46499303 -OEChem-04242406313D 51 53 0 1 0 0 0 0 0999 V2000 -9.8746 -1.9942 -0.0159 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 0.9876 -0.6547 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0588 1.0856 0.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -1.0636 0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9248 -2.7361 0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2663 -0.2018 1.0843 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5757 0.1527 -1.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 -0.9111 -0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 1.2363 -0.3561 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 0.8575 -0.1103 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9326 -0.6533 -0.4470 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0019 -0.6365 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 -1.5457 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 1.2557 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 0.1776 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 0.3526 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 1.6313 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9300 1.4011 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4802 0.3653 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1640 0.5533 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2364 2.5217 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 2.7096 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3370 -0.1847 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 1.8298 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2078 -0.6918 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2677 1.0106 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 -2.1040 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3552 -1.4795 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4152 0.2230 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4589 -1.0221 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1867 -3.1269 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3075 -0.9998 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7202 -0.0029 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1539 -1.6528 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4406 1.2273 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1950 2.4644 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 -0.4815 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 3.3729 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5059 3.7021 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 2.2069 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7645 2.8593 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3565 -1.0547 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2449 1.9780 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 -2.5762 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 -1.7051 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3753 -2.4471 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2674 0.5920 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0463 -3.9343 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1621 -2.6646 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2137 -3.5582 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1470 0.0883 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 14 1 0 0 0 0 3 18 1 0 0 0 0 4 15 1 0 0 0 0 4 27 1 0 0 0 0 5 13 2 0 0 0 0 6 23 1 0 0 0 0 6 51 1 0 0 0 0 7 23 2 0 0 0 0 8 13 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 40 1 0 0 0 0 10 24 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 23 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 24 41 1 0 0 0 0 25 28 1 0 0 0 0 25 42 1 0 0 0 0 26 29 2 0 0 0 0 26 43 1 0 0 0 0 27 31 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 30 2 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 46499303 > 1 > 4 31 67 69 53 60 58 86 63 64 43 29 90 59 68 12 88 10 45 91 57 89 17 48 8 75 79 27 46 94 85 13 71 87 73 80 56 7 55 83 74 26 42 38 62 76 21 6 81 82 36 32 77 61 70 78 66 20 23 51 92 16 50 72 93 2 25 34 41 11 54 84 18 28 47 39 65 15 5 40 1 22 49 24 44 37 3 35 9 19 52 33 14 30 > 40 1 -0.18 10 -0.49 11 0.29 12 0.06 13 0.72 14 0.08 15 0.08 16 0.64 17 0.09 18 0.42 19 -0.15 2 -0.37 20 -0.14 21 -0.15 22 -0.15 23 0.66 24 0.3 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 -0.15 3 -0.36 30 0.18 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.4 41 0.06 42 0.15 43 0.15 46 0.15 47 0.15 5 -0.57 51 0.5 6 -0.65 7 -0.57 8 -0.66 9 -0.41 > 10.4 > 12 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 6 7 23 anion 5 2 8 11 13 16 rings 6 14 15 17 19 21 22 rings 6 20 25 26 28 29 30 rings > 31 > 0 > 1 > 1 > 0 > 0 > 1 > 5 > 02C585E700000004 > 78.9739 > 60.995 > 10076449 9 18334295366349368973 10119406 146 18260835891139803259 10162869 55 18113901568324648484 106641 1 17561079207763982408 12498461 61 18412257333755208266 12643181 29 18333732437617641691 14279260 333 18343301462462257247 15183329 4 18333726931975723235 15849732 13 17458065976010163373 16067689 302 18271247127825030839 16628084 112 18189046500234002163 1818759 1 18131355198006443532 19841028 212 18337952264972884434 20721686 56 18336552633862507763 21130935 74 18056762031898357442 21267235 1 18410856582022312177 232437 2 18410856547709695782 23524908 199 12685082663067361144 23559900 14 18269269226264696033 306946 40 14490478634309278948 335352 9 18335704961361417901 3383291 50 18412263943667808859 444769 64 18412549834276821787 54039377 194 18411138070115728271 5758199 1 10519988162689089149 59682541 35 17561078103772582580 6138700 20 18410293610614828565 67123 10 18413108360086808836 9953998 17 14764624227221639997 9962374 69 18409444821565796956 > 599.4 34.86 2.69 0.83 31.5 0.62 0.02 15.56 0.71 -2.3 0 0.18 0.03 -1.01 > 1249.268 > 342.4 > 2 5 10 $$$$