10114 -OEChem-05052414243D 80 84 0 1 0 0 0 0 0999 V2000 6.7804 -1.8284 -0.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 -1.3875 2.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9223 -3.0159 0.0983 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3557 -1.3415 0.6793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 1.2983 0.4277 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0796 -0.2382 0.7270 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5167 -0.1280 0.6561 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5336 1.0753 -0.2832 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5675 0.2024 -0.7002 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8900 2.2121 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 0.0402 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 1.5796 -1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0793 -0.0653 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 -0.0213 0.3562 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5425 1.3836 0.3186 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3134 2.4221 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 -1.7248 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 2.2754 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.8156 1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 2.0460 1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 -1.5621 -0.7563 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6649 0.5931 1.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 -2.0072 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3362 0.5262 -1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2535 -0.9201 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 -0.7879 1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0491 1.2802 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 -1.0039 -1.1201 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3637 0.4021 -1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0703 0.8579 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3132 0.1771 -2.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4706 2.0411 1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0167 -1.7923 -2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4498 -1.7728 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 -0.7374 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0435 -0.4922 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 2.9082 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 2.8801 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 1.4870 -2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 2.3167 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 -0.5277 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8722 3.0316 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 3.0286 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 -2.3709 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2975 -2.0472 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2614 3.2774 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 1.8870 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 1.6434 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 2.0147 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 3.1102 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8588 -2.1877 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 0.4407 2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6868 0.3066 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6880 1.6625 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 -1.5483 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1602 -3.0848 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4709 1.0408 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1183 -0.5463 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 0.6755 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 -0.5457 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 -1.9205 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -1.4700 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4493 2.2852 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6045 0.9161 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4535 0.3473 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9846 0.8902 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1941 0.5925 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0707 0.8035 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7688 1.9079 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6175 -0.4131 -3.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1809 1.2305 -2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -0.1042 -2.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0366 1.4583 2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4498 2.1198 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8963 3.0509 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 -1.2582 -3.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 -2.7801 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0892 -1.9474 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2637 -1.4534 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3545 -3.5317 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 79 1 0 0 0 0 2 19 2 0 0 0 0 3 34 1 0 0 0 0 3 80 1 0 0 0 0 4 34 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 26 2 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 21 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 23 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 26 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 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 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 M END > 10114 > 0.8 > 1 2 > 16 1 -0.68 11 -0.28 14 0.14 19 0.49 2 -0.57 21 0.28 26 -0.14 28 0.06 3 -0.65 34 0.66 4 -0.57 62 0.15 7 0.06 79 0.4 8 0.14 80 0.5 > 3.4 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 13 30 31 hydrophobe 3 3 4 34 anion 6 14 15 25 27 28 29 rings 6 5 6 7 9 10 12 rings 6 5 7 8 11 19 26 rings 6 6 9 13 17 21 23 rings 6 8 11 14 15 16 18 rings > 34 > 9 > 0 > 0 > 0 > 0 > 1 > 5 > 0000278200000001 > 160.0151 > 61.044 > 10 15 9943521934038209999 10369192 42 17341781746616671616 10554248 39 16226052150785288626 10622 236 17898556580579831554 11545043 162 17489586740441749049 117089 54 18123755515760937231 11796584 16 17418094265579477582 12166972 35 18130791174348615064 12236239 1 18408888412356846653 12422481 6 16343708763520832125 12633257 1 16558473110221207079 12788726 201 18193849137138886872 12969540 114 15502096345098194177 13009979 54 18343589538265911129 13224815 77 16877941616160399817 13583140 156 16128373727510384689 13690498 29 18408885118549532213 13782708 43 17275100630655693318 13911987 19 16588025701805559991 14251751 18 17489583484809189671 14347332 77 18342174471090077589 14739800 52 12396569776012790588 14767858 380 17967537886921459262 14856354 85 17988649553915472205 14950920 106 15051448388257477743 15082195 135 17605572139730106364 15183329 4 18260547801280064062 15537594 2 18334298639272548361 15788980 27 15770052822251064409 15799311 1 18340219487407156046 17349148 13 17894628171519827769 17492 54 16950285104965112442 17909252 39 18342458140805840618 1813 80 16128657436223576176 18927931 339 18060700598592029887 20775438 99 17835220617209685286 21033648 29 15482096181476236161 21267235 1 18335704962321559163 21859007 373 13397534285858156483 22122407 14 11747236636000653550 22393880 68 18113607993908178165 23522609 53 18121251764047933852 23559900 14 18342729763159482257 23569914 2 13192571243422094038 23569943 247 17973726879362270154 24771293 8 18259983804120163364 2838139 119 14490463214290002358 392239 28 13973676196826650638 463206 1 18200870781090847318 484989 97 17677348228172943882 5104073 3 17775286058027406232 57527293 21 16558462119358010141 6009941 240 16629404631941944000 7495541 125 17704348883860967736 > 676.23 15.13 2.59 2.04 1.67 0.09 -0.03 8.03 5.54 -1.63 -0.11 0.78 0.25 -0.92 > 1446.516 > 369.2 > 2 5 10 $$$$