8685303 -OEChem-04262410353D 44 47 0 0 0 0 0 0 0999 V2000 3.5248 1.9980 -0.0028 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.0868 0.1660 -0.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2968 -0.0693 0.0572 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 -0.5711 -0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0571 -1.0408 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9503 1.2303 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4869 -1.1289 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3861 1.0213 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9007 -0.1528 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 0.9253 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2389 -1.3177 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -0.3214 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 0.8418 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8467 -1.4011 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -0.4087 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6552 -0.2882 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 1.0719 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 0.5486 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 0.6532 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0312 -0.7983 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7031 -1.2344 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3109 1.5169 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3288 0.5599 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1369 -1.8005 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6090 -2.0400 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0623 -0.7051 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9549 1.7737 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 1.8353 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0874 -1.7610 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5201 -1.5717 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4188 0.5916 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9119 1.9808 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 1.8405 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8099 -2.1676 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 1.6982 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 -2.3145 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 -1.4148 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 1.6603 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4683 -2.2955 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5507 2.5758 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3630 0.8964 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0250 -1.4109 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4073 -2.0586 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8427 -2.7153 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 16 1 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 14 2 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 8685303 > 0.8 > 1 4 6 5 2 3 > 33 1 -0.08 10 -0.15 11 -0.15 12 0.03 13 -0.15 14 -0.15 15 -0.18 16 0.23 17 0.04 18 0.33 19 -0.11 2 -0.56 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.14 3 -0.84 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 0.37 6 0.37 7 0.28 8 0.28 9 0.1 > 4.2 > 7 1 2 acceptor 1 3 cation 1 4 acceptor 5 1 4 16 17 18 rings 6 16 17 20 21 22 23 rings 6 2 3 5 6 7 8 rings 6 9 10 11 12 13 14 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 008486F700000001 > 75.443 > 35.595 > 10050765 1 18122907517110649887 10066227 49 18202004279190514654 100830 39 18339924797423263273 10299344 5 18413671313812646287 10319688 140 17386837314903383178 10835480 77 18263644133851958680 11315181 36 18272653463900588793 11408170 108 16558195887742681550 11524674 6 16630243688564013055 11719270 70 17775568628759100782 12089408 11 18202565090449941501 12166972 35 18408604781402083644 12236239 1 18272932734424920220 12516196 113 17989486333856506424 12592606 108 18412544314621431918 13533116 47 17241034423432698498 13685833 64 18335139787195211788 13885169 127 18341613694363890033 13914758 101 18343868796711936193 14118638 360 16226318223143651312 14170010 4 18335420192994513372 14251764 18 18411419522478125772 14251764 46 18410855464428410346 14933364 13 18409167714138095300 15131766 46 16698901708750754816 15183329 4 18333447633935476403 15419008 47 16950274122554993853 15510794 2 17894916256693988962 15716309 27 18272367581264065623 15849732 13 16950282918679403783 16120349 18 18336263548557156964 19301679 30 17559681629948666982 20281389 69 18261109677338875341 20621476 8 18260546706142323477 21130935 74 18341894129969305162 21267235 1 18333453135788666644 21315763 28 18412825798161456521 21792934 111 18130497575248894864 22224240 67 14273455898613817409 232437 2 18411702084081978102 23559900 14 18336261365864184760 23569917 315 18187935027602809907 249057 3 16443070525268583038 28498 318 18409166589294338366 3004659 81 18259703394331284256 335352 9 18408042926601188030 33684 2 18342738512350144831 3545911 37 18113897165022898468 4073 2 17968944218291867066 4325135 7 18343863325377106303 59755656 215 17894346662088660738 59755656 520 18260824930214406471 67123 10 18413107281421990804 8209 1 18410573989446418444 99344 41 18273214183832956743 > 481.93 26.78 1.7 0.69 4.7 0.08 0 -3.27 -0.14 -1.41 -0.05 0.39 -0.01 -0.36 > 1036.043 > 267.9 > 2 5 10 $$$$