49790199 -OEChem-04172421063D 45 48 0 1 0 0 0 0 0999 V2000 -7.7600 -1.9336 -0.4227 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1421 3.1411 0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3549 2.2673 -0.8498 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3488 -4.6425 -1.0569 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0221 3.8691 -0.6562 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5227 0.5687 0.7699 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 0.8325 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6009 1.9684 0.7143 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5857 1.6173 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 2.9057 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 1.2484 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9238 1.6326 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -0.0900 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 2.2095 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 3.4868 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 -1.1804 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3514 -0.2911 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 -2.4720 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7731 -0.0293 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7929 -1.5827 1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 -2.6733 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6839 -3.6096 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2278 -1.0976 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5512 0.4499 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4606 -1.6868 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7840 -0.1391 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 -3.5619 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2387 -1.2075 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5767 0.3160 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1166 0.1092 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 2.2454 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 1.9874 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 4.2569 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 -1.0172 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0222 0.1615 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7878 0.5444 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5620 -1.7397 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 -3.6727 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6311 -1.4806 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2660 1.2716 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8023 -2.5184 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3807 0.2439 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 -3.1555 -2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6215 -2.9576 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8323 -4.5761 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 12 2 0 0 0 0 4 22 2 0 0 0 0 5 10 2 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 28 2 0 0 0 0 25 41 1 0 0 0 0 26 28 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 49790199 > 0.8 > 1 62 111 40 67 43 74 71 53 84 91 24 60 112 110 68 23 46 51 89 42 2 59 115 26 72 101 50 80 37 86 104 106 102 70 19 92 8 45 66 61 81 95 107 100 55 64 103 73 109 7 52 98 38 82 41 47 69 108 90 39 113 114 35 15 49 11 57 9 65 87 96 20 93 31 4 21 48 76 22 88 58 83 79 44 36 94 99 28 5 54 34 18 10 97 6 105 33 77 56 16 78 3 27 75 17 85 25 63 12 13 32 14 29 30 > 37 1 -0.18 10 0.39 12 0.57 14 -0.15 15 0.16 16 -0.15 17 -0.15 18 0.09 19 0.12 2 -0.36 20 -0.15 21 -0.15 22 0.42 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.06 28 0.18 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.62 6 -0.55 7 0.14 8 0.34 9 -0.14 > 5.6 > 7 1 3 acceptor 1 4 acceptor 1 6 donor 5 2 7 8 9 10 rings 6 13 16 17 18 20 21 rings 6 19 23 24 25 26 28 rings 6 5 9 10 11 14 15 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02F7BCF700000001 > 90.6936 > 35.638 > 10429389 16 18115291286539762765 11719270 70 18265048214448292136 11828532 37 17604436318512581331 11963148 33 18045495571717988219 12107183 9 18125736591085027385 12202916 173 18261101972563504410 12623949 98 18334304201186482095 13150687 139 18119553148434054276 13383661 66 16985492429745213318 13533116 47 18341613771979211313 1361 2 18340488962482670563 13989917 61 18339646749888580903 14251740 57 18060144193573201318 14347332 77 18410852171175373161 1454969 45 18410575077107047800 14863182 85 18338804519680923388 15119646 104 18342179977633861555 15183329 4 18410577306148030489 15250474 111 18200305667085604711 15419008 42 18118097231291531421 15483637 11 17833552679803895107 17134984 74 18197217164587237055 17492 89 18340206267613473734 19301679 30 18341061761623796273 19319366 153 18056196006084149420 1979834 28 18272646848860084594 20645477 70 18334293205754102233 20775530 9 18051705343029974346 21033650 10 15864341403627095877 21133410 58 18335971048389198655 21197605 99 18412258471552594938 21285901 2 17894623790500660197 21304303 282 16672208989690997908 21315759 227 18190171295996243550 21315764 119 15502648257487299419 21344244 181 18056787488412257796 23559900 14 18334286570135261505 23569914 152 17832106500723467783 23572383 38 18266166232604291103 239999 70 18114176475367987872 24771750 20 16667134700727078629 3004659 81 18040994059380958552 314194 84 18342738576553231761 345986 75 17703798020103890673 34797466 226 16443628021272999589 3882209 13 17395821321192527419 4280585 95 17975690593742895962 4435113 14 17969519271779873923 4461854 278 18273500087232562414 46194498 28 17749947877327661653 463206 1 18271236231387018215 49967989 163 15754043602192108910 5283384 97 18342170107530067895 5309563 4 18339644425756541414 56633871 153 17981338789401481305 6025842 7 18263364853091859268 613672 6 18194105331499509182 6433294 58 18336833077508652787 > 550.53 14.85 5.36 1.16 30.16 1.58 0.11 9.98 0.74 -7.69 -2.13 -0.32 0.58 -0.11 > 1210.466 > 298.1 > 2 5 10 $$$$