69927418 -OEChem-04252408323D 46 50 0 1 0 0 0 0 0999 V2000 1.1392 3.0209 1.3206 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7931 1.7710 0.8953 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 -0.5099 0.8918 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6065 -1.0984 -0.0937 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 2.1231 -0.2636 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8386 0.7489 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 -0.4052 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 2.9855 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8428 -1.7043 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 -0.3058 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 -1.7183 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 0.7237 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 4.3756 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -2.9371 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 4.5036 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2756 -0.2498 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7534 -2.9204 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 -0.2668 -2.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5353 -0.1550 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 -4.1411 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 -4.1328 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5093 -0.1716 -2.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6522 -0.1160 -2.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 -0.0968 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 0.9253 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0645 0.9187 1.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7256 -1.0716 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9992 -0.0954 1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 2.1401 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 3.0067 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 2.6251 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6692 -0.5485 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 5.2111 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 -2.9887 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6491 5.4398 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 -0.2863 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 -2.9214 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 -0.3090 -2.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 -5.0855 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6262 -5.0688 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6001 -0.1401 -3.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 -0.0383 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1714 1.7178 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2430 1.7027 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4225 -1.8842 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9132 -0.1204 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 12 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 32 1 0 0 0 0 4 24 1 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 29 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 16 1 0 0 0 0 10 18 2 0 0 0 0 11 17 2 0 0 0 0 13 15 2 0 0 0 0 13 33 1 0 0 0 0 14 20 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 69927418 > 0.8 > 1 20 14 12 17 9 10 16 15 13 8 19 11 18 3 6 2 5 7 4 > 42 1 -0.33 10 0.03 11 0.12 12 0.62 13 -0.29 14 -0.15 15 -0.05 16 -0.15 17 -0.15 18 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.31 25 -0.15 26 -0.15 27 0.16 28 -0.15 3 -0.55 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.37 6 -0.12 7 -0.06 8 0.14 9 0.03 > 3.6 > 8 1 2 acceptor 1 3 donor 1 4 acceptor 5 1 5 8 13 15 rings 6 10 16 18 19 22 23 rings 6 3 6 7 9 11 12 rings 6 4 24 25 26 27 28 rings 6 9 11 14 17 20 21 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 042B01FA00000001 > 92.083 > 40.624 > 10165383 225 17970640807593729156 10190108 129 18339936905125085232 1100329 8 18195240251528886824 11421498 54 18121522171436631606 11505856 67 16823073009965575965 11578080 2 18113615682390612749 12107183 9 18052267198330945865 12293681 4 17688020916981638525 12422481 6 17342941438919288651 12553582 1 18196640814336229070 12633257 1 18187357791853789281 13140716 1 18122334950678220416 13533116 47 18334584559983697475 13583140 156 18410849946202544021 13965767 371 17345738699632345746 14363568 33 18335415773309512316 14790565 3 18337954614494204644 14955137 171 18410294727063803882 15142526 21 17909272730009756673 151778 21 18191023602154687060 15328829 1 17631146732783862759 15842332 3 17916290801118230231 15950262 2 15767785771551837792 17868525 174 18338801092207428553 18785283 64 18261955249230581384 19319366 153 18127130998929446649 20739085 24 18342459188640567434 21344244 78 18272364227153109913 21756936 100 17696196185345486652 23558518 356 17622436573171835452 23559900 14 18408884036386416123 23845131 108 17975972386531193379 3178227 256 18335145349162211584 3380486 145 17980442769118607294 350125 39 17614264985969895684 38570 142 17981344578854619412 394222 165 18059308672231112291 474 4 18268989959016719553 474144 1 18130520690388530465 484985 159 16961540538879140443 563151 40 17392489092728170156 57527573 199 17127878386303650936 59755656 520 17905892831213414324 621550 5 17750239097199629231 6442390 28 17831588938850182517 6703917 75 17614305667352283668 7097593 13 18341611490992939295 7288768 16 17622724640829146621 86090 222 17458642081475546939 > 564.24 9.78 5.3 1.87 16.83 1.94 1.2 -3.05 -5.8 -9.16 -1.11 1.61 0.26 -1.05 > 1255.903 > 301.8 > 2 5 10 $$$$