3045392 -OEChem-05102419283D 41 44 0 1 0 0 0 0 0999 V2000 -0.3860 -4.7357 1.2239 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 2.3532 0.5910 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.6350 1.6109 0.4051 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3037 1.5865 -0.9912 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3177 0.4331 0.7374 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8240 1.6827 1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8099 1.6777 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9527 0.3927 -1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 -0.8713 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 -0.8860 -1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7859 0.6607 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1694 2.2697 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0854 -2.0722 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2789 -2.0967 -1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 0.0460 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 1.4816 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 -3.2706 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 -3.2832 -0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 0.2544 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 1.6900 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4586 1.0765 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 2.5632 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 2.5027 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2979 0.3460 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1452 0.6803 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5639 2.2560 2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3257 2.2547 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 0.6805 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 0.5651 -2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 0.2910 -2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9171 2.7738 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1651 2.7788 2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 1.2352 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 -2.0668 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 -2.1219 -2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 -0.5935 1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3713 1.9894 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5068 -4.2108 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -0.2223 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7168 2.3325 -1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5019 1.2395 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 2 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 3045392 > 0.6 > 1 8 6 7 3 4 2 9 5 > 27 1 -0.18 10 -0.14 11 -0.14 12 0.27 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 5 0.29 6 0.27 7 0.27 8 0.14 9 -0.14 > 2 > 5 1 2 cation 5 2 3 4 6 7 rings 6 11 15 16 19 20 21 rings 6 3 4 5 8 9 10 rings 6 9 10 13 14 17 18 rings > 21 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 002E781000000001 > 63.26 > 25.591 > 104564 63 18267586999153805174 10764073 3 14035978949303935316 107951 10 18339942432468660870 12532896 13 18341335521942515508 12553582 1 17761492891211310554 12592029 89 18193559965057918737 12788726 201 18197214960725539367 13134695 92 17188972857127110055 13140716 1 18267581308327387122 133893 2 17764300648613098253 13681431 1 17260466968429625061 14178342 30 18264474248166981336 14817 1 18052851265963120079 14955137 171 17482550785231821706 15309172 13 18335983060594625656 15906896 17 18341619268772374383 16752209 62 18267567152162541439 16945 1 17988072404567925341 17138139 8 17841111668094453447 17868525 174 17256258562538265475 17980427 23 16259518822948578481 1813 80 17120324810002616574 18785283 64 18046633308707256890 20645476 183 18412267233301345652 21041028 32 17545615907531336411 21120745 212 17760390063473123916 21524375 3 18271243811608591825 22956985 138 17900552168308959147 23419403 2 17337927756080653543 23557571 272 17908120420464691760 23558518 356 18126837416155137257 23598288 3 18125171665087472764 298252 57 16845006810444360413 3729539 64 17762650312104763422 394222 165 17557148298648554257 4340502 62 18198638644454906401 458136 41 18194411000137891521 4921388 177 18339369668725724188 576247 118 17692531534506286862 5845 1 10914902493614158380 59755656 520 18412266112567984964 6786 2 17981082710286615087 81228 2 18124299756213129545 81539 233 18196657285314074529 8272917 22 17978515235041491097 9981440 41 17273671313459308472 9999458 23 18122076298893795036 > 429.06 5.72 4.6 1.59 6.17 6.12 0.29 -4.97 -0.77 -4.59 -1.28 -0.61 0.11 -1.31 > 931.682 > 235 > 2 5 10 $$$$