46496300 -OEChem-05112403533D 45 47 0 0 0 0 0 0 0999 V2000 -4.4138 -1.4504 -0.9851 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 -2.2811 -0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3571 0.3539 0.0906 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -0.0433 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3491 -0.3280 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3688 0.4089 0.0246 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7781 0.2673 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7790 -0.3799 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0083 -0.0013 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4483 -0.3639 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0164 1.5290 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 -0.7122 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 -1.2043 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0533 0.8463 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0182 0.2347 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2662 -1.5597 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 0.4907 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5504 -1.7316 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2557 2.1435 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2567 1.4964 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 -1.0841 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5807 0.6106 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1110 0.7170 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3636 1.7596 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1902 -0.6390 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 1.6060 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5750 -0.6853 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5628 1.2415 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2486 2.0443 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2924 -1.9122 -0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 1.7838 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8094 -0.2564 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -2.4990 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0031 1.1650 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3422 -1.9980 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6081 -1.7619 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5366 -2.4963 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4418 3.1253 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2218 1.9747 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 0.9365 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 1.7422 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9235 2.7509 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6240 -1.5639 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3959 2.4707 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 -1.6352 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 21 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 4 40 1 0 0 0 0 5 23 2 0 0 0 0 6 26 2 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 15 2 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 11 19 1 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 46496300 > 0.8 > 1 17 14 6 13 21 20 10 11 12 9 18 2 8 15 19 16 5 7 4 3 > 42 1 -0.57 10 0.54 11 -0.15 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 0.09 23 0.3 24 -0.15 25 -0.15 26 0.16 27 0.16 28 0.37 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.37 40 0.37 41 0.06 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.51 6 -0.62 7 0.09 8 -0.14 9 0.12 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 6 6 22 24 25 26 27 rings 6 7 8 11 15 19 20 rings 6 9 12 13 14 16 17 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 11 > 02C57A2C00000001 > 86.3391 > 45.678 > 10 15 18334011684012428923 10050765 1 18122907521447938664 10669705 176 18342741771840322308 10835480 77 18336544924685744541 11135609 99 8502360144616136513 11135926 11 18335410270860814087 11315181 36 18131072628562191089 11638347 137 16443059483682891722 12089408 11 18410853283355378222 12522641 33 16774082869683656950 13726171 33 18120090586176494937 14118638 360 16271656589821399138 14123256 10 18202846547798429104 14150022 121 16733257959156326613 14251764 18 12107786302910669942 14251764 46 18411138034621787994 14428016 248 17676776435303645204 15183329 4 15123791769176318071 15510794 2 18413112753791139895 15690457 1 7997969068177988384 1577012 14 18341322353731561446 15840311 113 18040439915381898044 15849732 13 18408041823079546660 16989713 51 17487890319335618695 17093844 174 17894914019427165713 19611394 137 18042416892299904747 19841028 212 17895752895049315578 20505436 4 18410847768328135774 21150785 3 14333126368777668281 21792961 116 17988645151420629784 22224240 67 16298385777722416178 232437 2 18342458153606307047 249057 25 10663821944027955786 249057 3 15697994163092856440 335352 9 17989200456786035701 3383291 50 11314312737015045209 3711267 37 18272381883590434536 395649 100 18261390109514603091 4073 2 18260552229434090235 4325135 7 18201720647976001964 5758199 1 17530682104274180386 59682541 35 17822014220044847593 636775 72 18337108957219812229 636775 8 14979663435134322565 67123 10 18410293622571270155 9953998 17 17603870009941504851 > 523.98 32.63 1.86 0.8 31.91 0.06 0.02 13.04 1.88 -1.01 -0.14 -0.95 -0.07 0.87 > 1135.152 > 283.8 > 2 5 10 $$$$