42646311 -OEChem-03282413443D 65 68 0 0 0 0 0 0 0999 V2000 4.7791 0.5013 2.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9147 0.3130 -1.9894 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3659 0.4868 -0.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6573 1.8730 -0.0841 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0613 -1.6693 0.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9409 0.1660 0.0159 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5033 -3.4450 0.0666 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8943 -1.0085 -0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8303 -0.8822 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 -1.6301 1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -0.0428 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 -2.4843 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6682 -0.8969 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 0.0095 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2597 -2.1162 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2417 -1.1535 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1188 0.9310 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5584 -1.5823 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 -3.8240 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8487 -2.9413 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0827 0.9896 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3109 1.6309 1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 -0.6139 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2387 1.7478 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4672 2.3890 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4311 2.4476 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1064 -0.2757 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2509 1.0035 -3.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1310 1.0169 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2752 -0.8462 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3242 1.7389 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4685 -0.1241 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4929 1.1683 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5583 3.2931 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8051 3.8298 0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2838 -1.6241 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -0.9215 2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8380 -2.2661 2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3134 0.4600 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 0.7519 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 -3.3116 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4519 -2.9198 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 -0.2327 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 -1.5877 -1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8736 -0.3141 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 -0.0954 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9664 -4.8948 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8451 -3.3480 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6147 1.6370 2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9944 1.7976 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6183 2.9344 2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9844 -1.9176 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3313 3.0378 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1579 0.3213 -3.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8358 1.8741 -3.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2482 1.3168 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2705 1.5228 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2703 -1.8525 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3072 2.7310 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3758 -0.5735 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6993 3.6019 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4666 3.7171 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6987 3.5490 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9180 3.4040 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7676 4.9198 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 21 1 0 0 0 0 2 28 1 0 0 0 0 3 23 2 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 45 1 0 0 0 0 7 15 2 0 0 0 0 7 19 1 0 0 0 0 8 23 1 0 0 0 0 8 27 1 0 0 0 0 8 52 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 31 1 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 42646311 > 1.2 > 5 12 41 4 11 32 30 44 23 21 16 42 34 26 2 19 24 38 27 36 9 3 14 15 7 35 45 25 29 31 18 39 8 10 40 37 6 20 17 13 33 43 22 1 28 > 45 1 -0.57 12 0.37 13 0.37 14 0.57 15 0.41 16 -0.15 17 0.12 18 0.09 19 0.16 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 0.12 28 0.28 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.28 4 -0.36 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.37 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 7 -0.62 8 -0.55 9 0.06 > 11.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 8 donor 3 5 7 15 cation 6 17 21 22 24 25 26 rings 6 27 29 30 31 32 33 rings 6 5 9 10 11 12 13 rings 6 7 15 16 18 19 20 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 028ABB2700000005 > 134.4989 > 55.823 > 10 15 18040431105343637923 10100884 174 9727635012253286724 10369192 42 18413103957840387239 10533779 47 15285634344197834296 10939801 23 18261386737125765265 10952577 141 18201999928646255397 11409948 41 14907912531309103036 11421887 21 18059580123050378705 11421887 45 18341033173874393241 11607047 141 18115301156475361658 12098696 120 18412829105407548536 12133447 93 18340778069426414629 12522641 68 18131348618703232775 12539765 74 18272368650764657670 12838863 1 9583517620552849961 13248334 5 18051411765348068159 13974486 7 8934707878103589945 14026016 60 15410342053180390068 14359421 15 11455890256992034789 14394314 77 18408599271517750893 14617042 71 18410573968568246193 14965480 1 13397760897567103749 15152005 77 11386367037466958441 15183329 4 13614253620151434422 15347590 135 16226038977281613944 1577012 14 18411128160577150030 15840311 113 18113621158310241462 15890870 6 18412543202593823257 16126227 98 18408318904241675835 16992610 120 18261121785732605974 1754911 235 17560798836229986845 19302320 297 17676488384879892332 20105231 36 11671767309913017045 20156587 128 14979685339023964905 20505436 4 18410566306009642634 20609170 45 18199194993550132846 20721686 146 18343582967186987796 21130935 74 7997156547103545164 212700 22 8430315719359687193 21585482 111 18410571752502375457 21895431 317 9943808876772987269 22002106 203 10809636934752769761 23522609 53 17169561907721632614 23523787 8 15841261597955938591 23523788 1 13190614984818849827 23528940 14 9583249327664584428 23576562 1 15983961808527994993 23729398 52 18122627154579474746 24771293 8 18335136497566859263 25242607 90 8286192834722860261 25269216 80 17131536354663335055 306946 40 17203317967240684584 3711267 37 18410302431676613504 3918712 181 18341608213606014113 3991529 128 18113907077797245124 406291 66 9583517633421472963 437795 150 13757776184255696933 44389302 135 11891330929409091753 44802255 64 17632577197496762023 44880568 143 18126283284639278462 4760202 170 17346593115105354176 54039377 194 9655577422134948315 5718773 13 9223234065436642314 5719381 82 9871750209066068557 57359948 33 18340777027178865228 5758199 1 18113896087461387338 6204607 403 18041008379261548620 636775 72 18339078187013978729 6673363 416 18131630107038877081 9962374 69 10953754312955738067 > 676.88 39.48 3.92 1.47 20.47 0.34 -0.59 -51.9 0.24 6.31 0.73 -4.56 -0.53 -0.16 > 1450.391 > 371.6 > 2 5 10 $$$$