HMDB0115231 RDKit 3D PA(21:0/18:0) 134133 0 0 0 0 0 0 0 0999 V2000 -15.0731 -2.3449 2.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6780 -2.5207 2.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8710 -1.2442 2.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4920 -0.0959 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6733 -0.2798 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5787 -0.5898 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4085 0.3034 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5112 0.4672 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3924 1.4183 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3766 1.2964 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7512 1.5841 -2.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5626 1.3858 -3.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4632 2.3082 -2.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2757 2.1527 -3.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6519 0.8291 -3.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1171 0.1481 -2.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0172 0.7908 -1.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3388 2.0358 -1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 2.6561 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5986 1.8330 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 0.6937 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1798 0.5902 -1.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5738 -0.3699 0.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 -1.5021 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6947 -1.0703 0.5354 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4796 -2.3349 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 -2.9215 -0.8859 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8719 -4.3559 -1.2077 P 0 0 0 0 0 5 0 0 0 0 0 0 3.6819 -4.1060 -2.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8444 -5.6566 -1.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -4.7392 0.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 -0.4255 1.7288 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5229 0.9006 1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5064 1.4960 0.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 1.5689 2.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1173 0.6194 4.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1281 -0.4577 3.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5492 -0.1191 3.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1512 0.6662 2.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1008 0.1691 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7911 -1.1614 1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2358 -1.1205 1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0495 -0.0959 0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4679 -0.1934 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4180 0.7737 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4889 0.5537 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4480 1.5573 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8190 1.4131 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3903 0.0394 -1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4816 -0.2462 -2.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0588 -1.6382 -2.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3961 -3.1987 3.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7716 -2.2894 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1548 -1.4334 3.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6824 -2.9255 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1550 -3.2649 2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7776 -0.9865 3.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8837 -1.4698 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5684 0.0531 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0265 0.8494 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1246 0.7184 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5611 -0.9714 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1391 -1.6379 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0609 -0.8108 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7710 -0.3022 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6594 1.2556 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0512 -0.5968 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0226 0.6339 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8604 2.4569 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8416 1.4057 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9929 0.2160 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4542 1.8685 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6300 1.1247 -2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9217 2.7342 -2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8959 1.5757 -4.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2923 0.3116 -3.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8365 3.3598 -3.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1532 2.3348 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6601 3.0446 -3.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8077 2.2453 -4.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3111 0.1187 -4.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7652 0.9360 -4.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9065 -0.1396 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7179 -0.8717 -3.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6608 -0.0164 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 0.8981 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8354 2.8116 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1406 1.7932 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 3.5532 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 3.1320 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 2.4902 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 1.4032 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 -1.9670 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 -2.1789 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -0.4486 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 -3.0339 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5632 -2.1135 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 -5.7432 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3204 -4.9433 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 2.2861 2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0601 2.2299 3.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4024 1.2585 4.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 0.2148 4.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9612 -1.1076 4.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7909 -1.1589 3.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1630 -1.0708 4.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7682 0.4621 4.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9388 1.7475 2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2954 0.6681 3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7065 0.8988 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1388 0.1191 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3118 -1.9968 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7379 -1.3646 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6678 -2.1179 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4351 -0.9897 2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7308 0.9395 1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0632 -0.3862 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8894 -1.2109 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4034 -0.0068 2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1882 1.8332 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4359 0.5654 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8532 -0.4851 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4649 0.6938 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0928 2.5885 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4056 1.4305 -2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5268 2.1693 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8818 1.6048 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4418 0.0408 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8145 -0.7213 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4700 -0.2611 -2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1789 0.4627 -2.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7276 -1.8415 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6312 -1.6551 -3.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2249 -2.3681 -2.7170 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 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 28 31 1 0 25 32 1 0 32 33 1 0 33 34 2 0 33 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 43 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 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 19 89 1 0 19 90 1 0 20 91 1 0 20 92 1 0 24 93 1 0 24 94 1 0 25 95 1 6 26 96 1 0 26 97 1 0 30 98 1 0 31 99 1 0 35100 1 0 35101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 49128 1 0 49129 1 0 50130 1 0 50131 1 0 51132 1 0 51133 1 0 51134 1 0 M END