HMDB0115902 RDKit 3D PA(i-22:0/8:0) 107106 0 0 0 0 0 0 0 0999 V2000 10.6654 3.6148 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0845 2.5719 1.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8342 1.2670 1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2848 0.2113 2.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8358 -0.1300 2.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7296 -0.6277 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3537 -1.0324 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3408 0.0455 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5677 1.2296 0.8646 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0385 -0.2678 0.2011 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 0.5503 0.1953 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8748 0.1602 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3808 -1.1097 0.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0223 -2.3135 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -2.3543 1.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 -3.5988 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 -3.4506 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7676 -2.6815 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 -2.5955 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 -3.9353 -1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 -3.8201 -2.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 -3.1096 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5296 -3.7699 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4441 -3.1095 1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1158 -1.6503 1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0129 -1.0025 2.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8314 0.4532 2.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4009 1.3896 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 1.3208 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1131 0.3730 -0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6000 0.5656 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1067 1.6776 -1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0235 3.1011 -1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7009 3.8167 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2978 3.4160 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3830 5.3335 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 0.6864 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 1.2212 -2.1451 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1436 1.3043 -3.5854 P 0 0 0 0 0 5 0 0 0 0 0 0 3.8155 2.0671 -4.6656 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9166 -0.2916 -4.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 1.9677 -3.3132 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8403 4.5834 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0191 3.7903 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6289 3.2607 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0325 2.4297 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1833 2.9344 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9108 1.4072 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8755 0.9081 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8733 -0.7298 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4272 0.4802 3.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5082 -0.9076 3.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2072 0.7698 2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9994 0.2556 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4967 -1.3776 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0065 -1.8647 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4021 -1.4921 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 1.5837 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0387 0.8746 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.1462 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 -4.1817 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 -4.2274 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 -2.8789 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4482 -4.4317 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.6016 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 -3.0902 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 -1.9592 -2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 -2.0556 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7211 -4.4866 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 -4.6124 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 -4.8071 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6885 -3.1557 -3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6061 -3.1440 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 -2.0859 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 -3.6877 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7680 -4.8710 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4873 -3.2252 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3796 -3.6497 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 -1.5830 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0157 -1.1514 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7397 -1.4921 3.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0791 -1.3158 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2227 0.7897 3.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7057 0.6644 2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5340 1.4064 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1023 2.4525 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2023 1.1217 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4546 2.3501 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8842 -0.7120 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7549 0.5046 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9645 -0.3956 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0779 0.4310 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6633 1.5015 -2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2193 1.4198 -1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9801 3.5363 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5462 3.5500 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8268 3.8048 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2143 3.5740 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5931 2.4096 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7860 4.0829 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7387 5.8436 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3001 5.4655 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9396 5.6924 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9391 -0.3046 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 1.2888 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 -0.2545 -5.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 2.9250 -3.6278 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 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 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 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 34 36 1 0 11 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 39 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 11 58 1 1 12 59 1 0 12 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 18 65 1 0 18 66 1 0 19 67 1 0 19 68 1 0 20 69 1 0 20 70 1 0 21 71 1 0 21 72 1 0 22 73 1 0 22 74 1 0 23 75 1 0 23 76 1 0 24 77 1 0 24 78 1 0 25 79 1 0 25 80 1 0 26 81 1 0 26 82 1 0 27 83 1 0 27 84 1 0 28 85 1 0 28 86 1 0 29 87 1 0 29 88 1 0 30 89 1 0 30 90 1 0 31 91 1 0 31 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 33 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 41106 1 0 42107 1 0 M END