69608180 -OEChem-05102420523D 50 53 0 0 0 0 0 0 0999 V2000 -3.3772 -1.9663 -1.2366 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.7120 0.8892 -2.7626 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1665 -0.1611 1.0379 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 -1.1585 0.6799 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 -3.4831 0.3233 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 -4.4044 -0.6824 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5258 3.3294 -0.5215 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6642 2.3850 0.0639 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4468 4.6723 -0.4129 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 -0.9097 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8251 -0.4184 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5674 1.2002 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9555 1.2708 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9537 -1.4873 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.0867 1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 -2.2591 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 -1.2416 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9552 0.1591 1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 -2.0309 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1893 1.0418 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0204 1.5666 1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 -0.7165 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9728 -3.1522 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4879 1.1084 -1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3190 1.6333 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5528 1.4041 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0893 -0.3492 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7132 0.9787 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 -4.4958 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9880 2.0990 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0607 1.1836 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8495 3.3993 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8966 1.7681 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5130 1.6596 1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 -0.4896 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5706 -2.1194 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 0.3668 2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 0.7943 2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3676 0.8121 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8538 1.7456 2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 -0.0097 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 -3.0910 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1483 1.8633 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5637 1.4560 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6632 -1.0773 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 -5.4899 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 2.0748 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7239 0.3707 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8761 5.4651 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4380 4.7755 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 24 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 4 35 1 0 0 0 0 5 16 2 0 0 0 0 5 29 1 0 0 0 0 6 23 1 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 7 32 1 0 0 0 0 8 31 1 0 0 0 0 8 32 2 0 0 0 0 9 32 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 21 25 2 0 0 0 0 21 40 1 0 0 0 0 22 27 2 3 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 69608180 > 1 > 1 119 131 91 22 47 5 37 88 167 115 29 101 133 112 158 67 154 135 38 140 28 81 13 90 97 82 139 26 109 52 72 34 50 99 100 79 74 20 62 96 84 134 92 136 166 168 33 87 68 148 114 107 11 71 32 55 77 89 44 108 8 94 104 150 125 149 142 60 86 141 128 64 3 41 103 159 57 161 117 95 153 169 137 18 127 116 102 27 39 2 126 155 78 157 7 118 63 124 152 9 10 132 53 31 147 4 110 151 73 61 30 120 46 65 144 121 56 14 164 145 129 45 146 156 70 66 106 69 25 24 48 35 160 98 16 165 40 43 122 171 111 93 85 162 58 15 143 170 36 54 42 17 12 59 80 138 130 49 51 23 21 6 123 19 83 105 76 113 163 75 > 48 1 -0.18 10 0.1 11 0.08 12 0.42 13 -0.14 14 -0.15 15 -0.15 16 0.41 17 0.18 18 -0.15 19 0.03 2 -0.19 20 -0.15 21 -0.15 22 -0.18 23 0.16 24 0.19 25 -0.15 26 -0.15 27 -0.18 28 0.03 29 0.47 3 -0.36 30 0.16 31 0.16 32 0.72 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.62 50 0.4 6 -0.62 7 -0.62 8 -0.62 9 -0.9 > 7 > 11 1 3 acceptor 1 4 donor 1 7 acceptor 1 9 donor 3 4 5 16 cation 3 5 6 29 cation 4 7 8 9 32 cation 6 10 11 14 15 17 18 rings 6 13 20 21 24 25 26 rings 6 5 6 16 19 23 29 rings 6 7 8 28 30 31 32 rings > 32 > 0 > 0 > 0 > 1 > 0 > 1 > 11 > 042622F400000001 > 116.1852 > 55.96 > 10280341 67 18127121091184115976 10533779 1 18338510967399276760 10673678 19 18411427210696744362 10835480 77 18409171000130949027 11135609 127 18410852149009264874 11135609 187 18341049735103522114 11297010 23 18272942596762187214 11443803 9 17203320114566173446 11621639 208 17828475873994305476 11828042 200 17842823689594631783 12124843 1 17845104046571643948 12144603 126 17917437476383854961 13248334 5 18338802187836078034 14117953 113 18411989057787952692 14142895 15 18411701011136303859 14415360 78 18196924685852235444 14598715 104 17095516263426963493 14904525 67 18042962065880612077 14931854 50 17774735242079366672 15183329 4 17274814711305702487 15198563 99 17336186439422830462 15276724 80 18339640023879475517 15684393 108 18342163472412530599 15685185 35 18340206413521562164 15840311 113 18409737222791122391 15890870 6 18411706521812050944 15968369 153 17895191057133175909 16994733 274 18187079598168990585 20157964 124 18339083692053789146 20715895 44 18410862096849815896 21033648 29 17530688736183914710 21133410 38 18057628519775322696 21298829 104 18337674217184741124 21344244 181 11743833664249489748 21781055 127 15141531212522471578 23516275 100 18186517709200300804 23522609 53 17559976324534093729 23569914 2 17170920757416089501 23729417 116 16757766915280611686 3534868 343 17701265728681657018 3918712 181 18270680987032701128 397830 11 18115042869731221899 4073 2 18408608067679773987 4169191 19 18411986853963347377 4258327 124 18342741832059346915 44249763 50 17603309254706127867 54583773 228 18341049727146687519 5470011 282 18341041931844271207 57634706 306 18261109681691826250 6058803 2 17270900337355616971 6327066 14 18338803437623016632 6898599 12 18200876291786991927 70634741 139 18411138083017078003 > 617.39 26.5 5.08 1.41 21.65 1.5 -0.21 -32.22 -7.07 -14.14 -1.2 3.16 -0.2 -0.48 > 1338.498 > 335.2 > 2 5 10 $$$$