49786838 -OEChem-05052419153D 51 53 0 1 0 0 0 0 0999 V2000 -6.8286 3.0353 -0.6505 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9507 -0.7909 -2.7119 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 0.2236 1.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0183 1.2002 -0.6322 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 0.1581 -1.2476 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 -1.0427 -0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 -3.4261 1.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1550 0.6287 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7837 0.2886 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2225 1.1139 1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9237 -0.7172 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3620 0.1070 1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9784 -0.2354 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 1.6753 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 0.4915 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 -2.2883 0.4839 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3110 -1.3107 1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 -1.6587 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 -0.5500 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1945 -0.2197 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2096 -1.6250 -1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 0.9839 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5723 -0.4166 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4463 1.9908 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3871 0.5903 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8242 1.7939 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.2902 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0355 -0.1342 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 1.2015 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6306 2.0767 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7699 1.2845 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5204 -1.6807 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3885 -0.8885 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1333 0.5129 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -0.8087 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4827 0.6503 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7444 -1.0084 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 1.9257 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 2.5984 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 1.3874 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6777 -2.7146 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3369 0.4482 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 -0.8555 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8795 -1.8665 2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0538 -2.0347 -2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 -4.1459 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 -3.8534 1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5611 1.1551 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0220 -1.3510 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9938 2.9238 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4590 0.4226 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 15 2 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 40 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 5 42 1 0 0 0 0 6 18 1 0 0 0 0 6 19 2 0 0 0 0 7 16 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 M END > 49786838 > 1.2 > 1 57 75 41 44 32 16 65 113 14 137 45 47 115 11 71 72 33 128 85 73 29 95 27 20 46 130 105 134 112 120 26 10 37 100 110 25 23 106 76 104 117 108 28 54 103 78 142 66 8 12 2 61 7 62 56 140 96 87 102 121 55 69 70 36 143 83 74 107 93 64 89 131 114 6 49 139 81 53 59 22 99 91 138 101 38 111 40 116 129 60 39 3 135 126 42 141 109 48 118 94 68 125 5 122 132 31 30 133 13 90 52 84 19 97 18 63 24 21 4 34 136 79 77 92 80 98 82 35 17 9 123 124 127 15 51 86 88 67 119 58 43 50 > 29 1 -0.18 14 0.3 15 0.69 16 0.45 17 0.14 18 0.05 19 0.44 2 -0.08 20 -0.14 21 -0.11 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 3 -0.57 4 -0.73 40 0.37 42 0.37 45 0.15 46 0.36 47 0.36 48 0.15 49 0.15 5 -0.49 50 0.15 51 0.15 6 -0.57 7 -0.99 > 9.2 > 8 1 3 acceptor 1 4 donor 1 5 donor 1 7 cation 1 7 donor 5 2 6 18 19 21 rings 6 20 22 23 24 25 26 rings 6 8 9 10 11 12 13 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 02F7AFD600000001 > 33.0018 > 40.646 > 10 15 18343300397051924456 10299344 5 16877665665023081456 10319926 262 18337115665061117738 10554248 39 15482681199758159484 10577160 103 13110093457364778514 10674148 151 18113057130657080528 11089746 13 15052016767102035698 11374522 101 17603873286126606420 12107183 9 18113618992987139584 12760667 363 13190341275263847621 13914758 101 18131063852915597566 13941219 33 17312814961978261538 14251758 9 17846505837796537508 14840074 17 15357695309758384290 14856354 85 15574722408254680291 15142383 8 18343018883678782344 15348495 7 18269273629190957448 15799311 1 16515689940253311202 17780758 139 18041840726294471106 20511986 3 16773788226158160430 20567600 254 18342173333182447445 21033648 29 18261971648032798791 21315763 191 17968379043782554926 21403212 168 18187078438970892879 21756936 100 18410567392972861287 21859007 373 18201722799892241844 23424782 7 8286196159017244312 23522609 53 17023769890929125260 2838139 119 17704354364297383297 393628 179 18270949155968918665 4325135 7 11674879996411488342 437815 12 11458432353924239605 4938544 92 18409729603271446283 59755656 520 18187362151383153627 6009941 240 18412827997453711842 6086070 43 16486961930280697154 9995097 60 18201723946853698998 999808 66 13118002184458036889 > 514.99 21.94 2.54 1.76 29.11 0.37 0.64 -11.24 -5.13 -4.83 -0.1 -0.16 0.78 1.66 > 1051.577 > 299.9 > 2 5 10 $$$$