67160877 -OEChem-04192407563D 47 50 0 1 0 0 0 0 0999 V2000 2.3178 2.0408 0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7360 -0.7495 -1.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6883 -0.0003 0.5191 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0680 0.1298 1.0906 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8756 1.1708 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0766 -1.3122 0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8064 1.4040 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 -1.6128 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6112 0.4874 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 -0.9165 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8726 0.1227 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 1.0630 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5644 -1.7026 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7977 0.2682 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -1.1151 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7670 1.0552 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7344 -0.9040 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6288 0.0285 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1005 0.8849 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3998 0.6116 1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 0.3316 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9218 -0.8787 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8513 1.2641 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 -2.2282 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6874 0.5573 -1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4199 1.0474 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5086 2.0647 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8290 -2.1090 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6027 -1.3425 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 1.2967 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4739 2.4466 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4332 -1.3491 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8876 -2.6981 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 2.1465 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6269 -2.7869 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 -1.7743 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8302 2.1360 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6927 -1.9861 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5998 0.0234 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8374 -0.7901 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7395 0.1152 2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 1.6880 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6297 2.3197 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 -2.6514 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5672 -2.9043 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9759 -2.1999 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 0.8238 -2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 40 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 67160877 > 0.8 > 1 6 25 36 11 41 65 34 72 44 56 31 8 77 73 22 37 43 33 4 51 70 52 63 64 32 20 27 21 14 18 47 61 67 38 19 55 66 50 13 53 75 26 35 2 58 10 46 60 68 9 15 17 57 54 42 45 5 23 62 28 71 7 59 48 30 39 24 74 76 29 16 3 49 12 40 69 > 34 1 -0.57 10 -0.14 11 0.1 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.54 2 -0.28 20 0.48 21 -0.18 22 -0.04 23 -0.15 24 0.18 25 -0.01 3 -0.84 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.37 43 0.15 47 0.15 5 0.37 6 0.37 7 0.14 8 0.14 9 -0.14 > 6 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 4 11 16 17 18 rings 5 2 21 22 23 25 rings 6 9 10 12 13 14 15 rings 7 3 5 6 7 8 9 10 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0400CB2D00000001 > 49.2311 > 40.605 > 11135609 127 18266176313974625788 11181472 205 16951675897328446669 11315181 36 18343024415327660553 11524674 6 16559030506449872431 11719270 70 18130786741736825822 12011746 2 18411696600078355473 12166972 35 17775284984196275304 12236239 1 17822009826055757929 125118 31 8214149568074014999 13073987 5 9367084258646652749 13533116 47 17418377965671182578 13668630 136 15698004037090619740 13782708 43 16773228612830052967 13914758 101 15984832514742884331 14117953 113 18408881829074160077 14251757 52 17603304877723016148 15183329 4 18343025484494747218 15849732 13 17894915143701145975 15927050 60 18261387875836620099 18681886 176 18341324587298886001 19377110 9 8718558219660120111 21150785 3 18040154023996911420 21267235 1 18412266168766154011 21521721 280 11963396240922228684 21792934 111 18338221701287594200 2215653 11 17988928881550654230 23522609 53 18196118619164261136 23559900 14 18338230583016438937 23569917 315 18272091638965953215 23569943 247 17415859993649459190 249057 25 14764353785915381091 3004659 81 18334573568244670840 335352 9 18410854386966560895 34797466 226 13045944577920400690 350125 39 18408602556819371245 3545911 37 18342736321489595019 4073 2 18041564762304302362 4093350 32 14562524051107100136 4325135 7 18113901555070312510 4340502 62 13110965327241602716 5283156 175 13470693642065402639 59755656 215 18343585126875250198 59755656 520 18260258677578918615 6328613 192 18113904895938066997 9996256 80 18201436960948657027 > 492.79 21.48 1.79 1.03 0.41 0.39 0.05 0.63 5.93 0.78 -0.05 0.95 -0.09 -0.36 > 1074.454 > 269.5 > 2 5 10 $$$$