69712298 -OEChem-05032419493D 70 73 0 0 0 0 0 0 0999 V2000 6.3593 -1.5800 1.2171 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5705 -2.5670 -0.7088 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6206 -3.6017 0.9511 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9323 2.1062 1.8759 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 -0.1167 -3.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7454 -3.5025 0.7279 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 3.3213 2.6653 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 2.3250 -1.3219 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 2.0976 -2.2043 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 -0.3241 -1.3451 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 -1.7611 2.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3893 -2.9929 1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1676 -1.2496 1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 -0.6674 2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 -4.0537 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2111 -2.3681 1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9408 0.3471 3.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7736 -4.5408 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 1.4168 3.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 3.1006 1.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0308 3.8110 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0268 3.5276 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 4.8124 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7777 4.3024 2.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 5.0690 1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 1.6253 -2.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 0.4865 -2.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 0.0004 -2.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 -0.2128 -3.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 -0.8375 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 0.2418 -3.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 1.3916 -2.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 -1.0806 -1.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1501 -1.0997 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3855 -1.8480 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1536 -1.5857 -1.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -1.6051 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7050 -2.3877 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9456 -2.0789 3.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 -3.4266 1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1406 -2.6999 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 -0.8330 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 -0.4412 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 -0.1776 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -1.1228 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6387 -4.4564 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1525 -4.8820 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1337 -1.9601 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4433 -2.6868 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9154 0.8371 3.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9199 -0.1555 4.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6937 -4.1435 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0144 -4.9488 1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4472 -5.3653 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0265 2.1155 3.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1251 0.9447 3.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0179 3.4374 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 4.3691 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9496 5.3985 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4766 4.4627 3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 2.1803 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 5.8442 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7265 -1.1142 -4.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 -0.1838 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0578 -0.2877 -4.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6959 1.7874 -3.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 -0.9030 -2.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -0.9094 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 -1.7684 -2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5553 -1.8049 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 28 2 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 20 1 0 0 0 0 7 24 2 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 8 61 1 0 0 0 0 9 26 1 0 0 0 0 9 32 2 0 0 0 0 10 28 1 0 0 0 0 10 30 1 0 0 0 0 10 64 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 25 2 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 31 2 0 0 0 0 29 63 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 33 36 1 0 0 0 0 33 67 1 0 0 0 0 34 37 2 0 0 0 0 34 68 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 69712298 > 1.6 > 1 10 17 51 39 2 58 20 3 11 30 4 36 8 23 41 26 15 48 29 56 18 28 35 6 19 52 47 43 60 5 55 21 16 57 46 59 14 33 32 44 42 45 24 53 37 7 38 9 31 12 13 50 25 54 61 22 27 40 34 49 > 45 1 -0.34 10 -0.55 15 0.27 16 0.27 18 0.27 19 0.28 2 -0.34 20 0.39 21 -0.14 22 0.51 23 -0.15 24 0.16 25 -0.15 26 0.41 27 0.09 28 0.54 29 -0.15 3 -0.34 30 0.12 31 -0.15 32 0.16 33 -0.15 34 -0.15 35 -0.14 36 -0.15 37 -0.15 38 1.16 4 -0.36 5 -0.57 59 0.15 6 -0.81 60 0.15 61 0.4 62 0.15 63 0.15 64 0.37 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.62 70 0.15 8 -0.87 9 -0.62 > 13.2 > 12 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 1 8 cation 1 8 donor 1 9 acceptor 6 30 33 34 35 36 37 rings 6 6 11 12 13 15 16 rings 6 7 20 21 23 24 25 rings 6 9 26 27 29 31 32 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0427B9AA00000001 > 100.3414 > 60.946 > 11136257 43 18271544069000293999 11578080 2 18188496886127602901 12156800 1 16879321563467190281 12977781 61 18045479058253777423 14020679 6 18268419145648553861 14068700 675 18187658985284220914 14114207 22 17980201116788898136 14400156 162 17769654200741394214 14674994 50 17968668094675471935 15513586 35 18202285776311676312 19315092 285 18189357790920576454 19319366 153 17257641228057953553 20600515 1 17842591511602710201 21133410 90 18410007719863143981 244849 19 18192127486533547557 469060 322 17489013851976053596 484985 159 18117565019918231258 5265222 85 13800970262424601877 550186 7 17553794788468472214 86090 222 15244321685196552994 > 723.56 10.57 7.02 4.44 2.85 4.41 -2.93 -19.44 3.01 4.21 4.22 -3.49 2.39 4.42 > 1540.285 > 402.8 > 2 5 10 $$$$