HMDB0061560 RDKit 3D PS(DiMe(11,3)/MonoMe(9,5)) 135136 0 0 0 0 0 0 0 0999 V2000 -4.2031 -2.8893 7.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0516 -2.8475 5.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2625 -4.2642 5.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1275 -4.2922 3.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7695 -3.8349 3.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6673 -4.6897 3.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1606 -5.7937 3.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 -6.2688 4.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6429 -7.4749 3.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1153 -5.4500 5.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -5.5149 6.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0684 -4.8256 6.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 -5.3678 5.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 -4.5552 5.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0727 -4.9922 3.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4732 -4.9354 2.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9867 -3.5791 2.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 -3.5691 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 -2.2034 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -1.2982 1.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 -1.8640 -0.7192 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 -0.5332 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -0.7254 -1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1866 -1.5395 -2.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 -1.9417 -2.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0507 -1.5482 -2.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 -2.8046 -3.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5749 -2.2473 -5.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0605 -1.1529 -5.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4563 0.1665 -5.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7692 0.1656 -4.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1947 1.4556 -4.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 1.9753 -3.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 3.2869 -2.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 3.7624 -1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2061 5.0604 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 5.4290 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 6.3370 0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 6.3677 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 7.2537 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9787 6.6209 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1044 6.1776 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 5.4046 2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4567 5.0178 3.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0621 4.8000 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 3.6997 1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 0.0244 -2.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 1.3182 -2.4588 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9315 1.8537 -3.8334 P 0 0 0 0 0 5 0 0 0 0 0 0 3.8396 0.7387 -4.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9799 3.1377 -3.4029 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 2.2985 -5.0842 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 3.6594 -5.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 3.9972 -6.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 3.2795 -7.7191 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 5.4532 -6.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 6.2920 -5.8661 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2074 5.9247 -8.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0517 -4.5225 5.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3571 -3.4111 7.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2814 -1.8852 7.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1112 -3.4717 7.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0690 -2.4519 5.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8236 -2.1650 5.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3146 -4.5779 5.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 -4.9685 5.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3700 -5.3098 3.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9069 -3.5980 3.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7514 -3.8793 2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 -2.7696 3.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 -6.2513 2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5048 -7.2589 3.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 -7.9071 4.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 -8.1911 3.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 -6.6042 6.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 -5.1277 7.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8231 -3.7478 6.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6573 -4.8645 7.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 -6.4221 5.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3662 -5.2445 4.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 -4.7167 5.9949 H 0 0 0 0 0 0 0 0 0 0 0 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41 42 1 0 39 43 2 0 43 44 1 0 43 45 1 0 45 46 1 0 22 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 56 57 2 0 56 58 1 0 10 59 1 0 59 6 1 0 45 37 2 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 7 71 1 0 9 72 1 0 9 73 1 0 9 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 22 91 1 0 23 92 1 0 23 93 1 0 27 94 1 0 27 95 1 0 28 96 1 0 28 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 30101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 33106 1 0 33107 1 0 34108 1 0 34109 1 0 35110 1 0 35111 1 0 36112 1 0 36113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 42120 1 0 44121 1 0 44122 1 0 44123 1 0 46124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 51129 1 0 53130 1 0 53131 1 0 54132 1 0 55133 1 0 55134 1 0 58135 1 0 M END