51361200 -OEChem-04232416083D 37 39 0 0 0 0 0 0 0999 V2000 4.5496 4.1728 0.2776 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3149 -3.7216 -0.3372 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 -2.2362 0.8134 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8166 -2.3695 -0.1793 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3648 -0.7828 -0.2691 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 -3.4701 -0.2154 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 -1.2355 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 -1.5565 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 0.0908 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 -3.0467 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6967 -0.1686 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5995 -1.1641 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 1.0378 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 0.4064 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7416 -0.1701 1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 0.7671 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7569 1.6994 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0346 2.3002 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0356 1.6688 1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7716 0.7639 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7121 1.7011 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8275 2.6156 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8586 2.6979 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7797 -2.4055 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 0.2003 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4081 -4.4031 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8393 0.8088 -1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6211 -0.3182 1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7685 -0.8877 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8987 0.7835 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 3.0278 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6505 1.9009 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5788 0.7545 1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6917 2.4228 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8023 2.2915 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0281 2.9782 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6107 3.5994 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 10 2 0 0 0 0 3 12 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 14 19 2 0 0 0 0 14 28 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 21 2 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 22 2 0 0 0 0 18 31 1 0 0 0 0 19 22 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 51361200 > 0.6 > 2 4 15 7 14 6 5 13 9 16 3 18 1 17 8 12 11 10 > 34 1 -0.18 10 0.62 11 0.09 12 0.54 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.18 23 0.14 24 0.4 25 0.37 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.52 5 -0.54 6 -0.41 7 0.07 8 0.12 9 0.03 > 4 > 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 5 4 6 7 8 10 rings 6 11 15 16 17 20 21 rings 6 9 13 14 18 19 22 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 25 > 030FB5B000000002 > 84.8536 > 42.222 > 10411042 1 17546446674250040231 10670039 82 18047483502211003956 10928967 22 8142091991295454665 10937287 8 18340486771901214700 11720765 8 17844548625674443188 12035758 1 18192411019221787618 12107183 9 18264753511504787440 12173636 292 17979353385055688518 12390115 104 18124610922684106460 12403259 327 16515689948083798129 12633257 1 17530674429215081792 12769317 202 18272083894289903656 12788726 201 17837196448268346222 12925494 130 17975694983886040945 13134695 92 17977659814720852990 13140716 1 18408040719199416530 13590594 115 17620205234381803928 13878862 14 18118388567555611501 13965767 371 18114452440318525356 14251764 75 18343029908222125785 14468879 13 18261119607640367825 14848178 96 18343021090363752857 14932701 244 16983748904375614445 15342168 16 18411700997877050605 16988056 13 18123186793011695748 1768 85 18338528435009371897 17810953 82 18409730616931636157 1798214 55 18411985801195063100 18785283 64 18336827494309721770 1979834 28 18260838081209140357 20157964 124 18339074879471922853 20715895 44 18338228254996601305 21033648 29 17314790699065249997 21133410 127 18040999518554555004 21304303 282 17414401152251568318 21475661 188 18261390005664338907 21756936 100 18053942037987173964 21860390 5 17984425135409275055 22122407 14 17841170861582504417 22149856 69 18263950799534086401 23559900 14 18265897956289122787 283562 15 17907289202047922015 469060 322 17760664950265661811 474 4 18340203003601820099 49207404 50 18260559921841050347 495365 180 18341887438114598803 5048184 11 18339926033829739532 5104073 3 18261400988644892665 57124632 79 18411412899918286400 633830 44 18202005429755862092 7064713 232 18262517121031699908 7808743 9 18050850219605508656 9849439 229 18269826661384988377 9981440 41 18337950207134391115 > 448.52 11.11 4.76 1.03 8.47 1.2 0.07 -13.65 1.6 -3.9 -0.4 0.01 -0.31 0.93 > 975.74 > 244.7 > 2 5 10 $$$$