HMDB0094982 RDKit 3D TG(12:0/i-12:0/i-16:0) 131130 0 0 0 0 0 0 0 0999 V2000 -6.6331 -3.7827 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1906 -3.0922 -1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2829 -1.9210 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7682 -0.7558 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0628 -0.9103 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8478 -1.3021 1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2920 -1.4091 3.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2017 -1.8045 4.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0555 -0.8000 4.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 -1.2371 5.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8195 -0.3276 5.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 -0.2589 3.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 -1.0040 2.9852 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 0.6151 3.7646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 0.5937 2.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 1.6202 2.4911 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4654 1.5358 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1687 0.3251 0.9921 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8069 0.0719 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7282 0.9495 -1.1148 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 -1.1628 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0438 -1.2139 -1.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8982 -2.4183 -2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5108 -2.6502 -3.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9436 -3.0011 -4.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9325 -2.4135 -5.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 -2.3695 -5.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 -3.6929 -5.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 -4.5371 -3.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 -4.0081 -2.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6659 -4.0322 -3.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7774 -3.5996 -1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 -2.2148 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 -2.1441 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 -1.6936 -0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1418 2.8669 2.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 3.5349 3.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 2.9419 4.7731 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 4.8108 4.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 4.8405 4.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5714 4.5120 3.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 4.5885 3.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9932 4.3483 2.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1307 5.2362 1.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 5.4004 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 4.0995 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 3.5274 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1683 4.5533 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 2.2517 -1.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6844 -4.9060 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6743 -3.4323 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0205 -3.6428 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5884 -3.8641 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0422 -2.8755 -2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 -2.3309 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0637 -1.5539 -2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7312 -0.4242 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1033 0.1476 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3295 0.1321 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9528 -1.5077 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1150 -0.4398 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3002 -2.1614 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7395 -0.4686 3.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1002 -2.1874 3.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7657 -2.8036 3.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5696 -1.8234 5.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4762 0.1929 4.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6807 -0.6235 3.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 -2.2761 4.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4812 -1.2500 6.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1635 0.7012 5.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 -0.6735 6.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0766 -0.3835 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 0.9166 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 1.4111 3.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 2.3660 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 1.5744 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9897 -2.0766 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4839 -1.2033 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1076 -1.3100 -2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5358 -0.2782 -2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3575 -3.3364 -1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7514 -2.2949 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3217 -1.7939 -3.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3126 -3.4966 -3.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7658 -4.1569 -4.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8854 -3.1060 -5.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1013 -2.6468 -6.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2055 -1.2693 -5.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2173 -1.6429 -4.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0248 -1.9031 -6.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2404 -4.2984 -6.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 -3.6329 -5.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 -5.4997 -4.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8772 -4.8895 -3.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 -3.0096 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3439 -4.7020 -1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3921 -5.1154 -3.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 -3.5238 -4.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 -4.3177 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 -3.8433 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4713 -1.4783 -2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2387 -2.2291 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 -2.9233 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 -1.1458 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 -2.4182 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 -1.0338 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -0.9444 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 5.2420 5.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9402 5.5457 3.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 5.8624 4.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 4.1687 5.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 5.2649 2.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 3.4710 3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 5.5612 4.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1306 3.7811 4.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8827 3.2835 2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 4.2708 3.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5139 6.2677 1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0164 4.8525 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2092 6.0773 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5273 6.0148 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 4.4002 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 3.4008 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5859 3.2908 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 5.1473 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9915 5.1350 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 4.0165 -2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 2.2165 -2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 2.2463 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6094 1.3949 -0.9034 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 2 0 12 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 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 33 35 1 0 16 36 1 0 36 37 1 0 37 38 2 0 37 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 47 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 15 73 1 0 15 74 1 0 16 75 1 1 17 76 1 0 17 77 1 0 21 78 1 0 21 79 1 0 22 80 1 0 22 81 1 0 23 82 1 0 23 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 33102 1 0 34103 1 0 34104 1 0 34105 1 0 35106 1 0 35107 1 0 35108 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 48126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 M END