60187142 -OEChem-05072412523D 66 71 0 1 0 0 0 0 0999 V2000 2.2429 3.0565 -1.9130 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 3.7636 2.7909 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.6097 1.5971 2.6032 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 3.6475 -2.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 3.0995 -2.3895 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9626 -4.7852 -0.9631 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 0.6310 -2.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1298 -3.9492 2.0572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 1.4514 -1.5162 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 -1.1593 -1.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5872 -3.4363 0.3302 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8432 -1.0005 -0.5314 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 -0.3324 -1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5631 1.0043 -0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7095 0.3083 -2.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6727 -0.6361 -2.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9871 -1.5572 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 -2.4782 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4258 -2.4594 -0.8599 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1996 -1.9437 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -3.1375 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 -3.6349 -1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9141 -0.4213 -1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 -1.4280 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2092 3.7989 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8786 -3.8335 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 -2.1149 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1674 -3.3004 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 4.7017 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1936 3.4820 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8059 -0.3368 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1669 4.0679 1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 5.2874 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1558 4.9706 2.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8950 1.0550 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6641 -1.0752 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7475 -5.1587 2.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8424 1.7083 1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6116 -0.4221 1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7007 0.9698 1.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6711 0.9398 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2772 1.6668 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 0.6593 -3.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6398 -0.2524 -2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 0.2568 -2.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4777 -1.4044 -3.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 -2.5165 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 -4.2410 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 -3.8352 -2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 -3.4481 -2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7821 -0.5006 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 -4.7481 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4866 -1.7086 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8273 -2.0099 -0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 -5.5188 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4179 4.9642 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9856 2.7782 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 5.9896 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 5.4263 3.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2399 1.6831 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6050 -2.1602 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6335 -5.5405 3.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 -5.9265 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9839 -4.9810 3.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9089 2.7922 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2798 -0.9965 2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 32 1 0 0 0 0 3 40 1 0 0 0 0 6 22 1 0 0 0 0 6 55 1 0 0 0 0 7 23 2 0 0 0 0 8 28 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 11 48 1 0 0 0 0 12 23 1 0 0 0 0 12 31 1 0 0 0 0 12 54 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 29 33 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 38 1 0 0 0 0 35 60 1 0 0 0 0 36 39 2 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 40 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 M END > 60187142 > 1 > 1 77 35 79 97 107 108 48 49 95 65 50 37 68 86 6 57 82 75 62 55 12 34 74 100 15 17 98 36 38 102 22 76 63 109 83 19 8 85 67 26 80 47 103 99 45 61 89 23 73 44 28 40 71 93 60 58 31 53 101 91 72 66 41 43 94 27 46 64 51 92 32 33 20 42 3 87 90 56 4 106 81 88 24 54 105 14 96 104 10 18 5 11 16 21 7 39 69 78 25 9 70 2 84 30 29 52 13 59 > 53 1 1.45 10 -0.66 11 0.03 12 -0.55 13 0.16 14 0.31 15 0.31 16 0.3 17 -0.16 18 -0.33 19 0.48 2 -0.19 21 -0.15 22 0.28 23 0.69 24 -0.15 25 -0.01 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.19 30 -0.15 31 0.12 32 0.19 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 38 -0.15 39 -0.15 4 -0.65 40 0.19 48 0.27 5 -0.65 51 0.15 52 0.15 53 0.15 54 0.37 55 0.4 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.68 60 0.15 61 0.15 65 0.15 66 0.15 7 -0.57 8 -0.36 9 -0.75 > 8.2 > 15 1 11 cation 1 11 donor 1 12 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 4 9 13 14 15 rings 5 11 17 18 20 21 rings 6 10 13 16 17 18 19 rings 6 20 21 24 26 27 28 rings 6 25 29 30 32 33 34 rings 6 31 35 36 38 39 40 rings > 40 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396620600000001 > 102.1585 > 76.326 > 10439779 11 18198071287595702137 11028528 32 17979911932255914645 11070050 100 18192159402098212565 11331351 85 18124597474893914486 12788726 201 18194958540429390302 13008946 282 18413107265229306417 14739800 52 18057040427003533271 14955137 171 18265343815071351223 15347590 135 17822845365690969074 15475509 84 18121217580460604036 16096371 109 18263076794462878073 16989378 47 11098121245849309593 21591340 35 18269563904028662728 21796203 349 18189910728963040739 3552219 110 18117849807190193110 376196 1 17700429249050678460 44802255 64 13037177166706028874 4616759 239 17032719679562346650 508180 173 18125753242303240756 5252454 2 18265062512304445109 6703917 75 17393915141427770772 79837 15 17398941065324086250 > 763.21 12.77 8.81 2.94 26.5 4.9 -0.05 -2.21 -12.52 -14.5 -4.74 -0.9 1.07 -4.01 > 1668.097 > 420.4 > 2 5 10 $$$$