71180219 -OEChem-04192420263D 52 56 0 0 0 0 0 0 0999 V2000 -6.8718 1.9312 -1.7985 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7197 -1.8408 0.9370 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 -2.2242 0.8015 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 1.5221 0.1929 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8029 0.1021 0.5639 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 -1.2358 0.2096 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 4.6639 -0.5163 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4171 -0.8444 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9205 0.4509 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 -0.9485 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 -0.5063 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2956 0.5952 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2756 -1.9570 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 -1.7839 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8353 -2.3964 1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5793 -0.3161 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 1.2895 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 -2.3707 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 2.4413 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4815 -1.1867 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0489 0.7370 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 -3.4827 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4208 0.9195 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8534 -1.0042 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 -1.2182 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 2.4739 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3231 0.0488 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0642 -3.4265 -1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7493 3.5518 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8335 -2.2762 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3826 0.0318 -0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0692 3.6003 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 4.6591 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6766 1.6075 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9119 -2.9681 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 -2.6732 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1408 -3.0042 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 -3.3632 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 -1.6427 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1642 -2.0029 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3855 1.4217 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4695 -4.3756 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 1.6405 1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2356 -4.2774 -2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3911 0.1909 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8471 3.5987 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6084 -2.2205 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2493 0.4790 -1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 0.7700 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4444 -0.1838 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 3.6485 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 5.5607 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 37 1 0 0 0 0 4 9 1 0 0 0 0 4 17 2 0 0 0 0 5 10 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 25 2 0 0 0 0 7 29 1 0 0 0 0 7 33 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 18 22 2 0 0 0 0 19 26 1 0 0 0 0 19 29 2 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 28 1 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 24 27 2 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 2 0 0 0 0 26 43 1 0 0 0 0 27 45 1 0 0 0 0 28 30 2 0 0 0 0 28 44 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 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 33 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 71180219 > 0.8 > 1 29 92 35 34 41 70 88 24 91 76 60 3 69 93 38 84 17 48 65 77 90 67 46 89 51 79 4 75 40 55 72 33 83 50 74 37 31 59 86 15 62 63 42 71 19 5 85 30 36 21 39 28 22 64 73 6 47 87 44 14 20 82 16 66 56 8 18 49 80 10 57 58 43 94 53 27 25 7 52 26 81 11 13 2 68 78 12 54 9 61 23 45 32 > 43 1 -0.19 10 0.41 12 -0.15 13 -0.15 14 -0.15 15 0.51 17 0.62 18 0.17 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 0.19 25 0.17 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.87 30 -0.15 31 0.14 32 -0.15 33 0.16 34 0.15 35 0.15 36 0.15 37 0.4 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 51 0.15 52 0.15 6 -0.62 7 -0.62 9 0.31 > 5 > 10 1 3 donor 1 6 acceptor 1 7 acceptor 3 3 5 10 cation 3 4 5 17 cation 6 16 20 21 23 24 27 rings 6 4 5 8 9 10 17 rings 6 6 18 22 25 28 30 rings 6 7 19 26 29 32 33 rings 6 8 9 11 12 13 14 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 043E1FBB00000001 > 110.9814 > 50.92 > 10050765 1 18265893743290566155 10411042 1 18266457599460780194 10816530 90 18334009510811867528 11093857 5 17387140977422623659 11135609 187 18265339598209992484 11386260 185 18337936932082056517 11497681 19 18197212771369034575 11621639 179 18042956585169630765 12166972 35 18131633352989473203 12788726 201 17829898633824557554 13008946 119 17553202512173276664 13533116 47 18130787896966646072 13540713 4 18188781681087569075 1361 2 18343866606790863670 13757389 114 17408542649356268256 14117953 113 18340773732817590380 14725015 67 18409439269064159688 14790565 3 17403466165764287576 14931854 50 18263101967682743566 15183329 4 18336267830032545167 15198563 99 18052267198220215068 15351334 14 18189035612633884583 15400415 2 17764309844286694664 15439362 3 18194403523201598836 15475509 8 18127982901059575867 15840311 113 18408887348476328589 15890870 6 18336836394658138348 15927050 60 18052539056422602182 16067689 134 17907864998802589025 16988056 13 18409727366121473700 16994733 274 15285649763077705470 20642791 35 18409162229760134314 21049683 271 18260839201915607580 21279426 13 18336259068647356021 21365058 113 18339933610336471478 21781055 127 16558489513092116587 22311459 1 18339079290140104867 23559900 14 18411415128832122779 23576562 1 18409444817518601111 244849 19 17822587108810977699 24771750 20 18118416261409504700 249999 5 18339637949098859720 27425 322 15359121471715178516 3411729 13 18262227945109698648 3534868 343 18046920277570183678 394071 54 18341889714789936898 4017518 198 17985272022701151212 4093350 32 17632577171288224096 4144715 1 18188213208343976241 5081480 168 18334283254288251005 5104073 3 18113612388350728025 5109719 28 18335703909263359528 54076057 127 18268157620483287683 5912855 24 17842268453080330215 6669772 16 18269839894843449772 > 639.67 18.58 5.23 1.17 29.11 5.37 0.23 -6.47 5.8 -11.16 0.26 -0.34 -0.25 3.14 > 1435.25 > 338.4 > 2 5 10 $$$$