11772575 -OEChem-05062421373D 45 49 0 1 0 0 0 0 0999 V2000 2.2378 2.6692 0.3256 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4988 -1.9813 -0.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6647 1.1561 -0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2680 0.2809 0.2775 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5674 -1.4650 -0.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 1.2309 0.4829 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1264 -0.2156 0.4159 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7971 -0.6016 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 -0.7379 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 2.1851 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 -0.2925 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 2.2162 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 0.3136 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7039 1.0419 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 1.5732 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 -2.0460 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1662 -1.3587 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7941 0.1176 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0662 1.2891 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4914 -1.0725 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9293 0.2158 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2404 -1.1999 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 -2.2729 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6225 -1.1163 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9350 1.7145 -1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3470 -1.6439 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 -0.5410 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -1.6755 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5025 -0.0970 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 3.1797 0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1338 1.9357 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2902 2.2485 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3237 3.1483 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 -2.8797 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8447 -2.3867 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4376 2.2992 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 -3.2947 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0643 -1.3963 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3708 -1.2647 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0105 2.0453 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4465 0.9814 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5900 2.5797 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9811 -2.5001 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3264 -0.7399 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3806 -1.8395 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 22 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 16 23 2 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 11772575 > 0.6 > 1 5 3 4 2 > 30 1 -0.57 10 0.3 11 -0.14 12 0.14 13 0.09 14 -0.14 15 0.54 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 23 -0.15 24 0.56 25 0.28 26 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 5 -0.36 6 -0.66 7 0.44 8 0.14 9 -0.14 > 3.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 4 20 21 24 rings 5 6 7 9 13 15 rings 6 11 14 17 19 20 21 rings 6 9 13 16 18 22 23 rings 7 6 7 8 10 11 12 14 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 00B3A29F00000001 > 94.9126 > 51.038 > 10595046 47 18408044008917063668 11135609 187 18192156108191223084 11524674 6 16774078484142661871 11578080 2 13552628226159215780 11963148 33 18263919006926495450 12107183 9 17836370341816401835 12166972 35 17967536757556200268 12236239 1 18333453144710858773 12516196 113 18202561782992788411 12553582 1 18269819991448204071 12633257 1 14907886185298934107 12788726 201 17703803491370044617 13402501 40 18411138030723005267 13685833 64 18408889555609379867 13782708 43 17603582997892639706 14341114 176 18411141342221431039 14617045 38 18339930402069702039 14787075 74 18334015012237485019 14790565 3 18413113852938452345 15196674 1 18411699872268551797 15537594 2 18201719599935397463 15927050 60 17695624443920635844 17349148 13 18186520965237735880 17492 89 18123749760277387254 17844677 252 18335708212826033125 1813 80 17603584132122331805 18681886 176 18411413995857737330 19319366 153 18260544554543809666 20028762 73 18343018878740945054 21267235 1 18341335500858283550 21792934 111 18271231751572579217 221357 26 18410292505890329213 221490 88 18410013255711998296 22149856 69 18341062869208413777 22393880 68 18041268860025918293 22950370 63 18412546518102730321 23522609 53 18196121956380223713 23559900 14 18339350890738374081 25147074 1 18338812117520164232 3004659 81 18334013874435245682 329604 57 18409732850493348022 335352 9 18412542081902901221 34797466 226 16774081795815569256 350125 39 18412826889162465873 4073 2 18041285460612860851 4093350 32 16271652290833981896 4214541 1 18411698751825348009 4325135 7 18334298686274504612 439807 62 18333733511870986531 46194498 28 17604148232736903909 465052 167 18272655661932307999 484989 97 18261686968742142226 5104073 3 18272364239769057864 7495541 125 18411138056096617956 8863177 126 18188781685704536643 > 500.74 14.81 2.58 0.81 5.59 0.54 0.07 -6.27 -0.2 -1.35 -0.07 -0.48 0.14 -0.69 > 1123.751 > 264.2 > 2 5 10 $$$$