60469522 -OEChem-04232408073D 58 60 0 1 0 0 0 0 0999 V2000 2.7795 2.6161 0.9164 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1870 1.5053 0.2671 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 2.7912 2.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 3.6540 0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4101 -1.6033 -1.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6935 0.7048 -1.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3485 2.1640 0.0914 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9527 0.1211 -0.6581 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 1.6781 -2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8722 1.0936 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 1.7867 -1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4758 1.1905 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9885 0.5806 -1.9798 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7825 0.1404 -3.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 1.1300 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7945 -0.4446 -1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 0.1282 1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 0.9566 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1943 -1.2204 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 -1.0471 1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 -0.2185 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9841 -2.4769 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9426 -0.5136 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 -3.5566 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0500 0.2077 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8113 -1.8632 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0427 -4.8224 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0261 -0.4206 1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7875 -2.4914 1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8949 -1.7702 1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3213 2.6663 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 1.3763 -3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 0.3580 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 2.0565 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 2.5504 -1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0373 0.8229 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 0.2022 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 1.5271 1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5115 1.5458 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0634 -0.6834 -3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 -0.2283 -3.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4553 0.9616 -4.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 0.2401 2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 1.7219 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1337 1.1043 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -1.8213 2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9381 -0.3427 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9341 -2.2585 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2601 -2.8597 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 -3.8042 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 -3.1759 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9853 -2.4885 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9640 -4.6164 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3131 -5.2510 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4719 -5.5726 -1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8883 0.1411 1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6866 -3.5423 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6549 -2.2593 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 25 1 0 0 0 0 5 16 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 16 1 0 0 0 0 8 23 1 0 0 0 0 8 45 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 60469522 > 1.2 > 1 35 63 144 69 67 8 118 68 123 142 75 102 42 119 21 54 15 65 52 49 103 132 5 51 86 79 131 84 23 37 133 72 104 134 98 141 82 58 111 126 30 115 25 61 125 121 107 33 64 56 145 7 81 29 94 74 143 66 76 73 116 80 129 139 38 95 99 44 109 120 59 96 114 22 50 122 140 112 31 78 92 16 91 87 41 48 101 100 71 43 70 17 130 108 117 36 137 53 90 14 32 85 12 39 136 89 13 18 28 124 40 62 27 34 93 83 20 88 138 128 11 3 2 60 4 55 105 47 135 45 10 24 106 97 46 9 6 57 110 127 113 26 77 19 > 36 1 1.45 10 0.27 11 0.36 12 0.36 13 0.33 15 -0.01 16 0.57 17 -0.15 18 -0.15 19 -0.14 2 -0.19 20 -0.15 21 -0.15 22 0.14 23 0.12 25 0.19 26 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 4 -0.65 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 5 -0.57 52 0.15 56 0.15 57 0.15 58 0.15 6 -0.81 7 -0.85 8 -0.55 9 0.27 > 9.2 > 9 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 6 15 17 18 19 20 21 rings 6 23 25 26 28 29 30 rings 6 6 7 9 10 11 12 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 039AB11200000001 > 61.4535 > 45.688 > 10319926 262 18339654408093837797 10692045 39 17417822724909797087 10764073 3 18270122310270195173 10883706 89 18199199403921687705 10904742 38 10591459712455000326 10928967 22 17750493196013155786 11089746 13 12463306815977875221 11135926 11 18196074746563546460 11374522 165 15337723639192308131 117089 54 18125731093321438870 11991303 11 14709420957148146927 12107183 9 17917711292678774569 12128747 34 18412266155565027169 12342043 65 18260263040653164220 12422481 6 18412824698797743167 12623949 98 18115026423726191534 12633257 1 17060333075878861788 13383661 66 18189622653154482994 13533116 47 18339364166208174624 13673619 4 18040713658256666124 13782708 43 18187079572805550131 14251764 30 18260548892243968122 14347424 109 18202562903626240920 14420673 8 18335139739856009231 14556957 393 13334728008183968583 14767858 380 13912323481908250605 15301273 46 17748821943656678717 15350500 55 11599710780362476218 15352257 5 18113620105462894795 15475509 35 18339083795206629738 15669420 48 15791740723901220894 15728490 83 17836646328005236566 16120349 189 9366474030189635802 1813 80 16298657395685963533 19246450 95 17201637749130327187 19303781 99 18120921825599265142 20554085 129 14476963359633485295 20715895 44 12823302311863578402 20775530 9 18126550234047728502 21315759 148 18116995683754382809 21421861 104 17846216687518499324 21641784 216 13912590654939421511 21968339 14 8430324528321111190 22033318 11 17844554174271192537 2260408 40 18339912814453724528 2303208 19 17894905252655336797 23516275 100 10879983645316670242 2748736 6 13542459878037815139 2838139 119 10519993646971572055 3117164 225 18342737459656032327 3459 39 14620799258607025603 3862424 121 15502958401539373491 4435113 14 18114194071770599522 46194498 28 17821444669338492676 5104073 3 17130700763821079037 513202 73 18336831896909871001 5372103 7 9006762182127802214 6669772 16 13047095873404732950 6700243 42 17096078074786816230 7918774 8 17095518530815799591 86090 222 17749387083194570162 9980921 177 18270416988429840043 > 581.41 18.95 4.13 2.18 17.22 2.99 -1.18 17.26 7.56 -8.25 0.25 1.04 -0.64 2.98 > 1207.258 > 334.1 > 2 5 10 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