11179795 -OEChem-04242421423D 66 69 0 1 0 0 0 0 0999 V2000 -3.5425 4.4329 -0.0605 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2661 0.9012 1.6117 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7878 3.3936 1.2485 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 -0.3316 -2.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5039 0.9573 -0.1704 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 1.6945 -0.1433 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 -0.1825 0.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 2.2844 -0.4353 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4875 1.9600 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8552 0.6931 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 -0.0784 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1171 3.1223 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1534 0.6709 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 -0.6631 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 -0.9663 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1113 -0.6420 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 0.0693 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 1.3612 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 -0.3730 -1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 -2.3557 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9022 0.5007 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3529 -2.0522 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6180 -0.7135 -2.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5181 -0.2248 1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8692 -2.9724 1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8047 -3.0752 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0735 0.1977 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4067 1.7784 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 -4.3101 1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 -2.2326 2.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4155 -4.4129 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1267 2.8171 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7935 1.2363 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 -5.0305 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3201 2.5459 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5086 2.8045 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4515 1.7455 -2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2044 2.7709 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1881 0.9388 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6529 0.1257 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4990 -0.6890 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4613 -0.7235 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6316 4.0742 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6168 2.5993 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5086 -1.4762 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 3.8904 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 2.1974 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2993 -2.0664 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6068 -2.7643 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3373 -2.4499 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4245 0.2206 -3.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6982 -0.8983 -2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1223 -1.5198 -3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 0.2208 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 -1.2671 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8987 0.3198 2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 -2.6113 -2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4638 -0.8123 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 2.0064 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3513 -4.8057 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -1.1775 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5101 -2.6641 3.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 -2.3020 2.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2387 -4.9737 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 -6.0722 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8818 3.3560 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 3 12 1 0 0 0 0 3 46 1 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 13 2 0 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 18 47 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 26 57 1 0 0 0 0 27 33 1 0 0 0 0 27 58 1 0 0 0 0 28 32 2 0 0 0 0 28 59 1 0 0 0 0 29 34 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 34 2 0 0 0 0 31 64 1 0 0 0 0 32 35 1 0 0 0 0 33 35 2 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > 11179795 > 1 > 1 44 28 37 5 23 22 12 16 20 39 36 15 14 42 34 30 43 8 11 29 21 35 40 18 26 32 10 41 4 9 27 19 31 17 13 7 33 3 38 25 6 24 2 > 39 1 -0.18 11 0.37 12 0.28 13 0.41 14 -0.15 16 0.2 17 0.12 18 0.16 19 0.57 2 -0.18 21 -0.14 24 0.3 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.14 31 -0.15 32 0.18 33 0.18 34 -0.15 35 -0.15 4 -0.57 45 0.15 46 0.4 47 0.15 5 -0.84 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 64 0.15 65 0.15 66 0.15 7 -0.48 8 0.37 > 8 > 9 1 3 acceptor 1 3 donor 1 4 acceptor 3 16 22 23 hydrophobe 3 5 6 13 cation 5 5 8 9 10 11 rings 6 20 25 26 29 31 34 rings 6 21 27 28 32 33 35 rings 6 6 13 14 15 17 18 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00AA971300000001 > 155.6781 > 45.671 > 10190206 1 18267575999726996334 10369192 42 18260274057075460692 11007060 377 18268992171156777920 11135609 201 18411696616810065897 11135926 11 18337665317732272965 11421498 54 18058734593811835929 1200032 147 17345492417987008379 12047536 79 17981633485205687249 12293681 160 17846503633977246352 12342043 65 13468973018031913493 12516196 113 9439404614383437060 12788726 201 17758097582172576090 13383668 90 17845662559406676396 13726171 33 17701552718665902113 13782708 43 13624072151397443496 14790565 3 18410573977015483204 15664445 248 17838904733077547550 16628084 112 18045782291967878070 19319366 153 18341612594867800737 20505436 4 18059859446284949047 21033648 29 18340483486742435384 21421861 104 18046905970231617658 21424621 283 18412545435808401872 21756936 100 18341890843944420062 23559900 14 17764307245983714295 3178227 256 18262518075089342266 3411729 13 18336831870781091511 376196 1 18201433705738025758 38695281 34 18411418393197567902 4058900 60 18334861576082526726 437815 12 9871753468503115331 4516262 110 18410569557689672005 5776283 40 18267888115480418742 59755656 520 18335419110240579902 613672 6 10879996899695469204 79837 15 18263924508683792018 9658208 31 18340487893573767224 > 697.34 14.45 5.72 1.66 1.61 4.1 -0.02 -17.04 -1.5 1.81 -1.15 -1.07 0.97 -1.01 > 1493.129 > 390.9 > 2 5 10 $$$$