24819115 -OEChem-05122403343D 42 44 0 0 0 0 0 0 0999 V2000 5.5615 1.2496 2.7432 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5787 1.2212 -2.7154 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5115 -2.8087 0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1178 -3.7231 0.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1626 2.3365 0.3945 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0132 0.0927 0.5836 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5155 0.2729 -0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5002 0.7493 -0.6391 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7453 1.7755 0.0148 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -0.1811 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 -1.5600 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 -0.5964 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 -1.9373 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 0.7177 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 -2.5118 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9236 0.0193 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1941 0.2469 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 -2.0335 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4483 -1.1246 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 0.3044 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 0.3168 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3018 1.1892 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8209 0.8993 1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8285 0.8867 -1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4585 1.1842 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6812 1.5744 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5758 1.4402 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 1.2685 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 1.7867 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 -3.0977 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4560 -1.5293 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0682 0.0722 -2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 0.0943 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5578 -0.1743 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2093 1.2383 -1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3815 2.6181 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 -3.7118 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4555 2.0829 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0405 1.7119 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 1.9906 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2055 1.9815 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5849 0.0467 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 13 1 0 0 0 0 3 37 1 0 0 0 0 4 15 2 0 0 0 0 5 22 2 0 0 0 0 6 27 1 0 0 0 0 6 42 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 8 34 1 0 0 0 0 9 25 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 14 29 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 24 1 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 26 35 1 0 0 0 0 26 36 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 M END > 24819115 > 0.8 > 1 11 18 16 13 7 9 3 19 5 6 14 12 8 17 2 10 15 4 > 38 1 -0.18 10 0.1 11 0.09 12 0.07 13 0.09 14 -0.15 15 0.47 16 0.03 17 0.09 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.54 23 0.18 24 0.18 25 0.1 26 0.3 27 0.28 28 0.4 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 37 0.45 4 -0.57 40 0.4 41 0.4 42 0.4 5 -0.57 6 -0.68 7 -0.6 8 -0.73 9 -0.9 > 5 > 13 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 donor 1 9 cation 1 9 donor 6 10 11 14 17 18 19 rings 6 16 20 21 23 24 25 rings 6 7 10 11 12 13 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 83 > 017AB5AB00000001 > 86.7228 > 65.999 > 10 15 17967536779089091193 10411042 1 17473825503220047286 10670039 82 18337966588678176300 10906281 52 18187093849360984671 12107183 9 18262222328178952322 12236239 1 17677325147809283568 12390115 104 18342471343250276827 12403259 415 18059575862320819482 12422481 6 17459176413866000492 12596602 18 16588027922172089001 12730499 353 18340772550799458147 12760667 363 8934998162405403189 12788726 201 17463702244466505242 13140716 1 17688027930494908610 13540713 4 18337972132980256219 13540713 5 18337933654299699039 13673619 4 13118550798448733144 14257110 125 18409451371242775695 14294032 229 18335133215937519135 14341114 328 17458341961723225024 14461889 52 18186809084592527699 14931854 50 17988362577080666361 15131766 46 16517108421584747412 15183329 4 15482676770702300513 15238133 3 18261387893258094360 15324884 4 17486786439862543702 17980427 23 17531252807028907415 18608769 82 18411421752547581331 20505436 4 17458634471162203690 20554085 129 18200859730160463938 20567600 234 17675927590614554701 21033648 29 18200582726693192192 22122407 14 16950576488131637228 221357 26 16630529518400249544 22149856 69 18264226733881841113 23198884 109 16200155387685880481 23559900 14 18200885071532860502 249999 5 18264767666746862547 25147074 1 18336809944831114335 312425 54 14634870834015507593 335352 9 18339082593275638022 3472631 163 18337394945710668548 34797466 226 16845569820638086821 3918712 181 18411978083192365808 4073 2 18115035105031275819 4098825 35 15410626839519102929 4340502 62 18410570661269010563 439807 62 12607407680701458213 5104073 3 18335702689967738963 53794403 172 18196931282510701649 5385378 56 18337951190724255371 5758199 1 18342741798142739777 59682541 35 18261402165882624049 59682541 52 17131844127333908444 9849439 229 18337106864978849450 9981440 41 18335698356045401139 > 520.97 18.62 2.71 1.53 19.35 2.49 0.02 -16.03 0.61 0.79 0.02 -4.1 -0.94 0.06 > 1117.97 > 289.5 > 2 5 10 $$$$