60378797 -OEChem-04182417063D 41 43 0 0 0 0 0 0 0999 V2000 -4.4572 -2.3982 0.1731 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0361 -1.6829 -0.1752 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9869 0.9891 -1.8055 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1686 1.9889 0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 1.0996 0.4931 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1285 1.0384 -0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0592 0.1117 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 0.0350 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0834 -1.2909 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6642 1.8195 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 0.7471 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6475 0.7369 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1971 -0.3669 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6645 -1.3314 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 -1.3450 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8618 -1.9952 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 0.8857 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4899 0.9538 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9587 0.7821 1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2508 0.4950 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4924 0.4086 1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3341 -0.3726 -1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 -0.4588 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9965 -0.8494 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 2.4729 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 2.4826 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 1.8360 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2473 -0.1605 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1958 -0.7502 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4757 -1.9781 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2343 -0.8382 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 -1.9290 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8191 2.0087 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 -3.0847 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 0.0942 2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 0.3203 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 1.7065 2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 0.8612 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 0.7074 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -0.6763 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0920 -0.8300 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 24 1 0 0 0 0 3 12 2 0 0 0 0 4 18 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 33 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 M END > 60378797 > 0.8 > 1 66 6 58 46 52 24 50 69 72 59 74 29 16 64 40 34 49 11 10 60 71 22 55 47 26 33 70 35 32 42 20 30 68 45 9 18 25 38 7 56 43 54 4 61 53 8 57 31 5 67 19 39 63 65 73 41 36 75 44 23 62 48 27 12 13 14 17 37 2 28 15 21 51 3 > 32 1 -0.33 10 0.44 11 -0.15 12 0.54 13 0.06 14 0.23 15 -0.15 16 -0.15 17 -0.14 18 0.57 19 0.3 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 27 0.15 3 -0.57 32 0.15 33 0.37 34 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.66 6 -0.55 7 0.12 8 0.09 9 0.1 > 4.8 > 6 1 3 acceptor 1 4 acceptor 1 6 donor 6 17 20 21 22 23 24 rings 6 7 8 9 11 15 16 rings 7 1 6 7 9 13 14 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03994EAD00000001 > 84.2824 > 30.452 > 10299344 5 17822012004042150346 10319926 262 18341045307002750563 10674148 151 18260546702538381674 11273773 46 18270124483582292518 11488393 25 14130157561778404712 11524674 6 17846778516374810639 11545043 162 18341330093499395187 11796584 16 18413672422326029086 12166972 35 18334580191611956845 12236239 1 17821731649735555429 13782708 43 17987799760471665279 13914758 101 15697726908663029995 14251758 9 18410572898783318135 14251764 18 18410574015722754556 14341114 176 18340206387735791409 14420673 8 18408605846675032498 14528608 73 11891325470030196426 14840074 17 14345792764484462451 14856354 85 16950288425228553315 14955137 171 17968101957898722893 15183329 4 18334011691995747395 15348495 7 17988357190779668650 15537594 2 17530956969623296146 15788980 27 17775284997186177829 15799311 1 17167870746187729522 17844677 252 18337957891047427265 1813 80 17313096475910501420 20511986 3 12535353350738376657 20567600 75 18131071528106298109 21267235 1 18113904905403434995 21279426 13 18272656705582772735 21315763 191 17603864533241251610 221357 26 14273451466940706510 2215653 11 17917715686546428380 22950370 63 17458341961612435492 23402539 116 17988917890734898013 23522609 53 17604735290341998060 23559900 14 18270675480082319344 23569943 247 17314215675383623954 24893992 56 18343864412737562017 3004659 81 18334860524453712860 38695281 34 17846499223125591263 4072396 5 16415766336078784508 4073 2 18042408117982372984 4325135 7 9439403536140755163 465052 167 18412549829701928878 5104073 3 18340769359221890049 5207 217 8574710208868085994 5265222 85 18196664101701032246 5385378 56 18269845207607367843 54039377 194 17096356243340407018 5486654 2 8718823197625715961 559249 180 18408322185712630663 59755656 215 18412263900427543791 59755656 520 18410006646670167391 7226269 152 18060422413149188177 8988823 20 15482667988221842962 9965369 4 18409729560717282379 9995097 60 18273498974587320447 > 468.78 17.37 1.97 1.21 3.59 0.47 -0.16 3.49 -1.51 -1.74 -0.05 1.29 -0.16 0.56 > 993.766 > 264.9 > 2 5 10 $$$$