70909923 -OEChem-04252421063D 48 52 0 1 0 0 0 0 0999 V2000 -3.8736 2.0662 -2.3109 I 0 0 0 0 0 0 0 0 0 0 0 0 -5.4832 -0.7197 -0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1081 -3.2841 0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3596 1.3223 -0.2277 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1611 1.2999 0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 -1.5054 0.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6309 1.2781 -0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4194 -0.1451 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6368 -2.2424 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 -1.1415 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8033 0.2230 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9412 1.2071 -0.2591 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0173 0.0899 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 -1.0961 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 0.7197 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 -2.0776 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0165 -1.1767 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4068 -1.6744 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8576 2.3561 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7151 0.0387 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3527 0.6147 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7038 -2.4949 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 1.2501 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 1.8242 2.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1180 0.0686 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2949 -2.9838 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 2.4411 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8015 1.2782 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0884 2.4639 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -2.9416 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 -2.7757 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 1.7821 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5439 -2.3362 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5531 -2.2725 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9540 2.9618 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6958 3.0541 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4819 -2.4420 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 -3.2604 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0194 1.2042 2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8833 2.6610 2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7931 1.2397 2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7086 -0.8359 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5098 -3.1137 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7822 -3.9533 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 -2.2965 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 3.3850 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6107 3.4143 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4907 0.3895 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 16 2 0 0 0 0 4 21 2 0 0 0 0 5 28 1 0 0 0 0 5 48 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 13 2 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 32 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 24 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 27 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 28 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 29 47 1 0 0 0 0 M END > 70909923 > 0.8 > 1 > 30 1 -0.19 10 -0.14 11 -0.14 12 0.39 13 0.34 14 -0.12 15 -0.15 16 0.62 17 -0.14 18 0.42 2 -0.43 21 0.66 22 0.14 23 0.31 25 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.57 32 0.15 4 -0.57 42 0.15 46 0.15 47 0.15 48 0.45 5 -0.53 6 -0.47 7 -0.62 8 0.08 9 0.44 > 2.8 > 12 1 1 hydrophobe 1 24 hydrophobe 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 5 6 8 9 10 13 rings 6 2 11 12 14 18 21 rings 6 20 23 25 27 28 29 rings 6 6 8 11 14 15 16 rings 6 7 10 13 17 20 23 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 0439FFE300000001 > 89.2516 > 61.134 > 10 15 17967252000797343601 10050765 1 18410292532040824586 10411042 1 17905888073017592258 10595046 47 18343018912904575503 11497681 19 18341607183531450383 11578080 2 17024285476305303750 11595378 159 16515948299056898269 12107183 9 17908990902465393824 12236239 1 17988642965082075641 12390115 104 18341345443127097808 12403259 415 18114460042410399109 12788726 201 17489312936340121681 13140716 1 18336553719993030235 13533116 47 18130784521143339586 13631057 29 18268427005243201507 14341114 176 18410299086249777075 14394314 77 18272378534012134537 14790565 3 18339083691874109755 15064981 113 16844161230347679677 15081414 286 18408889499659072380 15183329 4 18341336609022850544 15196674 1 18410011022408469739 16112460 7 18340215076528224792 17844677 252 18340774723598852443 18608769 82 18265898141204968347 19611394 137 17679032744790598683 21033648 144 18408599240919723645 21033648 29 17386005006022608237 21033650 10 15410623553600050979 21236236 1 18338796827188326143 21279426 13 18338516318151970078 21315764 268 18260542282420921861 21421861 104 17822557314981814010 21859007 373 17532916217497041012 23559900 14 18342736274525042722 25147074 1 18338218440985741226 3004659 81 18335985273220058402 32027 91 18049717422018332862 335352 9 18410293602188463622 3411729 13 18335417985497133954 350125 39 18409447015866525001 3545911 37 18410292536287591556 3633792 109 18337945693867645653 3680242 22 18261105232896660914 4073 2 18114186366825558474 4093350 32 17417818309757029342 4214541 1 18409447028688155837 460360 51 18265918932645548506 497634 4 18413671293018714229 5104073 3 18334017168126737771 5265222 85 17906463470065234556 59755656 215 18410577297283471140 633830 44 18057889048042841335 9709674 26 18410578404784276646 9995097 60 18410291436918226246 > 575.3 14.94 3.39 1.15 5.24 1.19 0.2 -6.9 0.41 1.42 0.29 -1.73 -0.78 0.67 > 1269.452 > 318.3 > 2 5 10 $$$$