15990801 -OEChem-04252404143D 59 61 0 0 0 0 0 0 0999 V2000 6.4324 -0.6630 -4.0083 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9390 2.7694 -0.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9597 -2.3577 -0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3552 -0.2269 1.7761 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 -1.5356 0.8073 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 0.0548 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 0.4719 1.3461 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2417 0.6330 0.4328 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7419 -0.0151 0.7712 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6368 1.6912 1.1053 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 1.5363 0.8579 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 -1.7994 1.4639 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 0.3244 1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 -0.4951 1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5927 0.4248 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 0.2188 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4236 1.4962 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2608 -0.3251 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1089 -0.8703 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 0.1075 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4559 -1.0941 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7707 1.2723 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 -0.2256 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2868 -0.0228 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1241 -0.3260 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 -0.3270 -1.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0379 3.4555 -1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2024 -0.5334 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0655 -3.4240 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6957 -0.5343 -2.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9882 -0.6374 -1.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8996 4.4475 -1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8542 -4.5672 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6123 1.0765 2.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8758 1.2376 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6731 -0.5113 2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 1.6039 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5178 -1.7184 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4326 2.0973 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9730 0.0468 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3372 -0.1910 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2619 -2.5092 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 -2.1480 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 -0.2563 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9848 2.7531 -2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9966 3.9840 -1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2120 -0.6155 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5699 -3.7624 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3118 -3.1217 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8381 -0.7990 -2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9505 5.0003 -2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9289 5.1607 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9343 3.9332 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1998 -5.4088 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6266 -4.9114 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3684 -4.2433 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7771 1.7521 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5365 1.4802 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7326 0.9967 3.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 17 1 0 0 0 0 2 27 1 0 0 0 0 3 21 1 0 0 0 0 3 29 1 0 0 0 0 4 25 1 0 0 0 0 4 34 1 0 0 0 0 5 18 2 0 0 0 0 6 20 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 37 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 9 40 1 0 0 0 0 10 11 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 20 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 22 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 41 1 0 0 0 0 25 28 1 0 0 0 0 26 30 2 0 0 0 0 26 44 1 0 0 0 0 27 32 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 31 2 0 0 0 0 28 47 1 0 0 0 0 29 33 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 15990801 > 1.2 > 1 21 35 39 7 19 27 31 32 14 25 13 36 26 42 41 38 10 30 2 15 34 40 9 22 23 37 18 17 24 12 20 29 5 3 33 28 16 6 8 11 4 > 42 1 -0.18 10 -0.42 11 -0.23 12 -0.88 13 0.32 14 -0.07 15 0.12 16 0.14 17 0.08 18 0.72 19 -0.15 2 -0.36 20 0.57 21 0.08 22 -0.15 23 0.12 24 -0.15 25 0.08 26 -0.15 27 0.28 28 -0.15 29 0.28 3 -0.36 30 0.18 31 -0.15 34 0.28 37 0.37 38 0.15 39 0.15 4 -0.36 40 0.37 41 0.15 42 0.4 43 0.4 44 0.15 47 0.15 5 -0.57 50 0.15 6 -0.57 7 0.31 8 -0.55 9 -0.55 > 12 > 12 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 5 7 10 11 14 16 rings 6 15 17 19 21 22 24 rings 6 23 25 26 28 30 31 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 00F4001100000001 > 108.6462 > 60.898 > 10554248 39 17095245792051060714 10670039 82 18113616760047549805 11315621 246 18411694422894121783 13383668 90 18411986858200338295 13690498 29 18410290337802458231 13878862 14 15864073213400248660 14068700 675 18259989266775232260 14202776 33 17676766479580028773 14294032 229 17604707747312762532 14856354 85 18260832618464069391 150020 25 17988927751900493438 15183329 4 17967257485802850820 15276724 80 15864072061958785966 15419008 91 18130208411906613272 15510794 2 17632293501915813611 15510800 12 17203063940587858326 1577012 14 17531247227512662704 18335252 114 15791727529777583030 2026 5 17560805429031641751 21033648 29 12974465430673730476 23081809 10 17603301531721680288 23522609 53 17604718741954305505 23576562 1 17678190484286496198 249057 25 17168142317502611288 4107672 100 18408323259575546821 4169191 19 15936416628046162134 44555599 121 16660655033664124308 44880568 143 18343305847012508560 48014 12 17822855265290106949 58902169 19 17240768410713247462 5911458 16 17095534950296976900 9953998 17 9223225239642527421 999808 66 17275109444324346671 > 642.34 29.07 3.53 2.32 23.46 0.03 -1.78 -9 -10.17 -13.61 -2.06 6.9 0.15 2.78 > 1355.938 > 361.1 > 2 5 10 $$$$