56656257 -OEChem-05132405533D 51 56 0 0 0 0 0 0 0999 V2000 -4.8905 -4.3531 -0.0092 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 -0.7577 -0.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7749 -2.5789 -0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 -2.8683 -0.0386 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 -0.6016 0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7886 -1.6332 0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 -0.6289 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 0.6846 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4418 0.5769 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 -1.5064 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 -1.2116 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0734 -1.2776 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 1.9368 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4411 1.6306 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5982 -3.3562 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 -0.9601 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 -2.1155 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1364 -2.8766 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5168 2.2643 -0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4404 2.8255 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 2.5680 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 1.7051 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2272 -1.4805 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8011 -2.6359 0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6611 -2.3184 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1994 3.4805 -0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 4.0416 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 3.5802 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3309 2.7171 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0025 4.3691 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 3.6547 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0447 -2.8743 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -4.4412 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 -0.3244 -1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8558 -2.3667 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6789 1.5880 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 2.5866 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 2.5220 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 0.9966 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7827 -1.4435 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8872 -1.2274 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1290 -3.2843 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8832 3.7362 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 4.7325 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 4.3089 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0526 2.7775 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5341 5.3160 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1079 4.4429 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7307 -2.1975 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0852 -3.8554 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -3.0112 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 10 1 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 6 18 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 33 1 0 0 0 0 16 23 1 0 0 0 0 16 34 1 0 0 0 0 17 24 2 0 0 0 0 17 35 1 0 0 0 0 19 26 1 0 0 0 0 19 36 1 0 0 0 0 20 27 2 0 0 0 0 20 37 1 0 0 0 0 21 28 1 0 0 0 0 21 38 1 0 0 0 0 22 29 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 32 1 0 0 0 0 26 30 2 0 0 0 0 26 43 1 0 0 0 0 27 30 1 0 0 0 0 27 44 1 0 0 0 0 28 31 2 0 0 0 0 28 45 1 0 0 0 0 29 31 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 56656257 > 0.8 > 1 2 > 48 1 -0.38 10 -0.03 11 0.6 12 -0.02 13 0.05 14 0.05 15 0.45 16 -0.15 17 -0.15 18 0.5 19 -0.15 2 0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.18 30 -0.15 31 -0.15 32 0.14 33 0.06 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.58 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.51 6 -0.37 7 -0.09 8 -0.05 9 -0.2 > 3 > 11 1 1 acceptor 1 2 cation 1 6 donor 3 3 4 15 cation 3 3 5 11 cation 5 2 7 8 9 10 rings 5 3 5 6 11 18 rings 6 12 16 17 23 24 25 rings 6 13 19 20 26 27 30 rings 6 14 21 22 28 29 31 rings 6 3 4 7 10 11 15 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0360818100000001 > 119.5801 > 56.16 > 10006869 2 18272376390938594609 10290309 65 17981588679416349472 10411042 1 18339080501321031543 10675989 125 18048042058028058036 10940486 97 18262809441143672620 1100329 8 18267868272246187897 11578080 2 17604686925358115478 11963148 33 17689990558946186926 12608794 3 18197241199171608723 12788726 201 18337687351015332183 13140716 1 18411142454771377003 13692114 37 18268697317842464005 13757389 114 18052832342685509988 13911987 19 17468210275919506117 14068700 675 18270382902999783317 14415360 78 17903059054425032988 14790565 3 17762907559128979160 14955137 171 17906479643804171800 15081414 286 18051138287441187243 15324884 4 17703507671893811182 15815584 197 17833008391620044302 17492 89 18410571820714943218 20600515 1 17984150253903812484 20739085 24 18051162408067270771 20775438 99 17830406770824618605 20905425 154 18270407208167126164 21421861 104 18262231230875471362 22033318 11 17837253508006380435 22311459 1 18338516327380844259 22899556 105 18194424370951911494 23558518 356 18335707134715466745 23559900 14 18410846672640969914 283562 15 18122637311997262040 350125 39 18338526248364700121 3886686 26 17976786875834535856 484989 97 18336823101312591077 5104073 3 18269567203123040731 59554788 170 18340492273823172151 59755656 215 18195250142601088844 70251023 43 18337680800942416170 > 637.49 9.54 7.09 1.03 3.08 2.57 0.01 -8.66 -0.42 -3.92 0.3 0.48 0.57 0 > 1445.328 > 337.5 > 2 5 10 $$$$