19630018 -OEChem-05102413193D 49 51 0 0 0 0 0 0 0999 V2000 9.3056 -1.3282 -0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9505 2.0213 0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1167 -2.0109 0.6168 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 -0.0972 -0.1527 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2911 -0.1007 -0.0724 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6220 0.1340 -0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6210 0.0394 0.1743 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 0.6131 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 0.1401 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5298 -0.6756 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1485 1.6652 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 -0.9121 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 1.4287 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4573 0.8593 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 0.2580 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1319 0.8231 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 -0.8603 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4963 0.8555 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9482 2.2323 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0497 -0.8051 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0278 -1.3954 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7841 0.3204 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9254 -0.5654 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4757 -0.8905 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8307 -1.5785 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3192 0.7391 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3026 -0.6763 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1700 -1.2236 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6813 0.9903 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1919 -1.5107 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 2.6746 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2158 -1.9211 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8317 2.2960 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 -1.0758 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9881 -1.3283 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3037 1.7296 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7054 2.1064 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3772 2.7750 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1504 2.8309 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2313 -2.2669 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5301 0.8275 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9417 1.0423 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5368 -2.6109 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6414 1.5601 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2389 -1.2247 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4764 0.3498 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0678 -0.7242 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9402 -1.9707 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0653 1.9951 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 27 1 0 0 0 0 2 16 2 0 0 0 0 3 24 2 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 14 2 0 0 0 0 6 24 1 0 0 0 0 6 42 1 0 0 0 0 7 28 2 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 28 1 0 0 0 0 25 43 1 0 0 0 0 26 29 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 19630018 > 1 > 1 2 3 > 43 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.3 15 0.09 16 0.54 17 -0.15 18 -0.15 19 0.06 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 0.09 24 0.54 25 -0.15 26 -0.15 27 0.28 28 0.16 29 0.16 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 4 -0.55 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.51 6 -0.37 7 -0.62 8 0.09 9 0.12 > 8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 6 15 17 18 20 21 22 rings 6 7 23 25 26 28 29 rings 6 8 9 10 11 12 13 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 7 > 012B87C200000001 > 109.3439 > 50.754 > 10 15 16630527340777613093 10050765 1 18122908625333551085 10076449 9 14562528483677029359 10162869 55 14189567542792969969 10299344 5 17749107789986911225 106641 1 17704071802350743422 10674148 151 18187081767248703585 10883706 142 14764629707594199252 11135609 127 9727335945549331298 11135926 11 18410003339456127223 11315181 36 11241964881641160903 11672396 167 12613293341424804464 12013929 2 18412544289173147737 12082328 90 13623799528263751055 12539745 222 18131073688517858473 12643181 29 18040157344819443499 13885169 127 18412546488328531929 14118638 360 16298374726687251561 14150022 121 17703516498241677817 14251764 46 17918555726067056706 14344974 52 12035740829397084430 15247644 1 17313104154964452363 15301273 46 18272650147389290201 15510794 2 18341613694469268262 155225 1 10375872978464848403 16067689 302 18271810056846960830 1754911 235 11314308360579773795 1818759 1 17385726889246040898 18335252 98 18413107239342944382 18643901 69 18040152912117359605 19301679 30 17274271522364707628 20105231 36 18202289061972265502 21150785 3 12829488155665033817 21267235 1 18408885135771573076 21315763 28 18342459275114971785 21362267 313 11023566661226039734 21792934 111 18130783469119445816 21792961 116 18337946810274371005 22224240 67 17560801048169624367 232437 2 18408886239203563219 246663 6 18186803577784700200 249057 3 15430042084150151071 3178227 256 17847059991440652148 33684 2 18334575737313515739 4073 2 18042410299931559811 439807 62 18261111864368519330 54039377 194 15936414459973998067 5758199 1 11167947957181201949 57828716 8 17918266576960274159 59521270 166 17603580799718196927 6126387 218 18131072615508425505 67123 10 18411700989281691708 > 559.27 36.3 1.75 0.79 1.73 0.28 0.01 -13.33 -6.97 0.86 0.11 -0.5 0.02 0.9 > 1208.957 > 304.3 > 2 5 10 $$$$