51361005 -OEChem-04262408443D 58 62 0 1 0 0 0 0 0999 V2000 -7.0296 0.3380 1.7247 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4325 4.8193 0.2054 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 -2.8136 1.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5692 -2.9352 -1.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0325 -0.1136 -2.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 -1.5484 0.8009 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6283 -0.3126 -0.5478 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6871 0.5084 -1.3252 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 -1.0576 -0.5151 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6055 -1.1063 -1.1974 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7219 -0.3178 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4539 -2.4923 -0.5295 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0940 -0.2474 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 -2.3236 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 -1.0619 2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 -0.1644 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 -0.9051 2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 -3.2522 -0.4400 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9673 0.6900 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8284 1.1004 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 -4.7531 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 0.0082 0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7757 0.1222 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0721 1.1560 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7426 1.9573 -1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9926 2.0144 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7585 0.9394 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8283 2.4078 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6432 2.3295 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8059 0.3238 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7378 1.0982 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5751 3.1039 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6224 2.4883 0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1218 -1.9502 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 -1.2565 -2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -0.1827 -2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 0.7036 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 -3.0861 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 -1.7277 2.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5035 -0.0887 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8392 -0.3876 2.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 -1.8947 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 -2.9449 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3439 0.6216 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 -5.1172 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5207 -5.2742 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 -5.0461 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 0.2934 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9782 0.8734 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 -0.8182 1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2143 0.8576 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 -3.2826 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6171 2.2631 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8455 2.3771 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5558 3.0748 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8248 2.8058 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8916 -0.7607 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3493 3.0924 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 3 14 2 0 0 0 0 4 18 1 0 0 0 0 4 52 1 0 0 0 0 5 23 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 44 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 38 1 0 0 0 0 13 16 2 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 33 58 1 0 0 0 0 M END > 51361005 > 0.8 > 1 29 24 31 21 11 4 8 22 13 2 7 15 18 20 30 23 14 16 5 19 12 9 27 10 3 25 6 17 28 26 > 39 1 -0.18 10 0.3 12 0.06 13 -0.33 14 0.57 15 0.3 16 -0.18 17 0.18 18 0.28 2 -0.18 20 -0.15 22 0.3 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.18 32 0.18 33 -0.15 4 -0.68 44 0.27 5 -0.57 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.66 7 -0.66 8 0.03 9 0.48 > 5 > 11 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 8 cation 1 8 donor 5 8 13 16 19 20 rings 6 19 20 24 25 26 28 rings 6 27 29 30 31 32 33 rings 6 6 9 10 11 12 14 rings 6 6 9 13 15 16 17 rings > 33 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 030FB4ED00000001 > 97.1413 > 56.028 > 10042902 136 8934994897845487188 10369192 42 18272656748865060493 10483366 6 9367077610723210819 10721379 63 17915754080984182150 10842051 180 18410846669522324495 11115154 58 17688858053886143359 11135609 201 18410290324184457057 11578080 2 18130239219374724398 11720765 8 17270887135338233798 12107183 9 18263067844088741042 12596602 18 17894915088104493553 12788726 201 18192139610963278723 13782708 43 12685084861705591872 13828863 39 18261111851024395617 14068700 686 18195253222478041037 14294032 229 18341620377169803923 14790565 3 18339642243844959953 14848178 5 10665236938161911993 14849402 71 18046067064846482298 14950920 106 17241599516654051545 15163728 17 18272090439940992023 15183329 4 12967135986555925009 15188451 53 12901546853557224549 15238133 3 18272356561111200880 15297060 5 18202284719190096936 15338160 23 18337392755187611411 15510800 12 12107791765756455297 15513586 35 17171255210909328492 15684389 69 18408605894805383291 16126227 98 18340492256564233649 16708801 149 17263832595367622769 16993089 31 14129602322155864848 18393751 57 18335426759888284411 19319366 153 18040988532058761962 19377110 9 18186522094787786801 19438510 23 18336263531202948400 20775438 99 11238268305525398180 20982279 24 15142336069043156704 21033650 10 17703782652167410455 21120745 212 18121215656647792375 21133410 52 17983576588482092247 21424621 283 18343305846637318688 21458453 9 15503245382200231660 21756936 100 18342171189307821567 21796203 349 16809240702890382346 23559900 14 17545609955460999303 249057 25 18196624394254009846 2838139 119 18272641360192534312 3004659 81 11383828251563289444 3388396 114 17329994010861198332 3552219 110 17825388741938482887 3610482 184 18115882961012699028 392239 28 16298390170920312097 4098825 35 18131074831311169542 437795 70 15626228983139425809 44880568 143 18196944482110740868 50009960 94 16011313273778699353 5104073 3 17823137822365947673 5219985 13 18341894035353157877 6034566 193 18336254661921149085 613672 6 11458715971725634705 6700243 42 17480055263599415974 7808743 9 18412822499325730464 7970288 3 9079108960466331820 9689198 14 17274837835219629633 9849439 229 18268988687875503957 > 650.31 16.75 4.67 1.78 8.17 0.95 -0.19 -19.8 -3.58 -5.17 0.32 0.27 0.5 -1.81 > 1413.799 > 355.3 > 2 5 10 $$$$