HMDB0008827 RDKit 3D PE(14:0/18:1(11Z)) 119118 0 0 0 0 0 0 0 0999 V2000 13.1856 4.3039 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0008 3.5165 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5919 2.0498 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8212 1.4494 1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4338 0.0019 1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9574 -0.1382 1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4931 -1.5250 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5587 -1.9910 1.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7998 -1.2518 2.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3016 -1.2530 2.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1860 -0.5443 1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8062 -0.4327 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1546 -1.7660 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -1.5968 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -0.8885 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 -0.7065 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 0.1219 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 0.3601 -1.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0607 1.4259 -2.5046 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 -0.4562 -1.7809 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0946 -0.1313 -2.4539 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3306 -0.2958 -1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4096 0.0921 -2.4463 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7490 -0.0171 -2.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8376 -0.4926 -0.8466 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8702 0.3881 -2.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2330 0.1077 -2.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5072 0.7837 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9188 0.4947 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9898 0.9832 -1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8725 2.4588 -1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0717 3.2506 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4570 3.0690 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7627 3.8404 1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0531 3.7357 2.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0585 2.4850 3.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4385 1.2960 2.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5380 0.1067 3.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2111 -1.2773 -3.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 -2.4354 -2.7671 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 -3.8423 -3.6571 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.1413 -3.6730 -5.1105 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4772 -5.0942 -3.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0601 -4.3627 -3.4124 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0717 -4.8918 -2.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4654 -5.3771 -1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4500 -5.9230 -0.4194 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7243 5.2007 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7930 4.5628 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3098 3.6883 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0727 3.5854 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7992 3.8940 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5157 2.0601 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1374 1.4645 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8941 1.5981 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1683 2.0105 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6850 -0.4923 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0341 -0.5156 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4184 0.4551 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7890 0.2506 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9598 -2.2237 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2849 -3.0716 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1338 -0.2272 3.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8884 -1.8055 3.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7539 -0.7452 3.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9996 -2.3043 2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8344 -0.9622 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5615 0.5000 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1511 0.2202 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8945 0.1405 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 -2.4085 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7643 -2.3121 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9616 -1.1312 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4364 -2.6439 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7810 -1.4826 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 0.1061 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 -0.2630 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 -1.7213 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 -0.3507 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8949 1.1383 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 0.8244 -2.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2319 0.3485 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4358 -1.3416 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8458 1.4831 -3.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7119 -0.1077 -3.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0236 0.3620 -3.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3333 -1.0066 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8263 0.3824 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3513 1.8802 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0469 -0.5676 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0452 1.0932 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9424 0.5032 -2.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9508 0.6385 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9227 2.7576 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6669 2.8112 -2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2794 3.1377 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0336 4.3339 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7229 2.0006 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2076 3.4779 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8962 4.9392 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8708 3.5930 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9615 4.0403 2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5239 4.5251 3.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0837 2.2636 3.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4328 2.7144 4.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3315 1.4340 2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8784 0.9352 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5925 0.0826 4.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3118 -0.8456 3.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8218 0.2914 4.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 -1.3179 -4.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0914 -1.1020 -4.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 -5.0080 -2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 -4.0706 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3153 -5.6905 -1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1809 -4.5147 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8090 -6.1569 -2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4242 -5.9995 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 -5.2959 0.2592 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 2 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 21 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 41 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 15 75 1 0 15 76 1 0 16 77 1 0 16 78 1 0 17 79 1 0 17 80 1 0 21 81 1 6 22 82 1 0 22 83 1 0 26 84 1 0 26 85 1 0 27 86 1 0 27 87 1 0 28 88 1 0 28 89 1 0 29 90 1 0 29 91 1 0 30 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 43113 1 0 45114 1 0 45115 1 0 46116 1 0 46117 1 0 47118 1 0 47119 1 0 M END