HMDB0115609 RDKit 3D PA(10:0/a-21:0) 110109 0 0 0 0 0 0 0 0999 V2000 11.5878 -1.4847 -5.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3540 -1.3054 -3.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0199 -1.9405 -3.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7679 -1.7951 -1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7121 -0.4102 -1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 0.6055 -1.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3493 0.5644 -1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4713 -0.3399 -2.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4876 -1.8097 -2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2133 -2.2161 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 -3.3320 -0.5275 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 -1.4450 -0.0794 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3014 -1.9313 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 -0.9353 1.9638 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2749 -1.3375 3.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5644 -0.3548 4.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3193 -0.8028 5.7317 P 0 0 0 0 0 5 0 0 0 0 0 0 1.8887 -1.3521 5.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4456 0.4297 6.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3215 -2.0637 6.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1893 -0.7898 1.3486 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 0.4422 0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 1.4606 1.1981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 0.5448 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 1.6703 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 1.3661 2.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3446 2.4220 3.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 2.4730 2.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5624 3.5079 3.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9524 3.5785 2.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6485 2.2468 2.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0690 2.3802 2.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1860 2.8033 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5687 1.8957 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1669 0.5308 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6452 0.5907 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2471 -0.8213 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7361 -0.7408 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0581 -0.1517 -1.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4682 -0.9718 -2.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8031 -0.3597 -4.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9785 -2.4003 -2.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4826 -2.4388 -3.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9870 -2.5111 -5.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3699 -0.7547 -5.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6219 -1.3234 -5.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1433 -1.7435 -3.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2788 -0.2233 -3.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2119 -1.3795 -3.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0299 -3.0137 -3.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7445 -2.2218 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0379 -2.5121 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7989 -0.0066 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6409 -0.3930 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1406 0.9717 -2.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1084 1.5809 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 1.6680 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1179 0.5091 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3914 0.0009 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4510 -0.0937 -3.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2310 -2.3917 -2.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 -2.1948 -2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6651 -2.8631 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2456 -2.1528 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9256 0.0543 1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6887 -2.2709 3.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2692 -1.4403 3.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0115 1.2821 6.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2356 -1.7607 6.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3961 0.7569 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 -0.3935 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1279 2.5940 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 1.6474 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4043 1.1416 2.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1591 0.4001 2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 3.4112 3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4164 2.2340 4.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 1.4792 2.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7418 2.7253 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 4.5192 3.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5774 3.1725 4.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5558 4.3948 3.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8706 3.7732 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1145 1.4502 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6914 1.8856 4.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6428 1.4499 2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5355 3.2029 3.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7606 3.8437 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2757 2.9070 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8420 2.3292 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4564 1.8815 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9977 0.0873 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6326 -0.1127 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8457 1.0890 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1815 1.1189 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1172 -1.2258 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7453 -1.4374 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1697 -1.7404 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2427 -0.1213 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1651 -0.2235 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7987 0.9101 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3685 -1.0019 -2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8100 -1.1961 -5.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0306 0.3686 -4.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8191 0.1035 -4.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5290 -2.8848 -3.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6188 -2.9084 -1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8023 -3.1761 -3.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9034 -2.7566 -2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8923 -1.4473 -3.3798 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 2 0 10 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 2 0 17 19 1 0 17 20 1 0 14 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 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 40 42 1 0 42 43 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 0 6 56 1 0 7 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 0 9 62 1 0 13 63 1 0 13 64 1 0 14 65 1 1 15 66 1 0 15 67 1 0 19 68 1 0 20 69 1 0 24 70 1 0 24 71 1 0 25 72 1 0 25 73 1 0 26 74 1 0 26 75 1 0 27 76 1 0 27 77 1 0 28 78 1 0 28 79 1 0 29 80 1 0 29 81 1 0 30 82 1 0 30 83 1 0 31 84 1 0 31 85 1 0 32 86 1 0 32 87 1 0 33 88 1 0 33 89 1 0 34 90 1 0 34 91 1 0 35 92 1 0 35 93 1 0 36 94 1 0 36 95 1 0 37 96 1 0 37 97 1 0 38 98 1 0 38 99 1 0 39100 1 0 39101 1 0 40102 1 0 41103 1 0 41104 1 0 41105 1 0 42106 1 0 42107 1 0 43108 1 0 43109 1 0 43110 1 0 M END