11049533 -OEChem-04262412193D 63 68 0 1 0 0 0 0 0999 V2000 3.6905 -0.7144 1.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 2.5345 0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1589 0.9588 -0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 -3.4077 0.5409 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 0.5049 0.1197 N 0 0 2 0 0 0 0 0 0 0 0 0 1.6287 0.3504 0.5598 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0066 1.3001 -0.4847 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0977 0.6030 0.9986 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2935 0.5985 -1.0128 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6306 0.1590 1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 -0.9825 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9966 1.6773 -1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 -0.7698 -1.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7667 -0.2815 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 -1.5671 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3038 2.2267 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 1.2197 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 -1.5605 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 1.4538 2.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5943 0.0999 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4988 -2.8399 -1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4051 -2.8209 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 3.3839 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6263 -3.4678 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5773 0.2432 0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 4.6611 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9662 -0.1937 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8475 0.7356 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3392 -1.5176 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1322 0.3315 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6238 -1.9216 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5202 -0.9970 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 1.1902 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5276 1.1033 2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 -0.5810 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 2.3380 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2607 0.7734 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 -0.5537 -2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 -1.3903 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -1.3536 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3992 -0.1516 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 3.1561 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 2.4438 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 0.9528 3.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3366 1.6249 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 2.4318 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9382 0.7298 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 -0.9360 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -3.3493 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 3.7211 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9446 2.9776 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 -4.4593 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6024 1.2821 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 -0.3662 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1521 4.4427 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 5.1645 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 5.3484 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 -4.2842 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5537 1.7719 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -2.2464 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8300 1.0512 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9260 -2.9562 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5203 -1.3118 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 23 1 0 0 0 0 3 17 2 0 0 0 0 4 22 1 0 0 0 0 4 58 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 22 2 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 2 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 11049533 > 0.8 > 1 3 4 2 > 36 1 -0.36 11 -0.14 13 0.14 14 0.27 15 -0.14 16 0.06 17 0.45 18 0.08 2 -0.56 20 0.27 21 -0.15 22 0.08 23 0.28 24 -0.15 25 0.14 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.53 49 0.15 5 -0.81 52 0.15 58 0.45 59 0.15 6 0.14 60 0.15 61 0.15 62 0.15 63 0.15 7 0.28 8 0.34 9 0.27 > 6.4 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 5 1 6 8 11 18 rings 6 11 15 18 21 22 24 rings 6 27 28 29 30 31 32 rings 6 5 6 7 9 10 14 rings 6 6 7 8 12 16 17 rings 6 6 7 9 11 13 15 rings > 32 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 00A89A3D00000001 > 121.2783 > 57.913 > 10165383 225 18201432636708225664 11963148 33 18337667637332240835 12623949 98 17988370251791573062 13533116 47 18273496754437472539 13835254 42 18341332197981707641 14790565 3 17905892826759905500 14863182 85 18410579513122741934 14955137 171 18338802333078248628 15324884 4 17267769976834372254 15420108 30 17761761167563935008 15849732 13 18341896354683230220 15927050 60 17547293766560442132 1601671 61 18338518650287757852 16945 1 17460008860507039172 18681886 176 18197782308815382953 1979834 28 18342170094170217449 20739085 24 18341891900448515150 22149856 69 18200891651444539571 23559900 14 18409444826467042753 23569914 2 9416915715157620019 239999 70 18260830388642975899 25222932 49 16916212416784589871 404807 78 18053667164312250715 4073 2 18041004003100732523 4144715 1 18334864901215376041 4340502 62 17917709140615472090 439807 62 18272648005219539735 5104073 3 18130516249850899099 513532 50 18130238111261924174 57527293 21 17760665663789083522 57527306 92 15769771407878871496 57527573 199 12253620143435584022 59755656 215 18334019401646666908 70251023 43 18264490576999943282 9999458 23 17632291336788131712 > 630.09 13.44 3.98 1.49 33.14 1.11 -0.21 -5.64 -1.54 -4.01 1.11 -1.18 0.09 0.36 > 1406.904 > 331.3 > 2 5 10 $$$$