71460681 -OEChem-04262404033D 57 60 0 1 0 0 0 0 0999 V2000 2.9910 -0.5619 0.4517 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4828 -2.4073 0.4603 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 3.2759 -0.1914 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3005 0.2225 -0.1918 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.6854 -0.5191 -0.8730 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 1.6238 -0.0914 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8470 0.1746 0.0190 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4607 1.6551 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7228 2.3964 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7702 1.3145 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1032 -0.5939 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9718 -1.0321 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4707 -0.9220 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 -1.4464 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5147 -1.2140 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9996 0.0766 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 -2.2838 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 0.3027 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 -0.7628 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 -2.0589 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2447 1.0837 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 2.0697 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4926 1.5329 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 0.7224 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3892 0.5749 1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2061 0.0996 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0396 -0.8175 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5504 -0.1950 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3674 -0.6703 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2815 -1.6403 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6157 -0.2512 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1483 2.0135 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6372 1.8443 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5621 2.9787 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0299 3.0903 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7592 1.6853 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7957 1.0222 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 -0.1825 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4007 -1.6478 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6117 -1.8209 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7568 -1.3584 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1976 0.2247 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9388 -0.2792 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7235 -0.5375 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9296 -1.9122 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6537 0.9339 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 -3.3005 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 -2.9133 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 2.3366 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6845 2.5716 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0207 1.0545 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6931 0.2052 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0643 -0.3036 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7376 -1.1519 -2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0302 -2.6816 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8299 -1.6079 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9599 -1.2680 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 18 1 0 0 0 0 6 22 1 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 17 20 2 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 25 51 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 71460681 > 1 > 3 34 43 15 28 18 10 21 29 24 40 30 16 4 42 20 32 11 6 38 33 39 22 8 36 7 35 41 26 5 13 17 25 19 1 12 14 2 27 23 37 9 31 > 37 1 -0.2 10 0.27 11 0.3 12 0.27 14 0.54 15 0.09 16 -0.15 17 -0.15 18 0.12 19 0.1 2 -0.57 20 -0.15 21 0.12 22 0.62 23 -0.18 24 0.03 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 0.14 4 -0.81 42 0.37 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.55 7 0.27 > 7.4 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 1 6 18 19 21 22 rings 6 15 16 17 18 19 20 rings 6 24 25 26 27 28 29 rings > 30 > 0 > 1 > 1 > 0 > 0 > 1 > 4 > 0442674900000003 > 76.9155 > 45.689 > 10 15 15285357323534705931 10050765 1 18121218946249199874 100830 39 18408604765081355929 10299344 5 17967532376119689676 10391435 84 9439401320407440765 10580692 12 18412263939061267146 10670039 82 18342452622216275441 10674148 151 18334292072721071288 10951579 204 18127993918194880172 11135926 11 18337943520108025711 11408170 108 16773529768037991686 12144603 126 18260550048602923244 12592606 108 18408040727778580706 13914758 101 18059858359035464296 14216079 64 18342176644955751374 14251764 18 18186517705183712131 14257110 125 18410011049000894543 14294032 229 18116155463592627964 14675019 173 17531251681473396628 14849402 71 18260830401828233073 14856354 85 15864075394711242035 15131766 46 15910764056336905192 15183329 4 18261104184265094804 15289351 153 18341605989060699025 15347591 1 18119251911636794434 15357212 105 16300380390731305964 15419008 145 18262226738271945737 15475509 8 18411140225683025428 15840311 113 17749674094399910460 16087824 20 18337110064303022532 16664035 1 18343018888074113112 19611394 137 17897458396723976683 21150785 3 12607403291054912554 21585482 111 18190459364698001645 21792934 111 18341887507704656904 22224240 67 9583517621006218876 23559900 14 18267579290383769832 23569917 315 18261960755991494235 24893992 56 18261674856786563931 249057 3 18410854390755392167 3103668 31 18188204282991407852 335352 9 18409169930773464196 3633792 109 16917075421289686838 4073 2 18041564761745211035 4093350 32 17704072850592283278 437795 51 16371002967059471202 5381727 24 18343864434064594671 5385378 56 18261671480736651354 57035037 87 17346308345993787248 59682541 35 9079108960470743174 5969126 39 13254802317606406763 6126387 218 17988920072846900498 > 594.55 29.93 2.44 0.91 10.12 0.77 0.06 -2.36 -0.73 1.11 -0.17 -0.91 -0.04 -0.48 > 1265.032 > 332.5 > 2 5 10 $$$$