19145445 -OEChem-04192420003D 48 51 0 0 0 0 0 0 0999 V2000 -1.1303 -0.4761 0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 0.8619 -1.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5868 -0.1243 0.8432 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 -1.2009 1.6744 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 1.0457 -0.9105 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 -0.0918 -1.3323 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3772 -0.1552 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 -1.2799 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9054 1.1904 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 0.0320 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2773 -1.2501 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6574 1.7147 1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4439 -2.3362 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 1.9244 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -0.3330 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2063 -2.2765 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1518 2.9730 1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 -3.3624 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1423 3.1827 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 0.2100 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2542 -3.3326 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8943 3.7070 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 1.3251 -1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 -0.2363 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9222 -0.5864 1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 -0.0014 -0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2401 -0.6894 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5075 -0.4344 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 -0.1330 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 -0.8181 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2612 -0.4579 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0974 1.1666 1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7615 -2.3735 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8504 1.5277 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8898 -2.2561 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9622 3.3801 2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4098 -4.1853 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7210 3.7539 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9767 -4.1323 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2801 4.6862 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -0.2641 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4041 1.9939 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 -1.6553 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 -1.5049 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6847 -0.7815 2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5959 0.2488 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0329 -0.9609 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5193 -0.5012 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 1 30 1 0 0 0 0 2 10 2 0 0 0 0 2 23 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 3 41 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 20 1 0 0 0 0 5 23 2 0 0 0 0 6 26 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 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 12 17 1 0 0 0 0 12 32 1 0 0 0 0 13 18 2 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 34 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 19145445 > 0.8 > 1 78 151 139 155 158 3 149 144 113 136 30 141 148 91 153 137 65 146 17 152 131 53 166 95 159 107 76 29 140 56 154 111 14 142 145 60 83 119 82 172 87 4 102 173 115 62 64 8 164 143 96 80 134 156 54 69 68 63 70 48 74 104 118 92 162 169 157 45 167 39 147 120 41 112 170 114 26 88 61 75 42 135 126 160 124 163 81 161 51 106 50 105 109 49 9 132 23 35 84 57 150 117 90 86 25 36 47 100 127 97 58 130 33 73 34 101 38 52 72 11 55 24 110 85 171 79 19 165 138 99 28 46 16 103 59 121 116 13 66 89 123 77 32 43 31 44 133 168 71 37 125 129 94 7 108 93 21 98 12 122 5 18 15 27 128 40 20 10 6 22 2 67 > 47 1 -0.87 10 0.41 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.1 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 0.41 21 -0.15 22 -0.15 23 0.47 24 0.1 25 -0.15 26 0.16 27 -0.15 28 0.16 3 -0.6 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.4 42 0.15 43 0.4 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.62 7 0.66 8 -0.14 9 -0.14 > 6 > 12 1 1 donor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 1 6 acceptor 3 1 2 10 cation 3 2 5 23 cation 6 2 5 10 15 20 23 rings 6 6 24 25 26 27 28 rings 6 8 11 13 16 18 21 rings 6 9 12 14 17 19 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 012422E500000001 > 117.0162 > 61.056 > 10076449 9 8574417730982105261 10319688 45 18199462350109588927 10319926 262 18272926129129391760 10411042 1 18196087970878490583 11056379 131 18413108376997698207 11062273 23 18342751706642691923 11101153 10 18189058762196814508 11315181 36 18333449846028438180 11545043 162 18201995534631110472 11809386 21 18335134302042303867 12107698 1 18336828692325704175 12166972 35 18114463473968228388 12616971 3 17168154399430043284 12788726 201 18265626540447351951 13009979 54 18335143141317127189 13540713 5 18115324374235049021 13583140 156 17561072597260382348 13631057 29 18408317813562543563 13673619 4 17988082317516228435 13782708 43 18202280334150371934 14068700 675 18263359351612916423 14347332 77 18410858810292395287 14400156 147 16378645925614042011 14844126 61 18412542128904902819 15183329 4 17312822685057713106 15439362 3 17765435348976443949 15484559 13 14575990577677457996 1577012 14 17822293458208493766 15876981 60 18261116270140218260 17844677 252 18341894125806011712 18927931 339 18343018921800770871 20505436 4 17970066643696657561 21033648 29 17131535168777210864 21236236 1 18260829293431141738 21315759 148 18131633383576476678 2132832 1 18261674886645606805 21814621 53 17774719763138473314 2303208 19 17632301177217518174 23081809 10 17821730520997510610 23522609 53 17896343354289398988 24771293 8 18040717000944509484 249057 25 17895201030173687668 25147074 1 18042138668165479284 2747138 104 18263364857392102042 3418910 222 18200598124499991656 3504750 166 18412257337633528758 397830 11 17916574475387065736 4015057 19 16515694380986010732 4073 2 18271807874623064302 4409770 3 18411974755519944157 4938544 92 18411134693153575805 497634 4 18040711476439692911 5028188 123 18336835209131055126 5104073 3 18410569600686759368 57527293 21 17201357614563175765 57634706 229 17772487698330826721 6009941 240 18059011675538207384 6691757 9 18341615859439260161 9831232 110 18199476468474264798 9896288 288 18340214003403774003 > 546.34 17.41 3.71 1.43 34.54 0.79 0.04 -6.77 0.89 -11.08 0.05 0.3 0.16 -1.1 > 1199.23 > 287 > 2 5 10 $$$$