101769204 -OEChem-12282220053D 56 59 0 1 0 0 0 0 0999 V2000 -1.3444 -1.8742 -1.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 2.7568 -0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9089 3.4668 -1.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0297 2.4412 0.6341 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4391 -0.6207 -0.6527 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1361 -0.4033 0.7078 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3715 0.9529 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 0.6827 -0.4714 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6408 -1.9253 -0.5368 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8182 -1.6381 1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -2.2076 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 0.4692 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3331 2.1480 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5229 1.1073 2.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4096 -3.0476 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -0.7859 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1564 1.5108 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 -0.9869 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 1.3123 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 0.0626 -0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 -0.1817 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 2.4222 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8270 -0.9028 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3407 -1.0754 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 -1.7718 1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4579 -1.9115 1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 -0.5728 -1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2239 -0.2756 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9225 1.4136 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6261 -2.3726 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 -1.4067 2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 -1.7159 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 -3.2740 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 3.0884 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9751 2.0666 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9848 2.2111 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 1.0665 3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7649 0.3269 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0040 2.0712 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4804 -2.8449 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4273 -3.1636 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8849 -4.0043 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 -1.9677 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 3.3783 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3329 -0.7945 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 0.7426 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 -1.8872 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6236 -0.3366 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5501 -1.6589 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8075 -0.0919 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 4.2092 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5046 -2.7660 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7236 -1.2012 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9364 -0.9310 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8727 -2.4131 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7190 -2.5033 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 44 1 0 0 0 0 3 22 1 0 0 0 0 3 51 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 101769204 > 0.8 > 2 6 28 25 13 30 5 16 26 12 14 27 21 31 3 20 24 1 22 17 8 19 4 15 29 11 9 10 18 7 23 > 17 1 -0.36 12 -0.11 16 0.08 17 0.08 18 -0.15 19 0.09 2 -0.53 20 -0.14 21 0.14 22 0.63 3 -0.65 4 -0.57 43 0.15 44 0.45 51 0.5 8 0.11 9 0.28 > 5.8 > 11 1 1 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 22 anion 3 7 13 14 hydrophobe 4 21 23 24 25 hydrophobe 6 1 5 8 9 12 16 rings 6 12 16 17 18 19 20 rings 7 5 6 7 8 9 10 11 rings > 26 > 4 > 0 > 0 > 0 > 0 > 1 > 13 > 0610DFF400000002 > 84.8964 > 56.543 > 10074138 170 17760063148491728968 10675989 125 16317511430243213796 11315181 36 18412819183948899918 12107183 9 18339364054591876344 12403260 363 18342173423033895407 12422481 6 18201429282222449776 12553582 1 18339372872301789662 12633257 1 18411991234180759236 13004483 165 17771905202244913623 13009979 54 18201726201099580018 13140716 1 18341336664219388365 13224815 77 17916315011653691933 13540713 5 18268435800681953493 13583140 156 18113337514126697351 14178342 30 18130514058484173967 14223421 5 17985560072302029525 14420673 8 18337674101378769170 14466204 15 18340489963251923626 14790565 3 17834120019614943196 15042514 8 18192711142798563876 15209289 33 18113902658508038690 15442244 35 18341337785263836165 16110190 28 18412823582496246146 17349148 13 18060135461872663373 17492 89 18191587668915727987 17780758 139 18343578513026320338 1813 80 17676480675318559388 19078846 21 18411709794027926452 20600515 1 18201164256606693828 21033648 29 17131560440095956098 21360443 120 17970636419050035460 21403212 168 18263930926256489057 22122407 14 15338825470297855898 22950370 63 18334294254474942174 23198884 109 10015571823274100082 23366157 5 18117002298041110844 23559900 14 18115019817992773588 25147074 1 18269562791452395628 2748010 2 17911555050324803407 2838139 119 12319729272731150242 3117164 225 18343577435105736104 312423 11 18267593591949671503 335352 9 18410572842896230197 392239 28 17418370299022704138 4409770 3 17826220809709647332 484985 159 17603589634102571443 5104073 3 18341904029457147865 5486654 36 18187369839163552210 559249 180 18334573495509411755 56633871 153 18269554953527905350 7097593 13 18339645666922754484 9953998 17 18270670975573930994 > 511.59 11.79 3.39 1.47 22.04 1.21 0.44 -7.42 5.94 -0.33 -0.27 -0.47 -0.36 -1.95 > 1101.832 > 285.2 > 2 5 10 $$$$