24982832 -OEChem-04252406053D 45 48 0 0 0 0 0 0 0999 V2000 -7.0296 2.8581 -0.3711 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9178 0.7808 -0.1652 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 -0.8839 2.7925 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6908 1.6332 -2.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 -0.0848 0.9193 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4743 1.0648 -0.3575 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6294 -1.0018 -0.5595 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 0.2670 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3972 0.0368 1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5427 0.2144 -1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 1.1745 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0114 -0.5843 1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2371 -0.7707 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5016 1.7188 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 -1.9668 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1176 0.3008 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7730 -2.0399 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 2.5701 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 0.1349 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3206 -3.0699 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 -3.2284 -1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 1.1912 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 -4.2463 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 -4.3253 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0678 2.5547 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2932 3.2722 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3780 2.4296 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 1.2830 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4786 -0.3968 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 -0.9220 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 0.1811 2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 -0.8068 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 0.5114 -2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7561 2.1373 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2132 1.1961 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8834 1.2273 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8484 3.2730 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 3.1494 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0411 1.9328 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2684 -3.0380 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0196 -3.3156 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -5.0966 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 -5.2392 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 3.0313 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3681 4.3523 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 22 1 0 0 0 0 2 27 1 0 0 0 0 3 12 2 0 0 0 0 4 14 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 17 1 0 0 0 0 7 19 2 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 M END > 24982832 > 0.8 > 1 24 16 25 23 17 30 26 28 33 7 8 20 18 32 4 21 31 22 19 29 13 6 3 14 9 12 15 11 2 10 27 5 > 33 1 -0.12 10 0.3 11 0.3 12 0.54 13 0.09 14 0.57 16 -0.15 17 0.31 18 0.06 19 0.36 2 -0.08 20 -0.15 21 -0.15 22 -0.01 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 3 -0.57 36 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.66 6 -0.66 7 -0.62 8 0.3 9 0.3 > 5.2 > 7 1 3 acceptor 1 4 acceptor 1 7 acceptor 5 2 22 25 26 27 rings 6 15 17 20 21 23 24 rings 6 5 6 8 9 10 11 rings 6 7 13 15 16 17 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017D353000000001 > 71.7271 > 35.555 > 10305334 12 15073463943317885286 105312 117 18341333370258800702 107951 10 18272654558210362695 10906281 52 18264209124426529161 10928967 22 12532307729753702084 10937287 8 18411699846551469735 11049842 53 18269817758445493050 11443803 9 18335406985326305569 11621639 179 17969786268405680692 11823591 26 18408878517063361653 12107183 9 18263914472331671690 12293681 160 17917996053010302240 12390115 104 18272939315021797273 12788726 201 18120084232917284323 12895836 83 18411419531205645769 12895837 130 18117288153953268916 13150687 139 18338524040967288102 13257819 37 18342741823406147975 13540713 5 18263341690402102962 13911987 19 18342459214690531097 14114211 68 18200317611336601881 14114211 80 18200883881268373889 14187579 7 17903367248952155628 14294032 229 18340774840243756979 1454969 45 18411415138487505093 14790565 3 18341326717603054497 14840074 17 17894632539312275029 15163728 17 18338805524080278269 15198563 99 18125434470142255943 15439362 3 18339362946991356782 15463212 79 18335978765843373826 15475509 35 11021809732161641493 15575132 122 18408041819148725197 15961568 22 17896043131442915581 16988056 13 16968565297093853773 16992828 155 17894901953931388812 18785283 64 17978222760658615083 20101258 96 17832431165000068211 20505436 4 18186237333976667290 20642791 178 18268420244268878251 20693207 138 17487342788102980482 21133410 127 17899139308467917428 21756936 100 17822859796326830648 22122407 14 16444443750919758221 22149856 69 18128253378039240785 22393880 68 18200601423139317110 22620623 9 17987231320990656150 23366157 5 17905602204014557155 23559900 14 17621306950124341979 24771750 20 18198912417827430831 249057 3 18338520738659800070 27425 322 17967819353287434930 312425 83 18266761236721575908 3388396 114 17038960996723891732 3472631 163 18408605872413207524 3552219 110 15361951682832073682 3610482 184 17969799647207630540 38570 142 17822304461535040932 394222 165 18189609441444255675 4015057 19 16271929358751669592 44249763 50 18128530660521383912 45377200 153 15481234255947720597 5219985 13 18408321060241360229 5283173 99 18198341952308605136 531348 171 18338525231174609510 563151 74 15937232444478722997 57527295 17 16199879353578087771 6327066 14 18408321077484760389 633830 44 17748824120888821074 6608658 132 18260540164839021589 6898599 12 18266744760594317852 7808743 9 18410289237515552344 7970288 3 9727628406124301269 > 534.68 13.4 5.02 1.53 2.3 5.05 -0.46 -21.16 4.42 -3.39 1.95 2.07 0.16 -1.36 > 1147.993 > 297.2 > 2 5 10 $$$$