15996413 -OEChem-05032421343D 56 59 0 0 0 0 0 0 0999 V2000 -2.1515 1.0438 -1.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7662 0.5567 -2.3806 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4596 2.5176 -0.2647 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0922 2.0017 -0.1966 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 -1.6328 -1.7271 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 -0.6703 0.8620 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6871 -2.6839 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4701 -1.3997 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 -2.3776 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1984 -0.2940 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 -1.4675 1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1492 0.8659 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 -0.3449 1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7424 1.9384 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2586 2.0197 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0773 2.8382 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 2.4601 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 1.6036 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 0.1703 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5173 3.8140 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7023 2.0846 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 -2.5333 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9081 -2.0371 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 -0.2754 -1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 4.2948 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 3.4301 1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 -3.8995 -0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5665 -2.9354 1.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 -4.7847 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 -4.3035 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1647 -3.2296 0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 -3.3395 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 -1.0392 -1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5386 -1.6459 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 -3.3078 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -1.8919 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3411 -2.0550 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 -1.0503 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2077 1.3160 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1634 0.5148 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 0.4605 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4735 2.7537 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7228 1.5308 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 3.3336 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 3.6440 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3051 3.2744 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 1.0175 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6966 4.5253 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5610 1.4204 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 -1.9931 -2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 5.3424 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 3.8046 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2585 -4.2813 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 -2.5750 2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 -5.8488 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 -4.9932 2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 24 2 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 44 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 47 1 0 0 0 0 5 22 1 0 0 0 0 5 24 1 0 0 0 0 5 50 1 0 0 0 0 6 19 2 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 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 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 28 2 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 15996413 > 1 > 1 136 148 109 10 19 120 125 88 67 44 55 138 79 8 139 57 71 47 100 130 70 6 20 141 66 56 11 63 128 145 76 115 48 21 116 86 123 89 61 31 62 23 127 64 97 38 58 41 137 132 106 99 42 143 69 14 114 112 105 108 103 140 43 126 50 113 52 15 33 39 26 142 73 146 90 65 75 18 92 102 144 17 87 118 85 9 83 13 22 94 77 104 93 129 45 96 95 12 134 131 59 91 37 101 46 35 2 82 27 40 34 32 121 54 98 29 124 147 78 24 25 3 84 80 117 74 49 68 16 133 36 107 122 30 72 60 110 135 5 119 51 4 111 53 7 81 28 > 40 1 -0.57 10 -0.28 11 0.14 12 0.14 13 -0.29 14 0.3 15 0.57 16 0.43 17 0.1 18 0.09 19 0.36 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 0.18 24 0.63 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.73 30 -0.15 4 -0.87 41 0.15 44 0.37 47 0.4 48 0.15 49 0.15 5 -0.55 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.63 8 0.14 > 8.8 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 donor 1 6 acceptor 6 17 18 20 21 25 26 rings 6 22 23 27 28 29 30 rings 6 5 6 19 22 23 24 rings 6 7 8 9 10 11 13 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 00F415FD00000001 > 71.445 > 55.853 > 10074138 170 17333057211917682464 1100329 8 17473825022404814689 11370993 70 18053383489736492473 114674 6 18410018749049100800 12156800 1 15816994547000909955 12788726 201 17475245595775050982 13122387 1 17471012476018753595 13140716 1 18338785814745077368 1361 2 18123465253417548151 138480 1 18267018345451874194 17921350 177 18201726098105222895 19930381 70 18409162217234097251 20764821 26 18337100263150112653 20775438 99 18122308416950820647 21133410 32 16738951234871453002 21133410 62 17543033108012128335 23559900 14 18340482279471236457 238918 7 18125159583259981856 4403749 210 17977361043948232248 463206 1 18048322145666723235 6433294 58 18337670819669956745 66674814 147 17330532750431865247 > 585.72 8.7 6.87 1.47 9.79 3.4 -0.35 -4.48 0.23 -5.68 1.23 -0.77 0.54 1.59 > 1259.196 > 317.8 > 2 5 10 $$$$