HMDB0096921 RDKit 3D TG(13:0/i-13:0/8:0) 113112 0 0 0 0 0 0 0 0999 V2000 5.3443 -2.8289 1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2211 -2.7059 2.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9075 -3.0295 3.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 -2.2309 3.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.3278 1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 -3.7136 1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 -4.1168 2.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 -5.5083 1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9982 -5.9358 2.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2397 -5.1316 2.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9573 -5.1042 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2213 -4.2926 1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9055 -2.9029 1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 -2.4709 1.6228 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 -2.0066 2.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5337 -0.6711 2.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3475 0.2003 1.5025 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9148 1.5874 2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5931 1.4590 2.5838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9356 2.5706 3.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5386 3.6634 3.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 2.5555 3.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 2.6236 2.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 1.4431 1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3952 1.5116 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8088 1.5190 1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7999 1.5869 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2219 1.5897 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3709 -0.1270 0.5696 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6897 -0.1221 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8594 0.1697 -1.1136 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7086 -0.4449 -1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3913 -0.3391 -3.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4711 -0.6248 -4.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3031 0.3192 -4.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 1.7522 -4.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4886 2.6111 -4.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 4.0880 -4.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3737 4.8920 -5.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2226 6.3428 -5.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4738 7.1742 -4.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 6.9221 -3.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3376 8.6364 -4.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6621 -3.5599 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3806 -3.2184 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3077 -1.8101 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 -3.3847 3.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5507 -1.6801 3.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0610 -2.8311 4.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 -4.1353 3.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0077 -1.1337 3.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 -2.3484 3.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 -1.8946 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2873 -1.7036 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.7038 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 -4.4222 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2224 -3.3597 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9578 -4.0855 3.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 -6.1819 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 -5.5551 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 -7.0178 2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 -5.9233 3.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -4.1067 3.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9441 -5.5658 3.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -6.1142 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2861 -4.5006 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8428 -4.7955 2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7128 -4.3121 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4130 -0.2729 3.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6689 -0.5349 3.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3061 0.4006 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6131 1.7783 2.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0050 2.3649 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4377 3.4111 4.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4258 1.6198 4.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4783 2.5985 3.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 3.5529 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 0.4878 2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 1.4123 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 2.3968 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 0.6193 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 0.7063 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 2.4834 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 0.7215 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6286 2.5094 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 1.7464 -0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4909 0.5892 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4097 2.3654 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8448 0.2110 -1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3512 -1.4782 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1682 -1.1439 -3.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9432 0.6136 -3.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 -1.6532 -4.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9987 -0.6882 -5.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 0.2892 -3.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 0.0390 -5.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2537 1.8236 -5.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 2.1312 -3.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 2.3253 -5.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 2.5347 -3.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5565 4.3945 -4.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 4.1437 -5.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5003 -5.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1069 4.6106 -4.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 6.7520 -5.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2283 6.4679 -6.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 7.1757 -3.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1118 6.4032 -2.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4114 7.9222 -3.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 6.4668 -4.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 8.8475 -4.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 9.3219 -4.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 8.6036 -5.7539 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 2 0 13 15 1 0 15 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 17 29 1 0 29 30 1 0 30 31 2 0 30 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 41 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 16 69 1 0 16 70 1 0 17 71 1 6 18 72 1 0 18 73 1 0 22 74 1 0 22 75 1 0 23 76 1 0 23 77 1 0 24 78 1 0 24 79 1 0 25 80 1 0 25 81 1 0 26 82 1 0 26 83 1 0 27 84 1 0 27 85 1 0 28 86 1 0 28 87 1 0 28 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 42108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 43113 1 0 M END