HMDB0115086 RDKit 3D PA(20:0/22:5(4Z,7Z,10Z,13Z,16Z)) 133132 0 0 0 0 0 0 0 0999 V2000 -13.8793 -3.5425 -1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3636 -2.2972 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4939 -2.4045 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9727 -1.2222 1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7368 0.0617 1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1924 1.1805 2.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6437 2.2894 1.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3918 2.7947 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8843 2.0415 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1329 1.4967 -1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6622 1.5278 -1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1161 0.1730 -1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3206 -0.4157 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6828 0.0224 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9390 1.3017 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1420 2.2970 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7421 2.4163 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0260 1.3766 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9703 0.7711 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3681 1.0248 1.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3569 -0.2660 2.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 -1.2128 1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9448 -2.2689 1.3714 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 -0.9189 1.6494 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2111 -1.6095 0.9379 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1303 -2.1506 1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0389 -2.4981 1.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 -1.4888 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 -0.2967 0.9167 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 -1.6444 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 -0.2481 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8361 -0.1363 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1083 1.3078 -1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1905 2.2311 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1764 2.0737 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6123 2.2110 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3864 1.3886 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8743 1.8337 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4223 1.6487 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4124 0.3393 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2303 -0.7730 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9676 -1.2583 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9023 -2.4628 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3482 -2.0772 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7872 -0.9881 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2363 -0.6606 -1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5156 -0.1839 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0146 0.1306 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9044 -1.0564 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 -1.7686 -1.1642 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 -0.9691 -2.6471 P 0 0 0 0 0 5 0 0 0 0 0 0 1.5420 -1.1423 -3.2451 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 0.6693 -2.3832 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0097 -1.5406 -3.7376 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.9616 -3.6080 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5560 -3.4738 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3710 -4.4380 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9795 -1.4612 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3145 -2.1068 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5833 -2.5642 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9290 -3.3234 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1376 -1.3361 2.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9023 -1.0271 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7753 -0.1310 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8439 0.1264 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2871 1.0062 3.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3285 2.9347 2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8911 3.8590 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3162 3.1153 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0247 1.9678 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6046 0.9363 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1808 2.2176 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4561 1.9614 -2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5003 -0.4000 -2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0432 -1.4886 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0825 -0.7865 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5981 -0.2718 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0166 1.4154 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6347 3.2024 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5747 3.4233 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2177 2.7032 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2966 1.0302 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4768 -0.0171 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6814 1.8763 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 1.2076 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3965 -0.6096 2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8435 -0.1016 3.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8347 -2.5875 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4662 -3.0288 2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 -1.4051 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 -2.1843 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 -2.2251 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7084 0.3791 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7009 0.2663 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6337 -0.6226 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6965 -0.6863 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 1.5583 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9621 1.4079 -2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2301 3.3253 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 2.2589 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9165 1.1349 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 2.8646 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0824 2.0482 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9285 3.2933 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 1.3736 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4379 0.3035 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7606 2.9719 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4347 1.4092 -1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9836 2.4119 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5144 2.0198 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3424 -0.0748 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7214 0.4396 2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0983 -1.6734 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3419 -0.5513 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1284 -0.5493 -1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9395 -1.6726 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7038 -2.9015 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6591 -3.2063 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9322 -3.0008 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6427 -1.8897 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7081 -1.2908 -2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2124 -0.0428 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8255 -1.6041 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5786 0.1340 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2805 -0.9188 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9766 0.7593 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5938 -0.8099 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2779 0.8086 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1726 0.6523 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 0.0567 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 -1.1033 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 1.0795 -3.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 -1.4724 -3.3256 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 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 2 0 28 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 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 25 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 19 83 1 0 20 84 1 0 20 85 1 0 21 86 1 0 21 87 1 0 25 88 1 6 26 89 1 0 26 90 1 0 30 91 1 0 30 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 47126 1 0 48127 1 0 48128 1 0 48129 1 0 49130 1 0 49131 1 0 53132 1 0 54133 1 0 M END