165200 -OEChem-04252421063D 52 55 0 1 0 0 0 0 0999 V2000 2.7413 -1.6080 -1.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 2.2406 -0.4697 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.9346 0.2357 -0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4638 -0.4668 0.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4785 1.3824 -0.5784 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3412 -0.0224 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7888 2.1658 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 0.2874 0.2444 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9403 1.4474 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 1.2491 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5686 -0.8452 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7624 -0.1316 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8594 -0.4826 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0005 -0.7534 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3123 1.4555 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 2.9734 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1296 -0.6824 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 -2.2241 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 -2.1250 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9365 -2.8456 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3669 0.0380 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5397 -1.3333 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 0.6433 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1138 -0.8492 -1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8731 0.2509 2.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 1.1635 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 2.9843 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 2.6003 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4138 0.6611 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8187 2.1031 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 1.0638 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 -1.4412 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8837 2.3592 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 3.4721 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7384 2.3341 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 3.7781 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7961 -2.8423 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0901 -2.6190 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9911 -3.9181 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8612 0.9922 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5829 -0.6667 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7008 -0.3595 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 -2.3417 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3186 -1.4000 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2555 1.5250 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8911 0.9500 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3418 -0.8070 -2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5408 0.1541 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9045 -1.5239 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8905 -0.0957 2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5844 -0.5594 2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1619 1.1038 2.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 11 1 0 0 0 0 6 13 2 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 13 32 1 0 0 0 0 14 19 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 165200 > 0.8 > 1 7 4 5 2 6 3 > 27 1 -0.57 10 -0.18 11 0.03 13 -0.29 14 -0.15 15 -0.3 16 0.27 17 0.57 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 0.26 22 0.3 23 0.3 3 0.05 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.66 5 0.41 6 -0.17 7 0.18 8 0.2 9 0.27 > 4.8 > 7 1 1 acceptor 1 2 cation 1 3 cation 5 3 10 12 14 15 rings 6 11 12 14 18 19 20 rings 6 2 5 6 8 9 13 rings 6 5 6 7 10 11 12 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0002855000000001 > 63.4183 > 35.763 > 11045977 3 18201715146212690168 11112241 14 16915071131829866952 11578080 2 17272841267947769523 11646440 116 18341619209006888217 12011746 2 18408882911051990173 12035758 1 18410857672632444763 12236239 1 17095526166909150598 12516196 113 18273214196875606976 12553582 1 18334003986866668403 12596602 18 15338827698926705607 12633257 1 18411710902177175697 12788726 201 18187649038166311656 12838862 33 18262779814828224045 13140716 1 18263359364560933521 13402501 40 18413672396060333814 13533116 47 17203891838694545374 13583140 156 16414620717570982131 14790565 3 17402620649458632033 15042514 8 18262523718961160043 15099037 51 18407760326907457095 15196674 1 18263364844854884797 15880784 105 16845565435328531630 17492 89 18120939674913238443 17804303 29 18408887360453641629 1813 80 17385719222945864292 19141452 34 18341894121321153239 21033648 29 17560786736995586154 21267235 1 18335147509762811275 21859007 373 17751614638366645429 221490 88 18191313873223880795 2297311 6 18340778061099671548 23175994 123 17704073988341514912 23366157 5 17678739179080555204 23402539 116 18411974772103961295 23557571 272 18270970042282985572 23559900 14 18339922726636570641 3004659 81 18186242844345802788 3178227 256 18260561000595344825 335352 9 18408605860197517149 3383291 50 18408604799362616691 3411729 13 18191581072579515712 350125 39 18334295341102018989 3545911 37 18411420587746326103 3680242 22 18187642453548553634 3882209 13 16974176650803295022 4214541 1 18408887334377804807 484989 97 18189333636811019687 5104073 3 18263646337122404177 59755656 215 18339365167199545398 67856867 119 18042968872912763012 6823239 73 18341897403129575288 9709674 26 18192151718675792731 9981440 41 17105945422478246081 > 493.68 13.13 2.67 1.15 5.85 0.24 0.3 -4 -0.96 -1.52 0.15 2.21 -0.01 1.39 > 1069.764 > 271.9 > 2 5 10 $$$$