HMDB0093667 RDKit 3D DG(16:0/0:0/19:0) 117116 0 0 0 0 0 0 0 0999 V2000 16.4302 -1.9202 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2899 -0.6617 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9291 -0.0155 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9524 0.2813 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8679 0.9666 1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4867 0.4780 1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7886 0.3396 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2979 -0.1115 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5051 0.8660 1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0807 0.6634 1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0821 0.4714 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1380 -0.7835 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 -0.7248 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 -0.5906 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 -1.7440 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 -1.5807 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -0.3332 1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 -0.2835 1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4593 -0.2451 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2246 -1.1824 -0.3274 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 0.8421 -0.6886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2967 1.2199 -1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 1.6448 -2.1623 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4595 2.7684 -1.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 0.6420 -2.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6443 0.2947 -0.8913 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7013 -0.6500 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 -1.1067 -2.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3618 -1.1130 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7658 -1.5691 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7988 -0.5536 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6550 0.1805 -1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7843 1.1995 -1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0837 0.4519 -1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1669 1.4965 -1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4779 0.7935 -2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8461 0.0749 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9542 1.0445 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3198 0.3516 1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6575 -0.3575 1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0152 -1.0549 2.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3680 -1.7305 2.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3692 -0.6435 2.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9146 -1.6184 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4535 -2.3840 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0850 -2.6635 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1128 0.0446 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2217 -0.8893 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8119 0.8827 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2171 -0.8230 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2463 -0.6438 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8932 0.9327 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2280 1.1281 2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8681 2.0553 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5306 -0.5370 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9016 1.0902 2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8112 1.2315 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2182 -0.5213 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0177 -0.2051 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3532 -1.1341 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0016 0.9521 2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7200 1.9095 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9450 -0.1910 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7706 1.5529 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9473 1.3776 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0631 0.4249 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0912 -1.0892 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8222 -1.6767 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.7107 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3018 0.0594 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5719 0.3889 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9793 -0.5101 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -2.6732 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8957 -1.8673 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5631 -2.4669 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 -1.5042 -0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1799 -0.3068 2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 0.5397 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 0.7077 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 -1.1388 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4648 0.3119 -2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0159 2.0058 -2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 2.1341 -3.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 2.5335 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8995 -0.2781 -2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0105 1.0864 -2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7709 -1.9888 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2209 -0.3289 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0504 -2.1031 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7969 -2.3385 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7685 -1.1513 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0247 0.1292 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6265 -0.4755 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7346 0.8373 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5411 1.6916 -2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7510 1.9900 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2989 -0.0399 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0142 -0.3094 -2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0789 2.2613 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9683 2.0033 -2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3876 0.0268 -2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2912 1.5133 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1827 -0.7364 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8408 -0.4091 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9899 1.5608 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7386 1.7869 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3388 1.0904 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4989 -0.3885 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6314 -1.1273 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4241 0.4245 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2399 -1.7957 3.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1746 -0.2896 3.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2870 -2.3857 1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 -2.2570 3.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1872 0.2928 2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3704 -1.0210 2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3518 -0.4242 1.1114 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 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 41 42 1 0 42 43 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 0 6 56 1 0 7 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 0 9 62 1 0 10 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 15 74 1 0 16 75 1 0 16 76 1 0 17 77 1 0 17 78 1 0 18 79 1 0 18 80 1 0 22 81 1 0 22 82 1 0 23 83 1 6 24 84 1 0 25 85 1 0 25 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 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 43117 1 0 M END