69911046 -OEChem-04232414243D 56 56 0 1 0 0 0 0 0999 V2000 2.6135 1.7005 0.3306 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6659 0.2079 1.5942 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8975 0.2560 -1.4972 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.6713 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6201 1.0816 -1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 1.7210 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 1.0022 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 2.3846 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0149 0.3814 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6501 -0.2283 -0.8559 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3265 0.5346 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1429 0.2719 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 -1.7721 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4537 -2.4009 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4348 -0.3157 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4904 2.1456 1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 -3.9202 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5702 -0.4033 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1477 1.2082 2.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 -4.5464 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8323 -0.9799 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5651 2.6820 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 1.0598 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9303 1.6969 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 0.0781 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4748 2.2919 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 0.7051 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 2.0072 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4414 0.4022 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8650 2.4024 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8551 3.4179 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 -0.6159 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3482 0.9924 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8684 -0.0962 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8090 -0.3501 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3558 1.2675 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5656 -1.9975 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0607 -2.2373 -1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -2.1549 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1626 -1.9855 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7597 0.2993 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2264 -1.3170 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 3.0550 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3887 -4.1727 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -4.3522 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7877 0.5939 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2628 -1.0319 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7795 1.2267 -1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 -0.2725 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2736 1.2022 3.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 -4.3373 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -4.1603 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 -5.6325 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6545 -1.9900 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1820 -0.3548 -0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6317 -1.0350 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 11 2 0 0 0 0 2 19 1 0 0 0 0 3 10 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 M END > 69911046 > 1.4 > 1 25 5 31 13 27 30 84 7 64 82 85 81 73 9 57 52 40 34 3 49 36 74 53 45 47 28 4 56 12 66 33 14 17 71 50 70 65 6 42 22 2 38 51 76 41 80 62 48 8 26 68 67 77 37 59 60 78 23 72 29 35 61 24 83 15 58 32 44 19 21 16 86 46 20 10 18 63 43 69 39 54 75 11 79 55 > 12 1 0.05 10 0.45 11 0.01 16 -0.3 19 0.08 2 -0.57 3 -0.99 43 0.15 48 0.36 49 0.36 50 0.15 8 0.26 > 13 > 6 1 20 hydrophobe 1 21 hydrophobe 1 3 cation 1 3 donor 3 1 2 11 cation 5 1 2 11 16 19 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 042AC20600000001 > 1.5982 > 30.448 > 10316853 100 18334580161346693211 10638233 991 8502382140124724375 114674 6 18409725128111040714 12596602 18 17203326771443534051 12778500 126 17632021858076922609 13533116 47 18272934925496531761 1361 2 18408325484596057043 14251740 57 18337954485307056007 14617045 38 18410018736285719847 15110567 62 18410013204389220639 15183329 4 16805318899838881797 15419008 42 17824799184957497287 15475509 35 18343018861254334595 1768 124 18409728508967642759 17859628 70 18410573959603245620 1979834 28 18409158922540214987 20397935 70 18409730681883114109 20645477 70 18040155140657240805 20775530 9 17978503140281593366 23466295 7 16828969089514066150 239999 70 17531251702884877092 345986 75 17774436058466827889 465052 167 17530959202921991041 58260988 521 18266718231467372274 86090 222 18260271828452216419 960060 61 14996280319003030413 > 417.23 17.21 3.99 1.54 54.87 6.24 0.64 5.29 2.49 -5.92 0.24 -1.98 -0.94 1.18 > 794.818 > 255.7 > 2 5 10 $$$$