636718 -OEChem-05082421473D 76 78 0 1 0 0 0 0 0999 V2000 -6.0107 -3.0075 0.5041 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.0094 -1.7597 -1.9290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 2.6268 -2.6434 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 -2.8208 2.3858 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 0.4322 0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 3.1456 0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 -0.8234 0.3802 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3528 3.0673 1.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6955 -3.6529 -0.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1377 3.5485 -1.5617 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 0.1936 -1.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 -1.4853 -1.7993 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 -5.0096 0.0648 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 1.4477 -0.3736 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 -1.6380 0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 1.5021 -0.0336 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3072 2.8479 0.4487 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3295 1.2588 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8562 -0.0697 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 3.6520 -0.1952 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1412 4.1478 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3187 -0.2836 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0858 3.2160 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 -2.0941 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 4.0231 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6919 -3.1081 0.8344 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9529 -1.6233 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9398 2.5335 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5102 4.5913 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4545 5.2879 1.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9527 -1.7181 2.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2238 -2.6561 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 -2.4829 1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0907 -0.1228 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 -1.1396 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3824 -1.7264 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 0.6191 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 -0.6642 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 1.1007 -2.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7880 -1.6807 1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 -4.5981 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8669 -5.0771 -2.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 1.4310 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9894 2.7542 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3884 1.2493 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9829 2.0583 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7743 -0.0753 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 -0.8889 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 4.4949 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9227 0.5430 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3787 -0.1996 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7719 4.9702 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0924 3.9240 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7223 4.1025 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 -3.9436 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1006 3.7574 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 5.0055 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 5.3612 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0763 5.6295 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2591 6.1429 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 4.9657 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0584 -1.1848 2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7902 -1.0310 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0984 -2.6000 3.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5118 -3.5044 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0008 -1.8868 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2286 -3.0066 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4026 -1.6707 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0075 -0.9098 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8578 -2.6704 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 2.7656 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 0.6433 -3.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6765 -1.4712 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8494 -5.5301 -2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 -4.2413 -2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -5.8321 -2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 39 1 0 0 0 0 4 33 1 0 0 0 0 4 40 1 0 0 0 0 5 16 1 0 0 0 0 5 34 1 0 0 0 0 6 20 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 38 1 0 0 0 0 8 21 1 0 0 0 0 8 71 1 0 0 0 0 9 26 1 0 0 0 0 9 41 1 0 0 0 0 10 23 2 0 0 0 0 11 34 2 0 0 0 0 12 38 2 0 0 0 0 13 41 2 0 0 0 0 14 28 2 0 0 0 0 14 37 1 0 0 0 0 15 33 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 20 49 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 22 27 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 33 1 0 0 0 0 26 55 1 0 0 0 0 27 36 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 41 42 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 M END > 636718 > 1 > 1 10 49 18 60 16 58 56 45 57 17 32 42 15 61 51 34 54 19 21 25 43 55 35 44 63 62 50 13 11 24 48 29 36 20 46 26 12 37 23 47 38 5 31 27 8 30 41 33 40 22 7 14 53 28 39 6 2 52 9 4 3 59 > 36 1 -0.29 10 -0.57 11 -0.57 12 -0.57 13 -0.57 14 -0.57 15 -0.57 16 0.28 17 0.06 2 -0.29 20 0.46 21 0.28 23 0.66 24 0.28 26 0.46 27 0.58 28 0.2 3 -0.08 33 0.2 34 0.81 35 0.14 37 0.14 38 0.81 39 -0.11 4 -0.08 40 -0.11 41 0.66 42 0.06 5 -0.43 6 -0.43 7 -0.43 71 0.4 72 0.15 73 0.15 8 -0.68 9 -0.43 > 8.6 > 12 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 8 acceptor 1 8 donor 3 21 29 30 hydrophobe 3 24 31 32 hydrophobe 5 3 14 28 37 39 rings 5 4 15 33 35 40 rings > 42 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0009B72E00000001 > 81.9375 > 60.91 > 10675989 125 18120657096198569717 11093857 51 17897463888963930940 11513181 2 18050865320156582094 12522641 24 18342182202432299697 12788726 201 18050867532924484468 131258 38 18189331281918097694 1361 2 18339928215947601319 14068700 675 18192155902369454628 14840074 17 15809499674920338884 15200665 1 17619069877295222417 15927050 60 17907857658233182550 17909252 39 18410858763596316251 19315092 285 18273497892451176265 20764821 26 17759243286025433288 20775438 99 18196080277975093103 21703447 108 18341889727633478121 3504750 166 17033296888322355203 354706 35 18117863189427157564 463206 1 18047195150490875369 469060 322 16234238907927216748 6004065 56 18411135840474001922 6669772 16 18195521730378753257 > 812.99 13.11 8.2 2.16 35.1 1.47 0.51 -8.19 1.11 -7.52 -0.7 -2.08 -0.41 -0.32 > 1655.756 > 476.5 > 2 5 10 $$$$