56347993 -OEChem-04252406453D 48 52 0 0 0 0 0 0 0999 V2000 0.1241 2.6827 -2.2104 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7383 1.0067 1.0068 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 2.6573 -0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 -1.0095 1.2925 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8704 -0.9450 -0.4738 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 1.7951 0.2061 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0223 2.6694 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6964 1.8655 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9005 1.7067 1.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8252 3.5023 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 2.1542 1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4239 -0.2800 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 2.3245 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 1.4664 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 -2.2265 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2292 -2.1614 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 0.2350 -1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2684 0.7940 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8877 -0.2030 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 -3.3442 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3217 -3.2682 -1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4159 0.6958 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6901 -1.3557 -0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 -4.4367 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 -4.4015 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1966 -0.4563 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 -1.4675 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 1.9874 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7696 3.3422 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5019 1.2556 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1827 2.5487 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 1.0997 2.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 2.5926 2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 4.1793 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0795 4.1293 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 2.9575 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1196 1.3101 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0414 -0.7268 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 2.6493 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -0.2978 -1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 -3.3687 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9753 -3.2506 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6932 1.4824 1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4242 -2.1516 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 -5.3297 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 -5.2662 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0947 -0.5640 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4637 -2.3542 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 38 1 0 0 0 0 5 12 2 0 0 0 0 5 16 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 56347993 > 0.8 > 1 109 40 49 67 87 20 54 112 110 117 58 24 115 81 111 3 35 52 23 116 75 89 98 113 11 100 71 45 66 8 70 37 83 22 44 79 59 27 48 91 21 10 12 62 72 31 46 97 95 99 15 74 69 76 64 106 73 14 102 86 2 32 56 90 101 77 26 7 19 6 94 55 39 105 84 82 42 47 5 34 13 33 43 9 36 78 80 53 85 61 96 28 107 30 17 50 88 57 108 51 38 16 114 103 63 92 65 29 18 4 60 68 25 41 93 104 > 36 1 -0.57 10 0.3 11 0.3 12 0.27 13 0.71 14 -0.24 15 -0.15 16 0.23 17 -0.15 18 -0.15 2 -0.82 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.66 38 0.27 39 0.27 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 0.03 8 0.37 9 0.37 > 4.4 > 10 1 1 acceptor 1 4 donor 1 6 cation 1 6 donor 4 2 4 5 12 cation 5 4 5 12 15 16 rings 5 6 14 17 18 19 rings 6 15 16 20 21 24 25 rings 6 18 19 22 23 26 27 rings 7 2 3 7 8 9 10 11 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 035BCD5900000001 > 62.8219 > 50.946 > 10483366 6 18266437911641574863 11014199 57 18120942964858174262 11370993 70 18268989774348859280 11552529 35 18201156641734945616 11720765 8 17338407401502341615 12156800 1 16481005802599308055 12422481 6 18121815814144947225 12553582 1 17905907115910143247 12633257 1 18202013092431452304 13004483 165 18334570291163407952 14081887 123 18342449374877491368 14114207 22 17680407971306338151 14251757 5 18265921132270197678 14363568 33 17333390999084588571 14659021 117 18265878332731006834 16728300 4 17751069224463727563 19026451 147 17475787028037920730 19930381 70 17258493349357957074 20578428 11 15078430050962389341 20764821 26 17691975860655408734 20775530 9 17977385267468062774 21344244 246 18049147875274057493 22113638 7 18408325505547991487 23559900 14 17328571234187737799 23728640 28 18409733954210305187 238918 7 18195811765067133454 3027735 51 18266445525927532847 3298306 158 17686901618365391044 35225 105 18126257810486821194 463206 1 17187845862003983310 5080951 261 17751611331410222584 5265222 85 18047779026104711772 5309563 4 17042612478876115842 602551 16 18410012092619795272 6287921 2 16830074111283676483 9795274 37 17471292232771435570 > 524.87 7.53 5.66 1.51 10.53 4.97 -0.01 -0.28 -1.26 -5.4 1.19 -0.28 -0.49 -0.41 > 1165.828 > 278.1 > 2 5 10 $$$$