDKit 3D TG(i-20:0/a-13:0/i-17:0) 161160 0 0 0 0 0 0 0 0999 V2000 -6.7575 2.1393 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2617 3.1323 -1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3285 3.4346 -2.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4874 4.0840 -1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9622 3.9903 -3.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2630 5.2643 -3.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9152 5.3472 -3.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 6.7182 -3.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9307 6.6128 -2.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0118 7.7740 -2.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 7.4246 -2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 7.2693 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0914 6.7860 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 7.5618 0.7307 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 5.4537 0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 4.6559 1.0453 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4913 3.7571 1.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1124 2.9039 2.8364 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 3.3093 3.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 4.5118 4.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4215 2.1849 4.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 2.7436 5.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 1.6518 6.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4705 0.6745 6.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7316 -0.4135 7.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7393 -1.4995 7.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 -1.1176 7.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4372 -2.3230 8.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 -3.3033 6.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0364 -2.7386 5.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -3.6309 4.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -4.4507 4.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 -5.5683 5.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6366 -6.3496 4.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 -7.4550 5.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2310 -6.9874 6.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5617 -8.1456 7.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8210 -7.5449 9.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4325 -9.1236 7.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 3.9686 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1206 3.2406 -0.8485 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 1.9739 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 1.3369 0.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 1.3611 -1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0389 -1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 -0.0470 -2.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 0.2555 -2.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 0.1942 -3.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 -1.1347 -4.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -1.1645 -5.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 -2.5108 -6.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2014 -2.8296 -6.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -1.7751 -7.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 -2.0571 -7.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 -2.1253 -6.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 -2.3827 -7.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -1.3257 -8.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0672 -1.7703 -8.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7763 0.0057 -7.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8456 1.8380 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4028 2.6606 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1800 1.2435 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3367 2.7432 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0083 4.0338 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7776 2.3794 -2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1448 4.9793 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8562 3.3531 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3138 4.3379 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3358 3.2047 -4.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8817 4.0246 -4.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1030 5.4012 -4.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8934 6.1661 -3.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8117 5.1684 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1982 4.6235 -3.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8704 7.5500 -3.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0127 6.6878 -4.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3960 5.7364 -3.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 6.2762 -1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 8.7098 -2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 7.8968 -3.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 8.2256 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 6.5010 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 8.2969 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 6.5853 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 5.3420 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 3.2232 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2157 4.4143 2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 1.5729 4.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 1.6300 4.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 3.3784 6.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9117 3.4077 5.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 2.2918 7.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 1.3621 7.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1706 0.1831 5.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4430 1.1776 6.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 0.0217 8.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7533 -0.8841 7.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1289 -2.1086 8.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 -2.1871 6.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 -0.5535 7.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2737 -0.5100 8.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 -1.9357 8.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8185 -2.8162 9.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 -3.6041 6.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8304 -4.1617 7.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 -2.2042 5.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8145 -1.9363 5.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 -2.9768 3.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0188 -4.2768 4.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8725 -4.9269 3.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 -3.7764 3.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4409 -5.4233 6.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 -6.3816 4.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -6.7447 3.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5175 -5.6739 4.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1155 -8.2071 5.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8525 -7.9765 5.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1585 -6.3413 6.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 -6.3916 7.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5071 -8.6494 7.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7936 -7.8632 9.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9962 -7.9010 9.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 -6.4392 9.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 -9.2814 9.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5202 -8.6643 7.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 -10.1181 7.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 3.3200 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 4.7428 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6011 2.0959 -2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3093 1.2704 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 -0.3346 -2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1801 -0.6998 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 0.6743 -3.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1473 -1.0837 -3.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -0.5959 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 1.2209 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5499 0.3402 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 1.0470 -4.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 -1.3266 -4.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8136 -1.9646 -3.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4318 -0.3585 -6.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6545 -0.9828 -4.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 -3.2914 -5.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3336 -2.5617 -6.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5763 -3.0341 -5.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3560 -3.7813 -7.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7872 -0.7757 -7.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 -1.7799 -8.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -3.0618 -8.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 -1.3057 -8.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -3.0321 -6.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 -1.2432 -6.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 -3.3300 -7.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 -2.5529 -6.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 -1.2407 -9.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 -2.8732 -8.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 -1.2069 -9.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7267 -1.5858 -7.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7479 0.8606 -8.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 0.1264 -6.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 0.1229 -6.8872 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 2 0 13 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 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 37 39 1 0 16 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 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 57 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 16 85 1 1 17 86 1 0 17 87 1 0 21 88 1 0 21 89 1 0 22 90 1 0 22 91 1 0 23 92 1 0 23 93 1 0 24 94 1 0 24 95 1 0 25 96 1 0 25 97 1 0 26 98 1 0 26 99 1 0 27100 1 0 27101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 38121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 39126 1 0 40127 1 0 40128 1 0 44129 1 0 44130 1 0 45131 1 0 45132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 M END