2353710 -OEChem-04192421183D 48 51 0 0 0 0 0 0 0999 V2000 -8.4313 -2.0320 -0.0463 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 1.6163 -1.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 1.8236 0.2841 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 -0.3871 0.1938 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 -2.4222 0.1335 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 0.4581 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 -0.1370 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 -0.1723 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 2.0954 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 0.8945 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5628 -0.4632 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2206 2.8213 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 -1.5903 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4652 3.4637 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 0.7559 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8751 -1.1531 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8515 4.1092 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 4.4290 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 -0.3941 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9261 -2.5332 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1246 -0.7816 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1845 -1.0747 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1537 -3.1182 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0321 0.0191 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5127 -1.9583 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3705 -0.3695 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8512 -2.3468 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7801 -1.5524 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 0.4298 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 -1.1179 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 0.4736 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 -1.0778 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 2.5387 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 -2.1522 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 -1.8609 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 -1.9480 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4971 3.7312 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5618 4.9180 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1873 5.4766 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 -0.9926 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9845 0.6898 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0497 -3.1459 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1063 -0.5356 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2591 -4.1976 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7994 0.9460 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7971 -2.5847 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0845 0.2586 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1560 -3.2714 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 4 40 1 0 0 0 0 5 22 2 0 0 0 0 5 23 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 17 2 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 2 0 0 0 0 14 37 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 42 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 M END > 2353710 > 0.8 > 18 8 30 10 25 14 20 16 34 21 15 11 24 22 9 28 7 33 5 27 1 19 17 12 6 32 31 2 3 4 26 23 29 13 > 41 1 -0.18 10 -0.09 11 0.14 12 -0.18 13 0.18 14 -0.11 15 0.72 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 0.16 23 0.16 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.18 3 0.33 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.37 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 -0.62 6 -0.33 7 -0.18 8 0.18 9 -0.2 > 6 > 8 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 5 3 6 7 9 10 rings 6 21 24 25 26 27 28 rings 6 3 9 12 14 17 18 rings 6 5 16 19 20 22 23 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0023EA2E00000012 > 75.7728 > 40.697 > 10411042 1 18411419488456380824 11227688 84 18267849602313639543 11828532 37 18115318907089989811 12107183 9 18270976652681000041 12166972 35 17967538956742895316 12516196 113 18411418406235333602 12645989 146 18340204189551390583 12788726 201 18188487952758989218 13009979 54 18059864956348526193 13248334 5 18194965381690456360 13533116 47 18270400632999593809 13540713 4 18337371808458730725 13631057 29 18263082133286354122 13673619 4 18186521016656050181 13685833 64 18412545418127301179 13690498 29 18187640289391438589 13862211 1 18411421691632178826 13955234 65 18055352693429299552 14068700 675 18202285801284518041 14866123 147 18196376905522545145 14955137 171 18413105078119787048 15183329 4 16225765211676403450 15351339 4 17895186645601142531 15890870 6 18119819260608503084 15927050 60 17836929271611920438 16087824 20 18122063097220589493 16990366 60 18334288794960002258 16992752 21 18340498777136784140 17492 89 18123188167770878411 17686467 74 18341322311736144584 1813 80 18130240288868534068 18335252 98 18411136940333951602 20165401 70 18198621224083735359 20771845 65 18202565107034342617 21033650 10 16588016876112153365 21049683 271 18411141372661391724 21130935 74 18195814196984019827 21267235 1 18411420609115401167 21682296 61 18413110558898996383 23522609 53 18123504693300776809 23559900 14 18337667628994507273 24771750 20 17755872157937880044 249999 5 18126281076552121136 255183 451 18410856585494334045 283562 15 18263927627304497480 3004659 81 17967532376536719906 3103668 31 18116429246383047437 3178227 256 18341339963213610459 32027 91 18337391655728913147 335352 9 18409445865664525141 3421961 26 18341050817082229336 3627633 1 18267023864702218416 437815 12 18408885140013500371 439807 62 18333454239632425495 465052 167 18343586252304310014 636775 8 18339933619702665230 6697151 62 18196908094472179373 77188 2 18411420622312539804 7970288 3 18411418384544615486 9962374 69 18270954778112127551 > 557.28 19.94 4.66 0.76 10.07 5.18 0.01 -25.84 0.75 -4.07 -0.4 0.25 -0.02 1.16 > 1215.335 > 303.2 > 2 5 10 $$$$