1492665 -OEChem-04202401243D 47 50 0 0 0 0 0 0 0999 V2000 4.2837 -0.7063 0.7416 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3157 -0.8435 -0.2302 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2096 -2.2393 0.3623 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 -0.4495 0.4081 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3124 1.1681 0.0959 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3504 2.5074 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9643 -0.9202 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 -1.0684 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7249 -0.3040 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5605 2.0718 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5851 0.0029 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3938 -0.0122 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1666 -0.1333 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4340 1.3675 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4585 -0.7012 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6362 1.3894 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 -2.3068 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6267 -2.4518 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0442 -0.0308 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2847 0.1156 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 -3.0710 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6670 1.3392 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 -1.0455 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6148 3.5541 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7349 -0.7268 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6531 -0.0300 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3713 1.1621 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6913 2.3625 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 0.7750 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 1.9209 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4089 -1.7814 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5134 1.9379 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9702 -2.8275 -0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2309 -3.1098 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 0.5619 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9898 0.6777 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8608 0.4838 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 -4.1483 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6485 3.9147 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1067 4.0376 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1341 3.8691 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6836 -0.2305 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8057 -1.7486 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6181 -0.7726 -2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1278 -0.9896 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4514 1.1564 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2492 3.2941 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 23 2 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 4 35 1 0 0 0 0 5 13 2 0 0 0 0 5 22 1 0 0 0 0 6 22 1 0 0 0 0 6 28 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 2 0 0 0 0 9 29 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 21 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 1492665 > 0.8 > 1 169 146 144 148 10 73 53 119 91 88 77 152 161 43 61 46 59 25 171 141 16 156 26 68 7 65 158 153 54 120 5 56 92 20 79 74 113 24 95 147 55 137 133 104 51 142 87 64 126 157 138 41 17 12 164 30 21 145 67 31 168 134 70 99 93 135 143 27 82 97 108 63 107 162 111 112 3 129 166 29 78 83 109 165 49 33 155 140 66 167 62 32 15 52 28 60 22 128 159 40 19 124 149 150 163 84 170 101 34 102 72 94 160 39 110 36 114 131 38 106 136 105 23 76 125 75 103 132 100 85 96 130 118 71 154 50 6 121 80 86 37 69 89 127 57 139 81 47 122 116 35 151 2 98 44 48 58 117 14 123 45 9 90 11 8 115 42 18 13 4 > 39 1 -0.36 10 -0.14 11 -0.14 12 0.08 13 0.43 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.34 2 -0.28 20 0.14 21 -0.15 22 0.48 23 0.57 24 0.14 25 0.14 26 -0.15 27 -0.15 28 0.16 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 38 0.15 4 -0.55 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.57 7 0.05 8 0.12 9 -0.15 > 6 > 8 1 1 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 5 2 5 13 20 22 rings 6 10 11 12 14 15 16 rings 6 6 20 22 26 27 28 rings 6 7 8 9 17 18 21 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0016C6B900000001 > 79.8336 > 40.75 > 10 15 17967814929840151675 10369192 42 18411415090958171855 10411042 1 17834112327835067315 106641 1 7853569098707466350 10669705 176 18342738520460454023 10670039 82 17275107180966084217 11135609 127 18059849637096843328 11408170 253 18272657813838505233 11991303 11 16845283999075014926 12539765 74 18131073697418698127 12664476 115 18113897157451433332 13248334 5 17978227163217241811 13668630 136 11887956548885224457 14178184 131 10737589210545056465 14211702 104 9655302570351651392 14251757 52 18334571356763528304 14394314 77 18338239272057700817 14617042 71 18341616946419654601 14931854 50 17846780685005669185 14933364 13 18410293640299772082 15064981 194 18117013258639004326 15183329 4 18202004317950026586 15188451 53 10952053355725052354 15198563 99 15195288574104272569 15276724 80 18261104136999752068 15392192 104 15140970551638549938 15461852 350 18131627916204513023 15690457 1 10375867467963544988 1577012 14 18334287669530786147 15778101 99 18408604785659744427 15840311 113 18260831514304066452 16126227 98 18410291437097626355 16989713 51 17487889219961153903 16992610 120 18261685809106052358 1754911 235 18412822478389192045 17686467 74 17967532407408313613 17899979 19 18334577928407096613 18603816 31 12613047123876473937 19611394 137 18042416897006569187 20165401 70 9511193936707723112 2026 5 11527959940798482692 20281389 69 18113330895091392872 20505436 4 18259697895914407203 20691028 202 18335700602476306868 20721686 124 18201442446524995110 21095123 293 17458069252880702996 21585482 111 18189050894159892621 21781055 127 17345759573005308003 21792961 116 17989212537796303738 22002106 203 10954328275733502761 22224240 67 15357698587029570715 23524908 199 17845658045580572958 23559900 14 17988074629650986104 23576562 1 18268421520490668285 2835820 33 18041003982142919363 306946 40 17274810403754355032 3627633 1 17761211416140453379 3711267 37 18337121119628145624 406291 66 10663830667412287484 4073 2 18186804677803640347 4169191 19 18337105671389670637 4366758 26 18409173198949554301 5265222 85 18199747105887301966 5283156 175 10663822987809736739 5470011 282 13038892370041892545 5718773 13 9655576314007018337 5758199 1 17676205762597962507 59682541 35 17603309254595111145 59682541 52 16917069941359582566 6201320 221 14475851667468058692 6327066 14 18411415099310871943 6328613 192 18411699910944551624 6438161 24 10447925074828209713 6898599 12 18199183069681630126 9689198 14 18259989270705325395 9937071 3 10807930492743306941 9953998 17 14779274120091656809 9962374 69 9294990350333300074 > 543.68 29.97 3.05 0.77 8.32 0.71 -0.06 20.67 -6.67 -0.01 0.07 0.87 -0.05 0.48 > 1199.15 > 292.5 > 2 5 10 $$$$