3491105 -OEChem-05072411293D 45 48 0 1 0 0 0 0 0999 V2000 -3.3130 -0.7848 -3.0817 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0536 0.3302 1.6788 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 -1.1176 -0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9589 1.5368 0.8553 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7746 0.2295 1.9646 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 -1.0514 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 -2.4437 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 -0.0768 -0.8009 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0435 -2.1020 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 -3.5399 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 -3.5032 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2596 -0.1351 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 1.3393 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 0.0733 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0279 -0.3975 -1.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 2.2911 -1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2273 0.0245 0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 -0.4520 -1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 -0.2431 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 3.5777 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 2.7994 1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4089 -0.2920 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 3.8449 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9757 -0.0812 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 0.1735 2.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 -0.0811 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 -1.2046 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 -2.6563 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2943 -2.5280 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 -0.2381 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8755 -1.8730 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1259 -2.0641 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6422 -4.5214 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6926 -3.4131 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8462 -3.7996 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 -4.2253 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5596 -0.5594 -2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 2.0714 -2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0732 4.3706 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5704 2.9553 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0822 -0.4924 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6267 0.4508 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 4.8402 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0495 -0.1153 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5075 0.3462 3.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 42 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 13 1 0 0 0 0 4 21 2 0 0 0 0 5 17 1 0 0 0 0 5 25 2 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 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 12 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 3491105 > 0.8 > 4 11 9 3 10 8 2 6 5 1 7 > 30 1 -0.18 12 -0.14 13 0.17 14 0.08 15 -0.15 16 -0.15 17 0.31 18 0.18 2 -0.53 20 -0.15 21 0.16 22 -0.15 23 -0.15 24 -0.15 25 0.16 3 -0.81 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.45 43 0.15 44 0.15 45 0.15 5 -0.62 6 0.27 7 0.27 8 0.56 > 4.2 > 8 1 2 donor 1 3 cation 1 4 acceptor 1 5 acceptor 6 12 14 15 17 18 19 rings 6 3 6 7 9 10 11 rings 6 4 13 16 20 21 23 rings 6 5 17 19 22 24 25 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0035452100000004 > 71.885 > 40.629 > 10165383 225 17682149838464203612 11049842 53 16629980870592569575 11640471 11 17916310613570575829 11725454 13 16810901201270357797 121448 382 17623282084449163708 12160290 23 17259060693500714212 12293681 4 17830170199868760333 12553582 1 18339641118964409870 12788726 201 17182474223567977238 13004483 165 17834947586238574002 13009979 54 17775556550793982439 13134695 92 18335134250739683540 13140716 1 18266180719755866378 133893 2 18340472461075491998 13533116 47 18335435577593612067 13583140 156 18411991269299951529 13681431 1 18261674779587486892 13911987 19 17898606187842198286 14840074 17 18119782903350932120 14844126 61 17329115015776282074 14955137 171 18058467451368098078 15842332 3 17917142905439305255 17868525 174 18265061219503730641 17876694 64 17845383141265476280 17980427 23 17417514870143428404 1813 80 18199477562719831398 18785283 64 18261396705987393952 18915476 22 18188198909585334685 19765921 60 17843130452367277337 20600515 1 15841547453255451963 20739085 24 18200320892359611942 21120745 212 17762362231641755278 21133665 82 14592361085718782671 2255824 54 18340214067405978086 23175994 123 18115872901603296063 23419403 2 17822007605615643012 23526113 38 17531250508909881162 23558518 356 17837212945675203246 23559900 14 16805609174591386151 23598288 3 17402325976379600374 244849 19 17895740838679794165 25147074 1 17774713264536287367 25222932 49 15401550619744335999 266924 1 17773302637966826255 266924 78 18337382850665758919 312423 11 17916865841394085559 3286 77 18041857129149107651 3380486 145 18054491518395049742 350125 39 17903647615837196806 3729539 64 17753932478002779420 394222 165 17987536938051994603 4340502 62 18194411211087278131 458136 41 18189910892181737164 474 4 18269272537567949288 5895379 119 15984562043034731320 59025328 239 17838008755395778198 59755656 520 17906742753764728732 6049 1 17603302657156034053 621550 5 17459771232239387527 633830 44 18056490679373983108 6442390 28 17687770618992876042 6823239 73 16226343580925842625 70251023 43 18264184981903330943 7097593 13 18270689653753918723 7615 1 17917701444397957933 81228 2 17469887684434649300 84936 31 18334859467010822351 > 495.55 7.85 4.05 2.06 6.73 1.22 0.71 -2.55 -1.89 -8.03 -0.19 2.66 0.15 -1.07 > 1085.067 > 267.8 > 2 5 10 $$$$