HMDB0110008 RDKit 3D TG(i-19:0/14:0/16:0) 158157 0 0 0 0 0 0 0 0999 V2000 3.1142 -4.8541 -1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 -5.9572 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 -6.4568 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 -7.5716 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 -7.2678 2.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 -6.1407 2.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 -5.8828 4.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0229 -4.8019 4.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5662 -4.7011 6.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9287 -3.7472 7.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 -2.3215 6.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 -1.3991 7.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0187 -1.6008 7.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 -1.2038 6.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 0.2918 6.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 0.6965 5.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3482 -0.1117 4.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1058 2.0535 5.3011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 2.5740 4.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4579 2.3337 2.9539 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0589 2.8622 2.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8282 4.1937 2.8344 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 5.2935 2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 5.1130 1.3513 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 6.6917 2.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 6.7610 3.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 5.9460 2.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 6.3608 1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9997 5.2161 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 5.3277 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 4.0273 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4897 2.9071 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 1.5108 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8261 0.6421 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 -0.8135 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5715 -1.3790 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 -2.8607 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8785 -3.3844 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 -2.7788 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 -3.3157 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3624 -2.6811 -1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 -2.9454 0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3367 2.8388 1.9484 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8641 1.9984 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 0.7744 1.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7794 2.4122 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9292 2.8827 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0075 1.8070 -1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1991 2.3323 -2.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 1.3002 -3.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4751 1.9477 -4.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4443 1.0393 -5.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2482 1.7998 -6.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 0.9483 -7.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 1.7227 -8.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 2.1465 -9.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 0.9550 -9.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 1.4544 -10.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 -4.9149 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9145 -5.0610 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 -3.8408 -1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7886 -6.7900 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5679 -5.5257 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 -5.6136 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 -6.7295 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -7.8804 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 -8.4267 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 -8.1593 2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 -6.8857 2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 -6.3388 2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 -5.2395 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 -6.8201 4.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -5.6264 3.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 -5.0991 4.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 -3.8355 4.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6606 -5.7376 6.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 -4.4037 6.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1576 -4.0559 7.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -3.8818 8.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5255 -2.2351 5.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1039 -2.0909 6.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 -1.6071 8.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 -0.3848 7.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 -1.0417 8.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 -2.6670 8.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -1.8016 5.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9793 -1.4147 7.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1512 0.7673 7.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 0.6092 6.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1273 3.6502 4.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9377 2.0166 4.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3851 1.2466 2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 2.3473 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 2.3781 3.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6197 7.1861 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 7.2245 2.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 7.8134 3.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 6.4237 4.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 6.1788 3.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 4.8536 2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 7.2908 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 6.4907 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4994 4.2947 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7852 5.3651 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 6.1213 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 5.4096 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1421 3.9470 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0285 4.0913 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7265 3.0606 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 2.8118 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 1.3185 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 1.4720 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 1.0930 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 0.8907 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -1.2267 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -1.1079 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2036 -0.8115 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 -1.1549 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 -3.2066 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 -3.2833 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8902 -4.4719 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 -3.1930 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 -3.0515 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 -1.6710 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3317 -4.4066 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 -2.2670 -2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 -1.8959 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1372 -3.4305 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7164 -3.0628 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0834 -3.5819 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3591 -1.8611 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3695 3.2708 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4243 1.5484 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5740 3.2458 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 3.7301 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3029 1.5649 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5660 0.9209 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6349 3.2276 -2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8138 2.6772 -3.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7395 0.4123 -3.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5463 0.9797 -2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 2.8248 -4.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2012 2.3325 -5.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9329 0.1519 -5.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 0.6628 -4.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 2.0372 -7.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 2.7172 -5.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 0.0117 -7.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 0.6588 -6.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4434 2.6191 -7.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7764 1.1089 -8.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 2.8126 -8.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5109 2.7192 -9.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2376 0.3562 -9.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 0.3298 -10.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1356 1.8378 -11.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3565 2.2218 -10.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3002 0.5902 -11.2599 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 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 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 40 42 1 0 20 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 19 90 1 0 19 91 1 0 20 92 1 6 21 93 1 0 21 94 1 0 25 95 1 0 25 96 1 0 26 97 1 0 26 98 1 0 27 99 1 0 27100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 39123 1 0 39124 1 0 40125 1 0 41126 1 0 41127 1 0 41128 1 0 42129 1 0 42130 1 0 42131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END