11958768 -OEChem-05052415353D 39 42 0 0 0 0 0 0 0999 V2000 2.4759 -3.7744 0.5709 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 -2.2038 0.1327 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 0.1080 -0.1712 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 -3.0601 0.1436 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 0.0571 -0.5029 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 -0.2909 -0.5943 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6457 -2.7410 -0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5074 -0.8902 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 -0.9300 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6427 -0.2386 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1066 -2.6280 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -2.3527 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6297 0.8646 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 -1.4938 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2473 1.1983 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9409 1.5700 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0420 0.6071 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1767 2.2377 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8700 2.6095 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4879 2.9433 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3838 0.2270 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7209 1.8876 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3950 1.1189 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7320 2.7794 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0690 2.3950 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1259 -1.7300 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0143 0.6581 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.3221 2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2792 -0.9866 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 -3.7281 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 -2.1162 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6576 2.4978 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1123 3.1592 2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2113 3.7527 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6517 -0.7650 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6903 2.2206 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4360 0.8196 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4788 3.7732 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8562 3.0894 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 8 2 0 0 0 0 3 10 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 17 1 0 0 0 0 6 29 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 19 2 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 11958768 > 0.6 > 1 4 2 3 > 39 1 -0.57 10 0.14 11 0.62 12 0.5 13 0.03 14 -0.14 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.06 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.62 30 0.4 31 0.4 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 -0.51 5 -0.49 6 -0.46 7 -0.85 8 0.51 9 0.45 > 3 > 9 1 1 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 4 7 12 cation 5 2 4 8 9 12 rings 6 13 15 16 18 19 20 rings 6 17 21 22 23 24 25 rings 6 2 3 8 10 11 14 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 00B679F000000001 > 101.8166 > 45.811 > 10050765 1 18410856577000046198 10411042 1 17689433781066290466 10493431 412 18408603690717098349 10595046 47 18413103945108023725 10937287 8 18410855481751211042 1200032 147 17822585988310309452 12107183 9 18335123290642657450 12390115 104 18339935920781014899 12422481 6 17313094250748339644 12788726 201 17541117783866066398 13140716 1 18334569123191123858 13540713 5 18339341037836302207 13878862 14 18118101599083607701 13885169 86 18263654011739091605 13955234 65 18261954016480568066 13965767 371 18114450215683604396 14251764 75 18412271639900985193 14257110 125 18410013251506994021 14347332 77 9727640501067736987 14429114 114 18341890749846400217 14528608 73 18343019969730612349 14739800 52 18200580467187077056 14790565 3 18191594257532638652 14840074 17 17604155916528653900 14848178 96 18411978044383964752 14849402 71 18264209115166493154 15142526 21 18260830384564130843 15198563 99 17626939030612687023 15342168 16 18407759227052957685 15475509 35 16226887714427562002 20567600 9 18339091388893795956 21033648 144 18260822683972397911 21033648 29 18197774621420132832 21307412 95 8356613298469493736 21756936 100 18271238434330266332 23559900 14 18129378198638147862 23845131 108 18260547835872262147 245318 6 17896337971883130421 25147074 1 18337372912017087478 2748736 6 18409438202852694309 283562 15 18047464809981159379 2838139 119 18201431510614280404 312425 54 12829750908922039101 335352 9 18410575042568539838 34797466 226 17846503591586761701 350125 39 18264488395551818620 38570 142 18340500996985932268 44249763 50 17273120522168171368 469060 322 18046645656943831795 474 4 18333452031981889621 5104073 3 18187078468482108042 5252454 2 18411127043811436468 5385378 56 18335416851388202658 550186 72 18410291420330084453 633830 44 18342172224564037695 636775 72 17836363019304532456 67856867 119 18266736888135093555 7064713 232 18261671596937892044 7288768 16 18113617919456286627 7808743 9 18411133683946764753 86090 222 14418681486423964800 960060 61 11743829296230384168 9849439 229 18339071709406373848 9981440 41 18262796410123264850 > 478.73 14.83 4.31 0.91 10.91 2 -0.03 -17.15 0.01 -2.14 0.78 -0.95 -0.44 -1.05 > 1064.733 > 253.2 > 2 5 10 $$$$