HMDB0094626 RDKit 3D DG(a-25:0/20:0/0:0) 147146 0 0 0 0 0 0 0 0999 V2000 -13.1397 -3.5246 2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5954 -2.1577 2.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8386 -1.7508 1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2777 -0.3510 2.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4994 0.0702 1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4177 0.0821 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5210 0.9578 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0557 0.8907 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3718 1.8601 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6855 1.5497 -2.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3848 0.2292 -3.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0214 -0.2749 -3.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1834 -0.4731 -2.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8300 -1.0532 -2.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8870 -1.2792 -1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5623 -0.0069 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9680 1.0359 -1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6226 2.3194 -1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5912 2.3347 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2252 1.9186 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0552 1.4247 -1.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1165 2.0566 0.2498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 1.6887 -0.1689 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9567 2.8531 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7428 3.7422 0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3263 0.5770 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0675 0.1266 0.3931 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1572 0.6374 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 1.7267 1.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -0.0635 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 0.8181 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 0.2457 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 -1.1013 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0847 -1.0457 2.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 -0.2838 3.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4674 -0.7031 3.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3662 -0.8163 2.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6857 0.3881 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2753 1.4469 2.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6243 2.6863 1.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6747 2.4953 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9945 2.0609 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0860 1.8847 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8844 0.8578 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7026 -0.5383 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8872 -0.9475 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1240 -0.9199 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2757 -1.3284 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5420 -1.3132 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5767 -2.2375 -1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3725 -3.6895 -1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0016 -2.1587 -2.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0989 -3.0725 -3.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8748 -4.0545 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9085 -4.1138 3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1874 -3.4872 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7853 -2.1213 3.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7645 -1.4493 2.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6054 -1.8103 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6361 -2.4690 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5389 -0.4535 3.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4675 0.3373 2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3111 -0.6715 1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7913 1.0747 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4689 0.1624 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1531 -0.9932 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8024 0.8815 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8571 2.0383 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5974 -0.0917 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7728 1.3834 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9130 2.8559 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3657 2.0438 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7369 1.8870 -3.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0816 2.3012 -3.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8091 0.2342 -4.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0206 -0.5902 -2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9905 -1.2208 -4.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4524 0.4517 -4.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7159 -1.1620 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9908 0.4453 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4396 -0.4452 -3.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0853 -2.0557 -3.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4255 -1.9268 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0206 -1.8318 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7881 -0.2606 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4511 0.3395 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7177 1.2800 -2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1043 0.6332 -2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3001 3.0264 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5340 2.8173 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8593 1.7362 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4783 3.3733 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 1.2281 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9944 2.5180 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4262 3.3853 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2676 3.5888 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 0.7657 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 -0.3069 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3757 -1.0466 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 -0.0941 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 1.7767 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4305 1.0042 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8562 0.0367 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7065 0.9715 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 -1.7376 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0048 -1.5509 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0455 -0.7340 2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 -2.1207 2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6893 -0.2391 4.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 0.8219 2.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5236 -1.7055 3.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9651 0.0249 4.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3798 -1.1661 2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0885 -1.7028 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5129 0.0791 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9200 0.8169 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1647 1.0091 2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4898 1.7200 3.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7268 3.0995 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9720 3.5066 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7589 3.4633 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2890 1.7595 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3202 2.8851 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8517 1.1795 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1872 2.8775 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0714 1.7394 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7027 0.9091 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9422 1.1018 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6375 -1.2197 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7472 -0.6036 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7121 -1.9826 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0804 -0.3032 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3588 0.0660 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9581 -1.5973 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0816 -2.2548 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3571 -0.5090 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4377 -1.4375 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6620 -0.2746 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8346 -1.9234 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9056 -4.2865 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8159 -3.7802 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3747 -4.1623 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6698 -2.5128 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2783 -1.1094 -2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2192 -3.7413 -3.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2114 -2.4643 -4.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9876 -3.7359 -3.1981 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 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 17 87 1 0 17 88 1 0 18 89 1 0 18 90 1 0 19 91 1 0 19 92 1 0 23 93 1 6 24 94 1 0 24 95 1 0 25 96 1 0 26 97 1 0 26 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 36111 1 0 36112 1 0 37113 1 0 37114 1 0 38115 1 0 38116 1 0 39117 1 0 39118 1 0 40119 1 0 40120 1 0 41121 1 0 41122 1 0 42123 1 0 42124 1 0 43125 1 0 43126 1 0 44127 1 0 44128 1 0 45129 1 0 45130 1 0 46131 1 0 46132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 51140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 53147 1 0 M END