55393903 -OEChem-04272400563D 50 53 0 0 0 0 0 0 0999 V2000 4.6940 -1.8392 -1.1338 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5545 -3.3687 -0.0899 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8041 -2.5406 -1.9487 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 2.6612 -2.9334 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7447 0.4453 -1.6102 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 -0.6435 1.4676 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 -1.4007 0.3666 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4107 0.0056 0.2056 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6198 -0.7247 -1.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6675 0.2624 -2.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 1.6604 -1.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 -0.8274 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2249 1.5000 -2.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5744 2.8652 -1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7327 -1.2748 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2915 -1.6658 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 -0.4673 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4449 -1.3621 2.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4269 -0.5547 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7920 -1.0021 2.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 -0.4105 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 0.8075 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 0.9739 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8105 1.8268 2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 -1.1288 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4165 2.1800 1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4716 3.0219 2.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 3.1984 1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 -2.1978 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 -1.6591 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3289 -0.7019 -2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 0.0944 -3.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 -0.6079 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 1.8525 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0116 1.5593 -2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 1.3897 -3.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 1.6509 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 3.0605 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 3.7608 -2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 -2.5872 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9394 -1.9443 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2238 -0.1161 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9626 -1.7086 2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 -0.2991 2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4757 -0.2741 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3466 -1.0698 3.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 1.7277 2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4376 2.3433 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9716 3.8128 2.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 4.1287 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 6 44 1 0 0 0 0 7 21 2 0 0 0 0 7 25 1 0 0 0 0 8 23 1 0 0 0 0 8 25 2 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 55393903 > 0.8 > 2 61 74 93 36 118 6 41 76 126 117 44 102 25 7 103 130 33 121 59 111 120 66 127 87 75 39 110 47 115 71 83 52 122 124 4 1 94 128 80 5 96 131 53 129 106 78 46 125 101 51 70 81 79 91 9 98 19 65 84 134 27 97 37 3 43 28 105 29 60 114 132 113 57 62 40 45 69 68 31 88 17 64 22 54 24 38 123 67 12 18 42 109 26 21 49 77 108 95 100 133 112 119 10 99 72 116 73 50 90 104 56 14 20 16 82 86 34 107 13 63 58 32 89 92 48 11 35 85 8 15 55 30 23 > 37 1 -0.34 10 0.27 11 0.27 12 -0.14 13 0.28 14 0.28 15 -0.14 16 0.51 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 0.41 23 0.31 24 -0.15 25 0.48 26 -0.15 27 -0.15 28 -0.15 29 1.16 3 -0.34 4 -0.56 42 0.15 43 0.15 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 6 -0.87 7 -0.62 8 -0.62 9 0.41 > 7.2 > 9 1 4 acceptor 1 5 cation 1 6 donor 3 6 7 21 cation 3 7 8 25 cation 6 12 15 17 18 19 20 rings 6 22 23 24 26 27 28 rings 6 4 5 10 11 13 14 rings 6 7 8 21 22 23 25 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 034D3E6F00000002 > 80.2351 > 45.853 > 10165383 225 18196094567462921520 10369192 42 18121778598106458240 12156800 1 17409134276521345397 12160290 23 17242704564763535103 12293681 4 17767400188997847464 12422481 6 16812329582444479096 12553582 1 17845655837841138870 13583140 156 17844533416831140131 13726171 33 16732988600261226277 15324884 4 18187362177379940819 15420108 30 17179133310158223197 15840311 113 18342177770548237593 17980427 26 17130412709160771856 19319366 153 17129859684443865169 20465049 17 17550646839107423349 20511986 3 16343694474048710848 21033648 29 18335132133832633417 21304303 282 16826974584158245762 21860390 5 17631467798204877728 23419403 2 18411413991193374664 23536364 44 17977952285077611182 23557571 272 17676759920499912933 23559900 14 16372106846885765059 238 59 17695015142437284124 27425 322 17054723522579011825 3052486 1 16950550056849538741 3797600 57 15140963980148948803 392239 28 15504319682122431049 513202 73 16984080626533911262 621550 5 18263096451879137291 6287921 2 18191870230640204277 6823239 73 17604155908053938079 > 549.19 8.68 3.48 3.1 5.43 0.55 1.17 -3.51 -3.11 -4.16 0.71 0.65 2.02 4 > 1194.919 > 300.4 > 2 5 10 $$$$