60189697 -OEChem-03282415573D 80 83 0 1 0 0 0 0 0999 V2000 -4.2775 -2.6847 -0.9397 S 0 0 1 0 0 0 0 0 0 0 0 0 -5.2412 -1.7789 -1.6441 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9760 0.0407 -3.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0804 -1.9412 1.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2981 -1.9025 0.1582 N 0 0 2 0 0 0 0 0 0 0 0 0 6.9819 0.0114 -0.0933 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 0.4841 0.3119 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3664 0.2893 0.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 -0.4650 0.0124 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4733 -0.4085 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1381 -2.6047 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 -1.6449 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4152 0.0319 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1898 -3.5740 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 0.6285 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3368 -1.8421 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5047 -0.4702 -2.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4175 -1.1731 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6933 0.1172 -1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9203 -1.1269 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2052 0.2058 -1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7205 -0.9768 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 -0.7432 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2071 -2.7092 1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4963 -4.9109 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6185 -3.8097 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -0.0247 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 1.9671 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7984 0.3287 0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5888 -0.8576 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8567 2.6851 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 2.5438 -1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2309 3.9795 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 3.8382 -1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 4.5562 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 4.7287 0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0101 4.2017 1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9527 5.0110 2.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4616 0.0929 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8806 -3.5117 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2888 -2.8496 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 1.1204 -1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4823 0.0610 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6996 -2.8063 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4692 -1.5566 -2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -0.1189 -2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1775 -2.0941 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9176 -1.2362 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3746 1.0228 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4610 -0.7393 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2285 -2.0406 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1440 -0.2863 1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4486 1.1406 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7149 0.2381 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7829 -0.8412 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6333 -1.8948 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9795 -3.1006 2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4985 -1.6683 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 -2.7387 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0907 -5.5104 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5065 -4.8051 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3812 -5.5006 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1946 -4.3960 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1598 -2.8690 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6294 -4.3605 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2498 0.7190 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2098 -0.9976 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0363 -0.3511 1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0495 1.3457 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9083 1.1413 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2183 2.2273 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 1.9986 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 -0.2857 -4.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4295 4.2866 -2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9981 5.5633 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 5.8076 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 3.1293 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7468 4.8482 3.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8677 6.0830 2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9838 4.7057 2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 3 17 1 0 0 0 0 3 73 1 0 0 0 0 4 30 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 27 1 0 0 0 0 7 15 1 0 0 0 0 7 23 2 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 70 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 28 1 0 0 0 0 16 23 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 30 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 29 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 31 33 2 0 0 0 0 31 71 1 0 0 0 0 32 34 1 0 0 0 0 32 72 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 35 2 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 36 37 2 0 0 0 0 36 76 1 0 0 0 0 37 38 1 0 0 0 0 37 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 M END > 60189697 > 1.2 > 1 52 61 14 66 53 77 47 83 46 19 24 36 49 79 37 54 9 59 10 58 71 15 56 76 85 18 12 33 39 51 44 81 34 72 70 40 78 65 28 57 63 29 26 80 13 48 69 42 73 22 25 62 7 35 75 32 67 68 86 82 38 64 55 84 74 8 45 16 43 11 17 41 60 2 6 27 50 31 20 21 5 3 30 4 23 > 39 1 0.37 10 -0.14 11 0.41 12 -0.14 14 0.19 15 0.31 16 -0.15 17 0.28 18 0.27 19 0.27 2 -0.5 23 0.4 27 0.27 29 0.3 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.03 34 -0.15 35 -0.15 36 -0.18 37 -0.29 38 0.14 4 -0.57 44 0.15 5 -0.6 6 -0.81 7 -0.62 70 0.37 71 0.15 72 0.15 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.73 9 0.41 > 12.8 > 12 1 3 acceptor 1 3 donor 1 38 hydrophobe 1 4 acceptor 1 6 cation 1 7 acceptor 1 8 donor 4 14 24 25 26 hydrophobe 5 5 9 10 11 12 rings 6 28 31 32 33 34 35 rings 6 6 18 19 20 21 22 rings 6 7 10 12 15 16 23 rings > 38 > 2 > 0 > 1 > 0 > 0 > 1 > 2 > 03966C0100000001 > 116.7146 > 60.976 > 10050765 1 18264770953161702538 10076449 9 18261675986099335554 10165383 225 18196094343755948888 10411042 1 18265052616647059931 10670039 82 18334009476773759096 11115154 58 17770177766893984445 11331351 85 18199467843303493199 11411753 29 18060414747175968632 11578080 2 17559681620377674436 12082328 90 18412825768940795542 12522641 68 17984981492746476997 131258 43 18195530517734271548 13540713 5 17896869972918998874 13673619 4 18130789010033010818 13782708 43 18130783482747905466 14068700 675 18187364380713514052 14118638 360 18186518796781100042 14294032 229 18335986346545398168 14955137 171 18122624118094521051 15183329 4 17895193274106432618 15198563 99 18334851731854273101 16087824 20 18335698322581661739 16090146 7 17022912272192373250 16114785 44 18270966722499904811 16126227 98 18196379121878800288 16991971 28 18192148411150814747 16992752 21 18409173242193599966 17686467 74 18338229484095518344 21120745 212 18410012147996025393 21304303 172 18411987983555135137 21796203 349 17898880060378979995 21927370 108 18114191864509940681 23559900 14 17904473357929065243 249057 25 17821734932166352894 2747138 104 18339355379311417242 3552219 110 17750248035248098123 4353968 344 18335699422004320446 44280117 145 18341618135829241204 44880568 143 18343311345562066628 5912855 24 18336541603816467858 5969126 39 18411135866027605822 6058803 2 17679563572699833786 9896288 288 18343024358960290043 > 748.34 21.51 6.88 2.07 74.67 6.51 -1.07 -14.38 0.14 -19.41 2.53 -2.4 1.38 -2.97 > 1567.657 > 425.4 > 2 5 10 $$$$