HMDB0008061 RDKit 3D PC(18:0/P-18:0) 141140 0 0 0 0 0 0 0 0999 V2000 4.5446 -7.9212 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8599 -7.4978 -0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4712 -6.1798 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7068 -4.9443 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 -4.7912 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 -3.5630 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 -3.3252 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 -3.1075 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 -1.9230 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 -1.6052 -1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8009 -0.4518 -2.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1849 -0.0161 -2.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9008 0.7933 -1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2902 2.2011 -1.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0087 3.1435 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0822 3.0371 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8026 3.2629 1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3286 2.4946 2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 1.3707 2.6473 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 0.3656 3.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 -0.2154 2.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1677 0.5795 2.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 1.1843 2.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 1.0427 3.8746 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2286 2.0410 1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 1.1162 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 1.8080 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 2.4727 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1977 3.1443 -0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4155 4.1943 -1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 4.8662 -2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8472 3.9281 -3.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6679 4.7543 -4.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 3.9438 -5.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2326 2.8790 -5.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7738 2.1399 -6.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7559 1.0628 -5.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1233 0.0442 -5.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0663 -1.0747 -4.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6054 -1.8445 -5.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5533 -2.5079 -6.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0205 0.7179 4.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 1.8648 5.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 2.0562 6.7344 P 0 0 0 0 0 5 0 0 0 0 0 0 3.5657 3.5210 7.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4896 1.1493 7.4418 O 0 0 0 0 0 1 0 0 0 0 0 0 1.7618 1.7262 7.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 0.4030 7.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 0.0910 8.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0187 0.7085 7.4693 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.2042 0.4591 8.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7892 2.1488 7.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3063 0.2293 6.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7603 -9.0502 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -7.9009 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1856 -7.4312 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9073 -7.5948 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5088 -8.3193 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6374 -6.1029 -2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 -6.1246 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9193 -4.8000 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4227 -4.0568 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7199 -5.6657 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 -4.9190 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2934 -2.6681 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 -3.6859 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 -2.4259 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 -4.1807 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8428 -4.0380 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 -2.9760 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7885 -2.0093 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 -1.0241 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2854 -2.4124 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0998 -1.1765 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3259 -0.8217 -3.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 0.3954 -2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 0.5697 -3.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8758 -0.8808 -3.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8423 0.3740 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9393 0.9334 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 2.5783 -2.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2078 2.1273 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1139 3.1989 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6922 4.2245 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7708 3.8656 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5681 2.0891 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2153 4.1394 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3622 2.7516 2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1062 -0.4645 3.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 -1.1939 3.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 -0.5581 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 2.8276 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 2.4285 2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5534 0.6703 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 0.3371 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 2.5094 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5672 1.0105 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 3.2247 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9628 1.7149 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6187 2.3929 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0799 3.5982 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 4.9593 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 3.8300 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 5.6112 -2.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1074 5.4538 -1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3784 3.0594 -3.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9379 3.5188 -3.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4313 5.3577 -3.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9798 5.4775 -4.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8581 4.6275 -6.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 3.5005 -6.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1136 3.3416 -4.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7706 2.2103 -4.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9677 1.7895 -6.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3272 2.9042 -6.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1468 0.5556 -6.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6783 1.5064 -5.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1982 -0.3025 -5.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8525 0.5381 -4.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4815 -1.7731 -3.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9177 -0.6246 -4.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2792 -1.1896 -6.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2541 -2.6541 -5.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5529 -2.0891 -6.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4870 -3.6084 -6.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8701 -2.4165 -7.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 -0.1424 5.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 0.6971 5.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2173 -0.2417 7.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 0.0513 6.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 0.3546 9.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 -1.0228 8.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9171 1.2558 8.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9311 0.3665 9.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 -0.5072 7.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 2.3455 6.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2399 2.4852 8.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 2.6276 7.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2763 -0.3302 6.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 1.0775 5.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5293 -0.4431 5.7606 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 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 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 20 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 44 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 50 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 17 87 1 0 18 88 1 0 20 89 1 0 21 90 1 0 21 91 1 0 25 92 1 0 25 93 1 0 26 94 1 0 26 95 1 0 27 96 1 0 27 97 1 0 28 98 1 0 28 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 36115 1 0 37116 1 0 37117 1 0 38118 1 0 38119 1 0 39120 1 0 39121 1 0 40122 1 0 40123 1 0 41124 1 0 41125 1 0 41126 1 0 42127 1 0 42128 1 0 48129 1 0 48130 1 0 49131 1 0 49132 1 0 51133 1 0 51134 1 0 51135 1 0 52136 1 0 52137 1 0 52138 1 0 53139 1 0 53140 1 0 53141 1 0 M CHG 2 46 -1 50 1 M END