44039214 -OEChem-04192408103D 51 53 0 0 0 0 0 0 0999 V2000 -5.9755 -0.3548 0.4781 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2141 -2.5626 -1.8134 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2114 3.1401 -1.2238 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2759 -0.6156 -2.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 -0.7171 2.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 -0.5628 1.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9473 1.1085 -0.9672 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -1.5615 -0.3412 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 -1.5502 0.5448 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6964 1.7139 0.9268 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 -0.8653 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7652 -1.9621 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9291 -1.7607 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8276 -0.8414 1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 -0.7891 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 -0.9702 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 -0.6891 -1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 -0.7410 1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 -1.8169 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 -0.6650 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9737 0.9734 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7970 -2.5341 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4434 2.0780 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 1.2630 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4153 2.5130 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 2.0018 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 2.8714 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 2.3604 -1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0261 2.7952 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 -0.6463 -3.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -0.6130 2.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5607 -2.6561 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6202 -1.6352 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 -0.9045 2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 -0.7558 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7419 -0.5857 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 -1.9125 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 0.7142 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5829 1.8802 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6437 -2.9253 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7624 1.7999 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 2.5758 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9811 1.6714 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 3.2081 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 2.2991 -2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 -0.5922 -4.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 0.2282 -3.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 -1.5896 -3.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.6079 2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6863 0.3315 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8091 -1.4827 1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 29 1 0 0 0 0 4 17 1 0 0 0 0 4 30 1 0 0 0 0 5 18 1 0 0 0 0 5 31 1 0 0 0 0 6 16 2 0 0 0 0 7 24 2 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 19 2 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 41 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 22 2 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 20 36 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 44039214 > 1.2 > 1 137 72 100 88 178 134 162 47 33 84 177 144 43 89 104 73 132 112 129 60 14 75 38 27 57 116 15 153 108 166 71 154 119 54 22 127 160 53 51 118 55 113 90 49 11 158 109 65 80 163 171 76 106 82 5 78 187 167 140 86 136 13 161 61 40 34 142 28 37 85 70 143 21 66 39 46 107 175 92 91 67 151 122 150 56 120 117 98 121 111 185 31 26 186 3 77 156 184 95 147 124 35 189 110 139 102 4 138 42 149 128 103 93 52 64 18 188 159 155 16 62 173 87 7 8 99 146 32 170 20 133 169 145 148 174 10 24 2 48 50 181 131 74 25 172 135 152 23 36 165 6 96 94 183 79 59 126 69 141 114 97 157 9 41 58 168 115 68 123 45 63 101 44 164 12 83 182 180 179 81 176 130 19 29 105 17 125 30 > 41 1 -0.46 10 -0.55 11 0.09 12 0.05 13 0.41 14 -0.15 15 -0.15 16 0.54 17 0.08 18 0.08 19 0.44 2 -0.08 20 -0.15 21 0.29 22 -0.11 23 0.12 24 0.57 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.19 30 0.28 31 0.28 34 0.15 35 0.15 36 0.15 37 0.37 4 -0.36 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.36 6 -0.57 7 -0.57 8 -0.49 9 -0.57 > 11 > 9 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 2 9 12 19 22 rings 6 11 14 15 17 18 20 rings 6 23 25 26 27 28 29 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 029FFC2E00000001 > 91.4489 > 45.673 > 10369192 42 17130975638124269880 1100329 8 18411139147588211993 11513181 2 17772474731259498799 12107698 1 18334012831127601299 12166972 35 17095518496619786498 12422481 6 18198886175819565960 13140716 1 18411134779627577593 13782708 43 17488748852858336038 13947920 75 18264510441761367990 14910302 57 18058735693571746798 14955137 171 18342190955290526283 15238133 3 18187367614460163451 15297060 5 17769123183626354341 17349148 13 17313383384131734538 17492 54 17896340067795073429 1813 80 18341613766967156822 18336668 15 18334849533036758193 20600515 1 18342455967093173158 20691752 17 17604142743884613365 20905425 154 17980204402290965565 21033648 29 17775571914245571035 23419403 2 17836322238024781332 23557571 272 18202290199568574366 23559900 14 17917444081494462150 3052486 1 18409732841972238734 469060 322 18186524271792854785 57527293 21 18059274557744204330 7471813 234 18195789989466683902 > 599.97 11.89 3.44 2.28 2.25 1.95 -0.99 -5.1 4.57 -2.2 -1.06 3.37 -0.5 -0.72 > 1255.568 > 343.8 > 2 5 10 $$$$