HMDB0012397 RDKit 3D PS(18:2(9Z,12Z)/14:1(9Z)) 118117 0 0 0 0 0 0 0 0999 V2000 -9.1369 5.8389 -2.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9474 4.8714 -2.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5945 4.6135 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8159 4.0109 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1633 2.7581 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1677 1.5941 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8201 1.4176 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5937 0.4528 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4372 1.0345 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1875 0.2937 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3921 -0.1735 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9637 -1.1711 2.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9488 -1.5434 3.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7920 -2.1995 2.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 -2.5162 3.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6786 -2.4978 1.2297 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 -3.1491 0.6428 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9025 -2.1816 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 -1.0871 0.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 0.0043 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 0.0461 -1.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6151 1.1218 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 1.0819 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 -0.2521 1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 -0.4436 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 -0.3976 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0492 0.8228 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5898 2.0092 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6604 3.1472 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 3.7612 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0863 3.4015 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9552 3.0388 -1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0535 3.6640 -1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5889 4.7837 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9741 4.4337 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8536 3.2244 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1907 2.8415 0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9530 1.6151 1.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 -4.3959 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9748 -4.1164 -1.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4567 -5.5738 -1.7592 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.4495 -5.3202 -2.8761 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1229 -6.3764 -2.3596 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2118 -6.5197 -0.5913 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4379 -7.6413 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1557 -8.4690 0.7207 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3477 -9.6342 0.9706 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5215 -8.7984 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3196 -7.8664 0.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9039 -10.1117 0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0634 6.5311 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0899 5.2761 -2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0754 6.4136 -3.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2377 3.9889 -3.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0876 5.3176 -3.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2143 5.4990 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7484 3.8651 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6713 4.7295 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6613 3.9760 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4444 2.7990 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4480 0.6711 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5570 2.2768 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6420 0.8007 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9651 -0.5086 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4211 0.4622 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2216 2.0911 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8278 1.2953 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4702 0.9552 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2842 -0.5958 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1101 0.7761 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3802 -0.4785 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2154 -2.1066 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8858 -0.9279 2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6287 -0.6095 3.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4497 -2.1728 3.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8859 -3.3902 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5686 -1.9143 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 -2.6816 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 0.9325 1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2394 2.0719 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 1.2575 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 1.9138 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 -1.0897 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 -0.4196 2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5223 0.2583 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 -1.4564 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 -1.2720 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9837 -0.6849 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9287 0.5982 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2676 1.1350 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5267 1.7228 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8179 2.2083 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7150 3.5106 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7291 4.6124 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0868 2.6018 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4314 4.3278 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5800 2.1932 -2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6343 3.3140 -2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9754 5.2527 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7738 5.6126 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3169 5.3241 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6670 4.1850 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1609 3.5149 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4406 2.3552 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6522 3.6547 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8579 2.4809 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8920 1.1421 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3408 1.9252 2.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3341 0.9304 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 -4.9864 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5502 -5.0791 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8641 -6.0390 -3.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 -7.4098 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 -8.2405 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 -7.8304 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3817 -9.2861 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 -10.1724 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2900 -10.8551 -0.0846 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 2 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 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 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 2 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 17 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 46 48 1 0 48 49 2 0 48 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 6 61 1 0 7 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 17 76 1 1 18 77 1 0 18 78 1 0 22 79 1 0 22 80 1 0 23 81 1 0 23 82 1 0 24 83 1 0 24 84 1 0 25 85 1 0 25 86 1 0 26 87 1 0 26 88 1 0 27 89 1 0 27 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 32 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 38109 1 0 39110 1 0 39111 1 0 43112 1 0 45113 1 0 45114 1 0 46115 1 1 47116 1 0 47117 1 0 50118 1 0 M END