60584189 -OEChem-04252411213D 54 56 0 0 0 0 0 0 0999 V2000 -0.9055 0.6585 -2.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2047 -0.8370 -1.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5448 2.9802 1.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6671 1.3728 0.4437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 -0.6751 -0.4616 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2042 -2.5597 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7973 -3.0584 1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 -3.8022 0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 -4.4769 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 -1.2344 0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6937 -1.0450 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 0.1660 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 -0.0505 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 0.4778 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 1.0371 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2962 -0.2138 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0406 1.5909 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 -0.3349 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1726 -0.0345 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 1.8913 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9985 1.9617 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 0.7106 1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 1.0785 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5881 1.7982 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8844 -1.9540 -1.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 3.7578 1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 0.7950 1.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2335 -2.6222 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 -2.9106 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 -2.6962 2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7894 -3.6670 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5503 -4.2798 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 -5.0178 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1606 -5.1218 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6864 -1.3314 1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 -0.5551 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9271 -2.0529 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7422 -1.0993 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6119 1.1761 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0403 -1.0604 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 2.1840 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 -1.1793 -1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2729 2.8081 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6976 0.5824 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3210 2.5176 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 -2.4821 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4807 -1.6374 -2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 -2.6629 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 4.5816 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 3.1813 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9358 4.2098 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1235 1.1205 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0827 -0.2977 1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4639 1.1328 2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 21 1 0 0 0 0 15 39 1 0 0 0 0 16 22 2 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 60584189 > 1 > 2 133 34 74 79 7 122 67 68 140 17 151 98 115 93 131 147 121 57 56 59 145 46 53 103 88 149 69 119 139 77 31 55 143 45 35 96 10 40 66 128 64 138 118 146 6 84 73 90 91 132 29 32 49 11 85 13 129 44 86 62 18 102 110 100 71 104 70 60 3 108 83 16 142 134 8 15 12 27 136 106 33 124 135 137 141 111 114 61 125 148 51 107 54 36 94 120 112 25 47 113 105 58 26 5 130 19 80 21 75 95 23 39 82 97 1 14 37 38 109 4 42 72 89 76 127 144 117 101 50 150 30 20 22 43 92 123 24 81 99 52 28 116 48 126 63 9 65 41 87 78 > 30 1 -0.57 10 0.3 11 0.44 12 0.54 13 -0.14 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.28 26 0.28 27 0.28 3 -0.36 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.66 > 9.8 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 6 7 8 9 rings 6 13 15 16 21 22 24 rings 6 14 17 18 19 20 23 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 039C70FD00000002 > 112.6534 > 35.532 > 10064457 181 18261399995832310635 10906281 52 18271248330679253696 11578080 2 17903386984052177764 12160290 23 17389662209209103283 12422481 6 17532353301876873530 12633257 1 18191287459718537568 12788726 201 18125736603906092494 13544592 145 18409740547259729518 13583140 156 18059016219249454087 13692114 37 18188217610765290907 13726171 33 17900566741581211876 14178342 30 17828760982364569842 14466204 15 18337101285495247913 14790565 3 18041859362247467141 14955137 171 18047180848250013762 15238133 3 18340770433549697992 15420108 30 18335689525803500171 17913733 40 18336560326375366523 17980427 26 18267845277011838957 20832881 197 18268720411216963574 21033648 29 18336266825094951377 21120745 212 16825030638420631070 22956985 138 16807279212305672427 23559900 14 18272378581239624804 392239 28 18268722774055333011 465052 167 15936987322353125681 5265222 85 17897473724914123670 5385378 56 18190465965676587233 59755656 215 18113907040097379927 633830 44 18413385436795222517 7226269 152 18271802441036105400 79837 15 18115311206250330859 81228 2 17464818261252334643 9981440 41 17340949462967851392 > 527.19 10.45 4.37 1.81 6.8 3.54 -0.27 -6.7 0.87 -1.57 2.95 -0.84 0.08 1.69 > 1115.347 > 297.5 > 2 5 10 $$$$