56935233 -OEChem-04242410423D 47 51 0 0 0 0 0 0 0999 V2000 -3.5731 2.9558 0.0255 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 0.7490 0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 3.1571 0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 4.2064 0.0843 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 -0.2027 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3766 0.4431 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 1.8376 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2604 1.9952 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 0.5024 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 -1.6260 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 -0.2645 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 3.0046 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7726 -0.2404 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0123 1.0017 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3404 -2.4533 0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 -2.1657 -1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2199 -0.5782 -1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 -0.6369 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1461 -0.4838 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3856 0.7581 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 0.0155 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0905 4.2081 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 -3.8206 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1452 -3.5329 -1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4341 -1.2642 -1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4643 -1.3230 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 -4.3604 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0562 -1.6366 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4208 -0.2454 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -0.6235 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5882 1.5747 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 -2.0544 1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 -1.5438 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7482 -0.2949 -2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8069 -0.3942 2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5763 -1.0622 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 1.1490 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5573 5.1867 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 -4.4638 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 -3.9538 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8951 -1.5082 -2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9496 -1.6116 2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8922 -5.4247 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0017 -2.1704 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6420 -1.1737 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9719 0.5738 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7975 -0.3336 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 3 22 2 0 0 0 0 4 12 2 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 13 30 1 0 0 0 0 14 20 2 0 0 0 0 14 31 1 0 0 0 0 15 23 1 0 0 0 0 15 32 1 0 0 0 0 16 24 2 0 0 0 0 16 33 1 0 0 0 0 17 25 1 0 0 0 0 17 34 1 0 0 0 0 18 26 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 29 1 0 0 0 0 22 38 1 0 0 0 0 23 27 2 0 0 0 0 23 39 1 0 0 0 0 24 27 1 0 0 0 0 24 40 1 0 0 0 0 25 28 2 0 0 0 0 25 41 1 0 0 0 0 26 28 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 56935233 > 0.8 > 1 2 > 43 1 -0.18 10 0.05 11 0.05 12 0.49 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.33 20 -0.15 21 -0.14 22 0.47 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.57 30 0.15 31 0.15 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 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.2 6 -0.05 8 0.11 9 -0.02 > 3 > 8 1 2 cation 1 4 acceptor 3 3 4 22 cation 5 2 5 6 7 8 rings 6 10 15 16 23 24 27 rings 6 11 17 18 25 26 28 rings 6 3 4 7 8 12 22 rings 6 9 13 14 19 20 21 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0364C34100000001 > 103.574 > 40.716 > 10906281 52 18334590022780859377 10930396 42 18051095329463084960 1100329 8 18193837278148074202 11578080 2 17915183408125141961 12035758 1 18267311021788124418 12553582 1 18339359772371896489 12788726 201 18410300224527042788 12930653 34 18268148664948636054 13140716 1 18122348148822668379 13149001 5 18050565449929335663 13911987 19 18334856168587001839 13965767 371 17340730368744637257 14178342 30 18194115218661962976 14790565 3 18338812194160045593 14955137 171 18265905820205508211 15219462 58 16556765366035274883 15324884 4 17463109586539950917 15420108 30 17844261640127622963 15439362 3 17906444782146071389 15927050 60 17980201881187607293 16728300 4 17823956988635974042 16752209 62 18409722959220692672 1813 80 18201168744462532757 19591789 44 18410857693606432608 20028762 73 17986110940523627383 20600515 1 18128836307098711056 20739085 24 18192449652199771185 20775438 99 17047637200144855175 20905425 154 18127410055670459302 21421861 104 18118407233235222139 21796203 349 17976014086252658841 22113638 7 18268144451601906710 23366157 5 17684657524013392714 23402539 116 18413668015436174572 23558518 356 18118130168994719266 266924 87 18266170647725066110 283562 15 18412544280087477584 3027735 51 18340492170643457499 3178227 256 18264500653494295147 3380486 145 18266195949995170305 3383291 50 18409725145998344050 34934 24 18268147561696162641 469060 322 18340222829092114721 5265222 85 18343023282041934726 57527295 17 18119779523264170743 57527358 35 15358837784250438207 59755656 215 18267021656861123014 6004065 56 18197489826428167303 > 583.73 9.16 5.32 1.12 5.74 0.93 -0.05 -1.13 -0.13 -1.95 0.07 -0.18 -0.61 -0.12 > 1313.539 > 307.3 > 2 5 10 $$$$