24107 -OEChem-03282413133D 39 42 0 1 0 0 0 0 0999 V2000 -0.4501 4.3753 -1.1246 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4562 -3.2231 0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -1.7467 -0.7676 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.6256 -0.8957 0.6337 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 -0.6610 0.2283 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9003 -1.4867 -1.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7228 -0.2913 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 -1.4876 -1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 0.5214 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7253 -0.6542 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 -2.0112 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0686 0.3815 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1534 -2.1129 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 0.4241 1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2121 1.7623 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0578 -0.2985 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8987 1.5141 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4055 0.7810 1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 0.4215 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7462 -0.9196 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0613 2.8634 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 2.7441 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -1.0997 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6153 -0.5315 -2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 -2.2670 -2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 -1.1202 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7212 -2.5161 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 -2.9746 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 -1.2629 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 0.7104 2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8334 1.8824 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 -0.5875 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9586 1.4528 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 1.3373 2.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4290 0.6947 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 -0.2060 2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8675 -1.9142 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6666 -0.6745 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 3.5963 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 21 2 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 22 39 1 0 0 0 0 M END > 24107 > 0.6 > 1 2 3 4 > 29 1 -0.18 10 -0.14 11 0.33 12 0.12 13 0.57 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.3 21 0.18 22 -0.15 3 -0.81 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.48 5 0.56 6 0.27 7 -0.14 8 0.14 9 -0.14 > 0.8 > 6 1 2 acceptor 1 3 cation 6 3 5 6 7 8 10 rings 6 7 10 14 16 18 19 rings 6 9 12 15 17 21 22 rings 7 3 4 5 9 11 12 13 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00005E2B00000001 > 81.6089 > 30.49 > 10165383 225 17330306890380093044 10369192 42 16626017338188318920 10906281 52 18410299107962458293 11640471 11 16589735360508151324 12173636 292 18046904870825848845 12403814 3 18200020876003380890 12553582 1 18264221372860639943 12633257 1 17988927747342146194 12716301 132 18265333902249310923 12730499 353 17618785756787786701 13083527 12 17905321080903027907 13140716 1 18195814200576853875 13294875 104 17040621800267415222 133893 2 17538569112018476717 13583140 156 18124561307617107746 14022347 108 18117021981680964803 14787075 74 17317052660412561928 14955137 171 17187001437147061592 16945 1 18408599257994181683 17357779 13 17985804129391457823 1813 80 18264490770088523619 18219364 16 17703503337907143298 19049666 15 17985272876212297378 200 152 15068334640133187842 20600515 1 18337682996197614129 21421861 104 17400666186315774747 21524375 3 17909534078420967405 22182313 1 18340779126562790735 23419403 2 17272885063154358279 23493267 7 18338793408383757434 23526113 38 17410501982865023686 23557571 272 18339935848067173444 23559900 14 18193003608111411982 238 59 17483649244592526204 25 1 17630036058293490352 2748010 2 18268722614703647095 3187 122 18337942514805570441 350125 39 17759806940115977945 3524813 1 18131356280148492634 6287921 2 17769373056714158296 633830 44 15984830363096098856 6442390 28 18051141285207170673 77492 1 16733560337706801266 81228 2 18411140238351532531 84936 182 16969139237926503533 90316 7 18335977648866728457 9862522 239 17986927753266294082 9925002 15 16835422685691763156 > 438.79 6.19 3.8 1.59 4.05 2.85 0.01 -0.3 2.6 -3.68 -1.49 0.82 -0.27 1.63 > 956.979 > 236.9 > 2 5 10 $$$$