60193817 -OEChem-04262422383D 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 -2.8076 -2.9247 1.9256 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 -3.1868 -4.2160 2.6426 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 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 -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 -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 -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 -1.7818 -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 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 7.2701 -1.4972 0.0555 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 6.9178 -0.6792 2.9852 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 7.2179 -2.3323 2.4134 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 -2.8308 6.1809 2.0944 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 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 > 60193817 > 1 > 1 38 37 25 31 14 16 9 33 34 8 20 19 30 39 4 18 36 28 11 17 2 15 23 27 40 41 6 24 21 10 26 3 35 32 29 42 7 13 12 22 5 > 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 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C1900000001 > 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 18337098047274821762 15463212 79 17979069380063879792 15684970 41 18194666284145802450 15775530 1 17974844288054522847 16114785 44 18198063564732924737 18393751 57 17904770981624593208 18603816 31 14562804431579430674 20101258 96 18341059617701879062 20587220 46 13444627361028813258 21049683 118 17479430371511534960 21133410 221 17412981567314297448 21639891 77 18335136544242053047 21796203 349 17831893469750207602 21987483 16 17043193567395139257 22956985 138 17685490245057377434 244849 19 17539673013346455863 283562 15 18194953046786280549 3418910 222 18263927799979629228 376196 1 17483108242243234188 4015057 19 18124290938977645751 4616759 239 18190152682525777306 5171179 24 17977098282338637099 6376802 137 18187926252815195970 6677587 24 12365183130625281408 6697151 62 18124024895966778295 79837 15 18120947109253324858 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 $$$$