4849582 -OEChem-05082415203D 50 53 0 0 0 0 0 0 0999 V2000 -7.2493 -0.0379 2.5059 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4537 -1.8370 -2.3280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0829 -2.1088 0.4370 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2156 1.3451 0.7652 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 3.1772 -0.7376 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6535 1.4301 -0.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2319 0.4072 -0.1103 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1419 -0.7774 0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 0.9036 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 1.2070 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1391 2.1262 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2399 1.9734 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 -0.0177 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 0.1350 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6413 -1.4657 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5209 -0.0988 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 0.7421 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4010 -0.5564 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 -0.4141 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 0.1499 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8811 -2.1235 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6841 0.6334 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4784 -0.9525 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3531 0.3585 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0165 -1.3757 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9216 -0.0150 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5212 -0.6387 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7270 -1.4338 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8385 -0.8095 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0444 -1.6048 -1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1001 -1.2926 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2452 2.9713 -2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 2.6939 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 -0.8484 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 -0.5829 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 1.6351 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 -1.3108 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5321 -0.7013 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 -0.0714 2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9629 -3.1856 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6213 1.6968 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7787 -1.5430 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9860 -1.8655 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8156 0.5504 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6729 -0.5712 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2659 -1.9805 -2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1258 -1.4256 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 2.7359 -2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 3.8951 -2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 2.1668 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 5 11 1 0 0 0 0 5 32 1 0 0 0 0 6 24 2 0 0 0 0 7 16 1 0 0 0 0 7 18 2 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 42 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 19 2 3 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 26 1 0 0 0 0 22 41 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 45 1 0 0 0 0 30 31 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > 4849582 > 1 > 2 152 155 143 126 30 73 33 35 92 48 144 116 85 129 141 115 135 15 17 83 4 74 106 113 57 72 78 66 3 18 154 14 153 130 34 86 124 99 121 13 156 82 138 90 104 125 38 101 133 10 22 23 149 67 120 112 142 87 139 150 137 28 128 55 61 70 19 36 60 79 122 119 51 54 147 88 16 140 47 100 1 20 118 80 134 94 148 63 69 127 64 77 146 62 45 117 56 132 75 108 103 27 107 50 145 43 12 68 46 98 11 42 31 49 71 24 84 109 151 44 52 7 114 136 76 157 102 40 110 53 81 26 58 32 9 39 91 97 6 8 105 29 89 96 131 37 41 21 93 65 59 111 5 95 25 123 > 45 1 -0.18 10 0.08 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.04 16 0.23 17 -0.18 18 0.33 19 -0.11 2 -0.18 20 0.34 21 -0.15 22 -0.15 23 0.12 24 0.57 25 -0.15 26 -0.15 27 0.18 28 0.18 29 -0.15 3 -0.08 30 -0.15 31 -0.15 32 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.57 7 -0.57 8 -0.55 9 0.03 > 8 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 3 7 15 16 18 rings 6 15 16 21 22 25 26 rings 6 23 27 28 29 30 31 rings 6 9 10 11 12 13 14 rings > 32 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 0049FFAE00000002 > 122.0108 > 45.759 > 10 15 12751242497606938507 10076449 9 18040714770785038821 10162869 55 18259705606566437332 10190206 1 16298381327978392741 10299344 5 18131915965937363986 10533779 47 13182754657632356772 11061554 47 11530480060900648974 11135609 99 17774718779153080039 11135926 11 17603874377374795011 11181472 205 11097855160932383786 11273773 42 10881399846899756297 11497681 19 18410573942913967198 11672396 167 17969216752028161938 12082328 90 17821445729783912063 12522641 24 17774718770996078488 12539745 222 17560805394634551313 13974486 27 16410724894925325615 14068700 675 18060422434745688529 14118638 360 17168422659045351352 14344974 52 14418423230002895011 14428016 86 8935003672278686432 150020 25 16660647379610123252 15198563 99 17386001724251376684 15247644 1 17346599681609365359 155225 1 11530476732152826791 15690457 1 18273495667884424082 15706992 2 8358257085432822803 15776043 110 13901909990656122786 1818759 1 18131072636398219070 18603816 31 17703782670228521375 2026 5 18340769226621923822 21267235 1 18261115184077597985 21792938 703 18192991737207291739 21792961 116 17095243614085559793 22224240 67 11600008756492443081 232437 2 18202003235054051178 23389318 12 18333734633200147460 23576562 1 16298959791248036063 249057 3 16009039409963489826 306946 40 15936692666644238156 3178227 256 13470689260903439994 3711267 37 9007061296113334539 397638 26 12895067435797754351 3991529 128 12751232658349047746 4339292 15 18334008368651097882 44389302 135 17774723053268876262 44802255 64 15357693098721022611 4516262 110 8646501695691742409 5219985 9 18341895199189367137 54039377 194 18410856590585788639 5470011 282 17312828190799552710 57303763 39 16916778661167714574 5758199 1 9439407930303904969 5937810 71 15574984028335976031 59682541 35 14117519843868841282 5969126 39 18261107452524886317 6081469 158 17530683208813887742 9953998 17 12895348902585664797 9962374 69 18272647978705092776 > 638.56 37.11 2.46 1.56 27.94 1.14 -0.22 -26.29 -3.99 0.05 -1.22 -4.08 -0.03 -2 > 1361.736 > 356.7 > 2 5 10 $$$$