5361092 -OEChem-04162404573D 53 57 0 1 0 0 0 0 0999 V2000 1.0270 2.4019 -0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0625 -1.7952 -0.4517 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -0.2667 -0.8542 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.9520 0.9727 -0.7225 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2120 1.3644 0.2424 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1045 0.1191 0.4511 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3389 0.5085 -2.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8234 2.2374 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 1.9740 1.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 -0.2282 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 -0.5921 -1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3124 -0.9924 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3522 2.8536 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 3.1813 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 -1.1511 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7243 -1.2962 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7212 -0.9457 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 0.3883 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0890 -1.6424 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 -0.4817 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7313 -0.3115 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8447 -2.2512 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7761 -1.5828 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1654 -2.4641 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9055 0.4500 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 1.3612 -2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 0.1442 -2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 2.0328 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 2.9997 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5224 2.3055 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 1.2448 2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 -1.5547 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2374 -0.7074 -2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2905 -0.7610 2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 -1.9553 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0637 2.1718 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9072 3.7698 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 4.0130 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6503 3.5280 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 -2.2801 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 -1.3899 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 -1.0647 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 2.0060 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 1.2412 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 0.6986 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3534 -1.9299 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 -2.4945 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 0.1750 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6639 -0.0416 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8686 -0.2269 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3733 -2.9531 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 -3.3222 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3282 -1.0881 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 43 1 0 0 0 0 2 23 1 0 0 0 0 2 53 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 24 52 1 0 0 0 0 M END > 5361092 > 0.8 > 1 2 3 > 20 1 -0.68 10 -0.14 11 0.27 12 0.14 15 -0.14 16 0.27 2 -0.53 20 -0.15 22 -0.15 23 0.08 24 -0.15 3 -0.81 4 0.14 43 0.4 48 0.15 5 0.28 51 0.15 52 0.15 53 0.45 6 0.27 > 4.4 > 9 1 1 acceptor 1 1 donor 1 2 donor 1 3 cation 4 17 18 19 21 rings 6 10 15 20 22 23 24 rings 6 3 4 5 6 7 11 rings 6 4 5 6 10 12 15 rings 6 4 5 8 9 13 14 rings > 24 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0051CDC400000001 > 81.1464 > 47.304 > 10863032 1 18126001564126836526 10906281 52 17987811708896628893 10948715 1 17768530486745583236 1100329 8 18410860919538803065 11315181 36 18113338592685838562 11578080 2 17604131722940724948 12403814 3 17704065196749090670 12553582 1 18194712412163217123 12788726 201 18339096954833353060 13004483 165 18411410722333346642 13134695 92 18127128808743616597 13140716 1 18263095468690485491 13544653 18 18337114556986117418 13583140 156 17774428383814307370 14468879 13 17416116179794595244 14787075 74 18337388370052180966 14790565 3 17761207713635563761 14840074 17 17631173168291822452 15099037 37 18343585109969336726 15131766 46 16054886927602279784 16945 1 18114453509659458041 17349148 13 17385448704741968042 17357779 13 18339350950672743815 17492 89 18269553845700870502 17980427 23 16773250577598279619 200 152 18410007745754591878 20510252 161 18410572851385794666 20600515 1 18336281123051220215 20642791 13 18341897350935794319 21033648 29 17560220454875426370 23227448 37 18339081463298364100 23402539 116 18409443674477031383 23419403 2 18191285260194317140 23557571 272 18342179930009419334 23559900 14 18187643673925998020 283562 15 18408319960703410811 347723 3 15647043880640672183 4340502 62 18050014285751887257 463206 1 18263926712076816403 497634 4 18187651284829476246 5104073 3 18270109107973386922 5845 1 13344230198081790609 59755656 520 18047473322568624324 7226269 152 18410573942908913253 81228 2 18194427544309529139 9709674 26 18269277859607649862 9981440 41 17343208633187898646 > 477.19 8.2 3.14 1.47 10.29 1.63 -0.36 -5.21 0.6 -3.3 1.07 -0.27 0.22 0.18 > 1044.037 > 253.4 > 2 5 10 $$$$