155435 -OEChem-04262406253D 65 69 0 1 0 0 0 0 0999 V2000 -2.8685 -1.9795 0.3111 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0145 -1.1150 -1.4535 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2138 -4.3102 -0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 5.9334 0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3268 -0.7002 0.4705 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8223 -1.1852 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3667 -0.7922 1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0396 -0.3822 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6017 0.0240 1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1466 -0.4021 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1357 -1.4467 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0122 -1.2498 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1892 0.0283 -1.1793 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7242 1.0181 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 0.7611 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 -0.5045 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4296 -0.5674 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 -1.4216 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 2.2987 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 -1.4956 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 -1.2094 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2522 -0.2919 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 1.7232 1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5436 -1.7061 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 -0.7886 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0146 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6100 -2.6715 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 3.3386 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 2.4718 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0592 -2.2660 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6338 -3.0940 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7499 4.5619 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 3.6951 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 4.7401 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0790 -2.2515 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0836 -1.0587 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9821 -0.4003 2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6555 -1.8376 1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7429 0.6558 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4185 -0.7914 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3434 1.0902 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3780 -0.0968 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9638 0.2616 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5629 -1.4142 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3464 -2.5178 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7832 -1.0963 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2611 -1.6497 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 -0.1746 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 0.5493 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 -1.3877 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 0.2525 -2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8904 2.7024 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4365 1.9057 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 1.3215 2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -2.2555 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3294 -0.6257 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8334 -0.4010 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2734 -3.3184 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2413 3.2143 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 1.6739 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8567 -2.5774 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 5.3680 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5223 3.8284 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9033 -4.4364 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 6.5397 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 31 1 0 0 0 0 3 64 1 0 0 0 0 4 34 1 0 0 0 0 4 65 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 10 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 2 0 0 0 0 19 29 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 30 2 0 0 0 0 26 57 1 0 0 0 0 27 31 2 0 0 0 0 27 58 1 0 0 0 0 28 32 1 0 0 0 0 28 59 1 0 0 0 0 29 33 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 M END > 155435 > 1 > 1 5 12 3 8 11 6 10 13 4 2 7 9 > 44 1 -0.36 11 0.27 12 0.28 13 0.56 14 -0.17 15 -0.17 16 -0.14 17 0.03 18 0.08 19 0.03 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.53 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 0.08 4 -0.53 5 -0.81 50 0.15 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.27 60 0.15 61 0.15 62 0.15 63 0.15 64 0.45 65 0.45 7 0.27 > 7.6 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 6 16 20 21 22 24 25 rings 6 17 18 26 27 30 31 rings 6 19 28 29 32 33 34 rings 6 2 13 14 15 17 18 rings 6 5 6 7 8 9 10 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 6 > 00025F2B00000001 > 101.3194 > 50.777 > 10299344 5 13045943500094859019 11331351 85 18341609278810403991 11456790 92 18410864248601895665 11720765 8 18411980299178888281 13008946 267 18054504974876800384 13150687 139 9223229689750697616 13782708 43 17895482539542642755 13785724 45 18412270514883057214 13878862 14 18265037202357536229 13944108 23 18191312773945544365 14347424 109 18344143700562958690 14400156 413 18260543450584189364 14400156 96 17986374784284443848 14725015 67 18339636721250559042 14866123 147 17761768465203539410 15183329 4 16343712053988383731 15348495 7 18115313427064569939 15419008 47 17967526853435469045 15840311 113 17489305304082918362 17868525 174 18339079409918654033 18335252 114 18410002248586641887 19301679 30 18193554472460210298 19302320 297 18268732562513180185 21792938 324 18270661113680887728 21814621 53 17895765118552016107 22033318 11 18127719096353976977 22223350 30 17824557498426330667 23522609 53 12468913127664425903 24893989 43 14879018474044157904 249057 25 17918002698295185211 249057 3 18341895207990570991 3103668 31 18117837699113247437 34797466 226 8790885189858147091 397830 11 17971202658705331619 4144715 1 17971200467976683075 4760202 170 18337941313465182085 58902169 19 18130781283798451583 59520757 100 17903638475836087476 60111433 81 16915088766940159593 6058803 2 17770204278587840407 6086070 43 18337968890595920051 6371009 1 18202852063253842809 68570916 9 18127693936810466271 > 671.25 20.78 5.67 1.38 56.81 9.41 0.01 -17.34 -4.18 -9.39 0.17 0.25 -0.03 0.01 > 1466.481 > 364.5 > 2 5 10 $$$$