HMDB0099313 RDKit 3D TG(i-14:0/12:0/a-13:0)[rac] 128127 0 0 0 0 0 0 0 0999 V2000 -1.4456 -2.7840 -1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -2.2522 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7973 -2.1157 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 -1.2170 -2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 -1.1389 -3.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 -0.7453 -3.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2210 0.6423 -3.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 0.9639 -4.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 0.0899 -3.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 0.5013 -4.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8199 1.9224 -4.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1007 2.2255 -2.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 3.4171 -2.3838 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 1.2321 -1.8729 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 1.5191 -0.5553 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4343 1.1618 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 1.5158 1.6802 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 1.3989 2.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0592 0.9658 2.6425 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 1.7696 4.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 1.7441 5.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5184 2.7794 4.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6715 2.8229 5.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6482 3.9145 5.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 3.9654 6.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7684 5.0748 6.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3528 4.8813 4.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1191 3.6030 4.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6511 3.5002 3.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4370 2.2008 3.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9623 2.0686 1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5796 1.0135 3.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8723 1.0320 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9871 1.5349 -0.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3244 1.2118 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6603 0.4057 -2.6367 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5102 1.8423 -2.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1624 1.2252 -3.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9007 -0.0074 -3.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4970 -1.3506 -3.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4423 -2.0192 -4.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2765 -3.4790 -3.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9424 -3.7602 -2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 -3.1725 -1.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 -3.6013 -2.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 -2.9480 -2.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3055 -5.1108 -2.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1978 -5.6783 -1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 -2.0447 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0102 -3.2341 -2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 -3.6340 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3398 -2.9412 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9977 -1.2800 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4212 -1.9242 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1723 -3.1913 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4757 -1.3532 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 -0.1461 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2460 -2.1119 -4.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7306 -0.4167 -3.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8644 -1.4463 -3.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 -0.6013 -5.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 1.4194 -3.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 0.7242 -2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 0.8940 -5.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 2.0468 -3.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 -0.9930 -4.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 0.1284 -2.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -0.1686 -4.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2837 0.3086 -5.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 2.1270 -4.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 2.6308 -4.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 2.6677 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 1.7473 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 0.0724 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 1.1291 4.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 2.8080 4.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 1.8285 6.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0151 0.7445 5.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 2.6251 3.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 3.7911 4.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1629 1.8362 5.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 3.0214 6.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 4.9004 5.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0525 3.7407 4.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 4.2456 7.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 3.0009 6.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 6.0460 6.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5989 5.0850 6.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0612 5.7292 4.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6093 4.9468 3.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4855 2.7321 4.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0145 3.5810 5.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3091 4.3393 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7956 3.4007 2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2634 2.2284 3.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7903 2.8021 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3346 1.0236 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1189 2.2644 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9612 0.0718 2.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5155 0.8275 4.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5498 1.2228 3.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0100 1.2775 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9302 -0.0943 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1064 2.8512 -2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2315 2.1925 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7909 2.0638 -4.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3331 1.1537 -4.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8689 0.2312 -3.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4537 -0.0905 -4.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1991 -1.5228 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4068 -2.0361 -3.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 -1.5690 -4.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7252 -1.9463 -5.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5588 -3.9517 -4.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3033 -3.9368 -4.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7885 -3.3933 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 -4.8800 -2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 -3.5086 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -2.0861 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5101 -3.2798 -3.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 -3.6837 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 -2.4964 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9186 -2.1084 -2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3662 -5.3939 -3.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1741 -5.5644 -3.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 -4.8097 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 -6.2510 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3300 -6.3442 -1.2552 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 2 0 18 20 1 0 20 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 30 32 1 0 15 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 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 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 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 15 72 1 6 16 73 1 0 16 74 1 0 20 75 1 0 20 76 1 0 21 77 1 0 21 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 29 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 46121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 M END