46913220 -OEChem-04252403573D 42 45 0 1 0 0 0 0 0999 V2000 -2.7637 1.0338 0.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5202 -1.3206 1.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0207 -1.1473 -0.3918 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 0.8380 0.7229 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 -3.3184 0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1234 0.3613 -0.1977 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2898 0.8579 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5757 0.8230 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2741 1.0263 -1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2062 1.0418 1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -1.7893 -1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4766 -2.1060 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9823 -0.2610 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3556 -0.1363 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5480 -0.3431 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6033 1.4485 -1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5351 1.4640 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6039 -3.1280 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -1.0136 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0986 0.9108 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2336 1.6674 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9071 -0.6569 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9135 1.8877 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7519 0.3057 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2614 1.5545 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 0.7733 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 0.2601 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 1.9033 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 1.6709 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7948 0.8578 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6989 0.8775 2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 -1.2604 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 -1.8678 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1473 1.6062 -2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0277 1.6307 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 -3.9643 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3673 -2.0142 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2687 1.9951 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3026 -1.6232 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5258 2.8540 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8051 0.0758 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9402 2.2813 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 29 1 0 0 0 0 5 12 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 16 1 0 0 0 0 9 30 1 0 0 0 0 10 17 2 0 0 0 0 10 31 1 0 0 0 0 11 18 2 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 22 2 0 0 0 0 16 21 2 0 0 0 0 16 34 1 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 46913220 > 0.8 > 1 81 160 66 165 86 44 151 162 172 76 71 95 152 133 72 195 113 183 136 58 145 69 51 139 158 73 127 115 130 134 32 140 155 65 125 106 164 41 4 176 131 85 100 15 182 159 84 156 90 88 137 43 37 174 112 185 53 180 186 126 192 89 101 132 57 193 62 187 105 60 189 74 96 92 108 194 49 75 117 24 33 52 98 170 124 144 120 2 114 70 179 87 169 150 31 67 163 168 149 18 128 171 153 111 48 97 142 109 56 102 157 17 83 68 147 26 47 45 19 167 173 36 175 59 161 38 118 21 34 91 116 16 122 30 3 77 104 99 138 78 177 121 184 178 39 35 40 80 93 50 123 20 103 181 46 25 143 63 129 61 188 12 166 54 141 107 42 110 29 191 82 148 79 135 94 7 119 190 154 22 10 14 8 55 13 28 11 9 27 23 146 6 5 64 > 38 1 -0.28 10 -0.15 11 -0.3 12 0.04 13 0.71 14 0.05 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 29 0.37 3 0.05 30 0.15 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 -0.73 40 0.15 41 0.15 42 0.15 5 -0.57 6 0.4 7 0.3 8 -0.14 9 -0.15 > 6 > 8 1 1 acceptor 1 2 acceptor 1 4 donor 3 3 5 12 cation 5 1 14 15 19 20 rings 5 3 5 11 12 18 rings 6 15 20 22 23 24 25 rings 6 8 9 10 16 17 21 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CBD6C400000001 > 46.5085 > 40.699 > 10595046 47 18341610383249819565 10693767 8 17417537913049439974 10835480 77 18410286974716841821 10906281 52 18114479910581424520 11719270 70 18341607101747573698 12166972 35 12612753518766939079 12236239 1 16443341009371443857 12633257 1 16805322244932252532 12730499 353 18413393146087510203 12788726 201 16916791734657617577 12977781 61 17677917711098917434 13150687 139 17917721214670531038 13257819 101 17967805063814878924 13540713 5 17629497297363512482 13668630 136 16415477182138554837 13673619 4 13768467745324782920 13685833 64 10447929477238422197 13911987 19 18199764698516406128 13968360 50 18341895182473721502 14118638 360 18342738486675591877 14251764 30 10231767686236371968 14341114 176 8718823197846943879 15475509 35 12535351138993763548 15537594 2 17560796641659551959 15849732 13 18260830432615801284 15880784 105 9367047992412564093 15961568 22 18040155106376689045 17980427 23 17386571391633381438 1813 80 14620499105044463371 18222031 100 14548727392529825777 18335252 98 18335144215902904995 18608769 82 18262243343522405819 20197701 30 18271248317757051838 20554085 129 18130492120624163210 20567600 254 18271807947684714620 20645477 70 18200314316780343479 21033648 29 17168707406850743965 21285901 2 18187081698550624557 21344244 181 16629980901037356750 21403212 168 18411130334911530050 21521239 73 16988855964673205934 21792934 111 11025795397893728383 22393880 68 17774431801990908215 23559900 14 18126000468926682411 23569914 152 16551165433367722669 23622692 88 12901545753971471312 24771750 20 17899428764105423109 2838139 119 18261950851168512556 3004659 81 18336543794276155851 3103668 31 17911512417974028551 3298306 158 18341050804360507002 3411729 13 18260544511799397618 3472631 163 17458349670910173749 4072396 5 18336255800256196512 4340502 62 18343300379423331014 5104073 3 18261680260144969059 57634706 306 17986093322673040272 59755656 215 18412542119850835305 > 487.81 16.57 2.65 1.29 11.2 2.44 -0.11 -10.59 -3.25 -2.31 -0.66 -0.91 0.04 1.1 > 1074.174 > 264.6 > 2 5 10 $$$$