72678342 -OEChem-04252409383D 71 75 0 1 0 0 0 0 0999 V2000 -0.8136 -3.8248 -0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 0.0823 -1.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4684 -0.2629 -1.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 6.2933 1.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5011 -1.6422 -0.7939 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 -0.9212 -0.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5363 1.8591 -0.1432 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 -0.0940 -0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 -1.2967 -1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 0.9837 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -0.5518 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 0.4172 -1.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 -0.5864 -0.7532 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8681 0.7176 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4097 -1.4891 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 -0.5669 -2.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 2.3466 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9494 -3.2202 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6619 -2.9334 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 2.8672 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 -0.5542 -2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3085 -4.7028 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 -2.9247 1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -5.3075 1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1868 -4.2160 2.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 3.1946 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -0.7435 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8766 4.1863 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 -1.1725 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5228 4.5156 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 5.0040 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7602 -0.9173 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3693 -1.2728 2.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 6.7333 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 -1.0400 -2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 -2.1799 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -1.0356 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 0.3301 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 1.3595 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1134 0.6393 -2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 -0.7591 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 -2.4572 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 -1.6912 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 -0.1228 -2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 -1.4931 -2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 -2.6715 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5405 1.9443 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5589 -1.5700 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 -0.0179 -2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3981 -4.8066 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8684 -5.2186 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 -2.6371 2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4616 -2.1031 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7818 -5.5051 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3773 -6.2447 1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2608 -4.2180 2.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6473 -4.3402 3.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 2.8394 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9058 4.5018 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.2397 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 -0.6002 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3768 5.1593 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0779 0.0869 -2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9720 0.1397 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2701 -1.4972 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 -0.6792 2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2179 -2.3323 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4458 -1.0754 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2744 7.7814 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8308 6.1809 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8474 6.7056 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 21 1 0 0 0 0 2 63 1 0 0 0 0 3 27 2 0 0 0 0 4 31 1 0 0 0 0 4 34 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 27 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 20 28 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 30 2 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 28 31 2 0 0 0 0 28 59 1 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 M END > 72678342 > 1 > 1 47 7 71 68 55 25 16 63 65 8 35 12 56 22 62 17 74 54 46 77 33 38 51 45 67 42 57 52 72 5 6 50 29 64 26 43 40 34 28 48 58 39 66 70 49 61 31 37 13 3 76 73 36 59 21 53 4 44 30 27 14 15 10 60 75 32 24 9 19 78 11 23 2 18 20 69 41 > 30 1 -0.57 10 -0.18 13 0.48 14 -0.33 15 0.3 16 0.3 18 0.06 19 0.57 2 -0.68 20 -0.15 21 0.28 26 -0.15 27 0.57 28 -0.15 29 0.06 3 -0.57 30 -0.15 31 0.08 34 0.28 4 -0.36 47 0.27 5 -0.66 58 0.15 59 0.15 6 -0.66 62 0.15 63 0.4 7 0.03 8 0.18 9 0.3 > 9.6 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 33 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 5 18 22 23 24 25 rings 5 7 10 14 17 20 rings 6 17 20 26 28 30 31 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454FBC600000001 > 84.0699 > 66.148 > 10074138 170 18339081471724340184 1100329 8 18410859880129810861 11297750 10 17972590263501103911 11488393 25 17834111231414405881 11578080 2 17752469130540961071 12293681 160 18193533620234914645 12788726 201 18267852904873976967 13140716 1 18338806722344557471 13540713 4 17755845769732328407 14705955 166 17840267131394938594 14844126 61 18337098047269553514 15463212 79 17979069380063879792 15684970 41 18194666284145802450 15775530 1 17974844288049248095 15878777 1 17685541801665295606 16114785 44 18198063564732924737 18393751 57 17904770981629867960 18603816 31 14562804431579430674 20101258 96 18341059617701879062 20587220 46 13372569762695911530 21049683 118 17479430371516809704 21133410 221 17412981567314297448 21639891 77 18335136544242053047 21796203 349 17831893465460521554 21987483 16 17043193567389864505 22956985 138 17685490245057377434 244849 19 17539673013346455863 283562 15 18194953046786280549 3418910 222 18263927799979622720 376196 1 17483108242243234188 4015057 19 18124290938977645751 4616759 239 18190153782058458626 5171179 24 17977098282343911851 6376802 137 18187926252815195970 6677587 24 12365183130625274920 6697151 62 18124024895966778295 79837 15 18120947109242775346 9896288 288 18193002521442598618 9981440 41 17905615401863489176 > 661.28 10.04 9.4 1.99 20.51 16.5 0.18 -15.75 3.64 -8.76 7.42 -0.31 -1.26 1.06 > 1419.312 > 364.2 > 2 5 10 $$$$