HMDB0093285 RDKit 3D DG(a-13:0/21:0/0:0) 114113 0 0 0 0 0 0 0 0999 V2000 13.0776 3.6844 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9970 2.5351 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8275 2.6704 1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4908 2.6972 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2298 1.4192 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8541 1.5351 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5925 0.2664 -1.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6366 -0.9808 -1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6557 -1.0315 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7719 -2.3024 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 -3.5916 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4414 -4.1541 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6579 -3.6648 -1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8872 -2.4189 -1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8838 -2.3208 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9111 -3.4432 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 -3.4891 -1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -2.3212 -1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 -1.9092 -1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 -1.4555 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7959 -1.0951 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 -2.0177 1.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0996 0.1916 1.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3475 0.4658 2.0544 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1620 1.0581 3.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3374 1.1554 4.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2216 1.2035 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4108 1.6740 1.5159 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8738 2.6992 2.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0491 3.5206 2.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3213 2.9359 2.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1141 1.9471 1.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9096 2.2111 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6097 1.2202 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1254 1.1561 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7806 2.4426 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2325 2.5210 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1833 1.6462 -1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1889 0.1830 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2984 -0.4345 -1.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6111 -0.0917 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5984 -1.5850 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3222 3.5377 -1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9761 4.6481 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1022 3.6616 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9122 2.5683 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9932 1.5907 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8377 1.7766 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9270 3.5444 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7216 2.7444 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3241 3.5694 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3067 0.5304 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9898 1.3315 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0461 1.7007 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8838 2.3500 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6973 0.3577 -2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4534 0.2122 -2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6378 -1.1655 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 -1.8179 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6644 -0.6484 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0668 -0.2014 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0942 -2.2854 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8009 -2.2467 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9329 -4.3699 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5549 -3.7852 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7545 -4.4901 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 -5.2356 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3814 -3.5549 -2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9857 -4.4915 -1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3943 -1.4686 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2205 -2.4645 -2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3594 -2.1856 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3174 -1.3700 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4081 -3.6994 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 -4.4160 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 -4.4545 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7615 -3.6699 -2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9384 -1.4149 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7936 -2.4127 -3.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 -2.7703 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4651 -1.1248 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 -0.4890 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -2.2191 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 -0.5580 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4003 0.4932 4.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 2.0960 3.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1618 0.8957 5.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 1.9893 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 0.4862 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5478 2.7484 3.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5912 3.9958 2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1877 1.9006 2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6753 0.9321 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8567 2.2586 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3128 3.2368 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4662 1.4594 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2008 0.2155 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4129 0.4284 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4138 0.7156 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2829 3.2844 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5505 2.7305 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3898 2.4647 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5594 3.6042 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0849 1.8248 -2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2601 1.9914 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2882 -0.3927 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0330 -1.4736 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2209 -0.4187 -1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4424 0.2058 -2.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6113 0.3536 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8650 0.3786 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5798 -1.9818 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4324 -1.8272 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8263 -2.0711 0.1664 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 39 41 1 0 41 42 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 15 73 1 0 16 74 1 0 16 75 1 0 17 76 1 0 17 77 1 0 18 78 1 0 18 79 1 0 19 80 1 0 19 81 1 0 20 82 1 0 20 83 1 0 24 84 1 1 25 85 1 0 25 86 1 0 26 87 1 0 27 88 1 0 27 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 40107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 42114 1 0 M END