1068170 -OEChem-06201307263D 40 43 0 0 0 0 0 0 0999 V2000 -4.7464 3.0460 -0.1129 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6656 -2.3297 0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9115 2.2503 -0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2407 -2.2173 0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 -0.1230 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 0.0950 -0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 -0.4488 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8183 0.9103 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 -0.3560 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7465 -1.1214 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 1.1317 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3171 -0.9767 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8566 1.8192 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 -1.5447 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 0.6040 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 -0.8118 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 -1.7721 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 0.3763 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3851 -0.0768 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1568 1.3094 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8225 -1.0492 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 0.1753 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 1.4010 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7587 -1.0126 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0852 1.4407 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1530 -0.9727 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8162 0.2539 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4930 -2.0433 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6813 2.8858 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4953 -2.3013 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 1.5233 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 -2.6995 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 1.1330 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4054 -0.4490 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0039 1.9892 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1824 1.0029 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3355 -2.0039 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6201 2.3868 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7239 -1.8959 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9017 0.2847 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 21 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 12 19 1 0 0 0 0 12 28 1 0 0 0 0 13 20 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 18 2 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 37 1 0 0 0 0 25 27 1 0 0 0 0 25 38 1 0 0 0 0 26 27 2 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 M END > 1068170 > 0.8 > 1 2 4 3 5 > 40 1 -0.11 10 0.54 11 0.54 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 0.12 23 0.11 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.24 6 -0.55 7 0.09 8 0.09 9 0.12 > 4.2 > 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 5 7 8 10 11 rings 6 22 23 24 25 26 27 rings 6 7 8 12 13 19 20 rings 6 9 14 15 16 17 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00104C8A00000001 > 97.0211 > 45.763 > 10 15 18260832605230735251 10050765 1 18123753045747189115 100830 39 18409166593616043093 102385 1 14999980325753352755 10411042 1 17977665304697021722 10595046 47 18410853236100156011 10670039 82 18410568466899886297 10730089 173 18412262831555829673 11315181 36 18343022186745873633 11719270 70 18131349692170340326 12236239 1 18411980282504901134 12838862 33 18271228492193249312 13167372 99 18409729543442578016 13533116 47 13901919864584794836 13785724 45 17763180237765072754 14251764 18 18334011704896415135 14933364 13 18409449185157208397 15142383 8 18333731321553489112 15183329 4 18411418393181587977 15419008 145 18188478074508463128 15419008 47 17203321200328094537 15461852 350 17917427666377396239 15604295 49 18129093589089919416 15849732 13 18410575101879962853 15927050 60 18409164437205792619 15961568 22 18408605838649568253 16989713 51 17273967129649033959 19611394 137 17970360415586541531 20157964 124 18341897372648371510 20281389 69 18335137596213576445 21033648 29 18200017573611413048 21150785 3 16343984719353803357 21315763 28 18409448089550203315 21792934 111 18271233964182018944 22224240 67 15646771210383517203 23559900 14 18271801380083945376 255183 451 17914061898319428446 2838139 119 18342452660395844325 3004659 81 18409446986107566416 335352 9 18411984676667674614 350125 39 18411980260571278192 3545911 37 18410292523270677934 397830 11 16154570824713742153 4073 2 17968663825267353762 4098825 35 18409728460799472777 4325135 7 18413107264912112765 4339292 15 16558175138866340431 4340502 62 17167578289554727234 437795 83 18339067183170831517 5758199 1 17676206874783541043 59755656 520 17822006540986681707 6328613 192 18411419518336379849 > 534.02 23.31 2.39 0.65 6.36 0.83 0 6.27 -0.13 1.07 0.16 0.02 0 -0.06 > 1182.43 > 293.2 > 2 5 10 $$$$