67439301 -OEChem-04192418183D 49 51 0 1 0 0 0 0 0999 V2000 -1.5252 0.0830 0.4688 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5251 0.2374 0.4526 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7565 -1.1775 -0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3168 2.2663 -0.2607 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 0.2200 1.1358 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9246 0.0778 -1.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4626 -2.4164 0.1834 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9274 -3.5391 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3583 -2.8034 1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0112 -3.1968 -2.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3584 0.0615 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5044 1.2396 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1314 1.2186 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0783 2.4112 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1552 0.1176 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 0.1866 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3909 0.5276 1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6832 -0.2578 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 3.5104 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 0.5621 2.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0676 -0.2232 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 3.3878 -0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0856 -0.0942 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2494 -0.5653 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3169 -0.8798 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9837 -0.2382 -1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1896 -0.7159 -1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5220 -2.2547 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4966 -4.4580 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 -3.7544 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 -2.9510 1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7757 -2.0207 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9054 -3.7304 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7797 -1.2372 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0394 -2.9567 -2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6815 -4.0504 -2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 -2.3454 -2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1491 2.4853 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2566 0.8202 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2631 -0.5854 -1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6982 4.4335 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1871 0.8833 2.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6669 -0.5529 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3069 0.5291 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 4.2159 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3422 -0.6922 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2461 -1.2521 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0083 -0.9548 -2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -0.0929 -2.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 11 2 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 34 1 0 0 0 0 4 13 1 0 0 0 0 4 22 2 0 0 0 0 5 16 1 0 0 0 0 5 23 1 0 0 0 0 5 44 1 0 0 0 0 6 23 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 48 1 0 0 0 0 M END > 67439301 > 1.2 > 1 28 62 8 33 45 43 20 47 63 66 49 60 6 38 57 53 9 11 52 12 64 37 26 13 19 58 7 15 56 16 18 36 35 23 50 24 10 61 2 41 55 14 65 54 29 31 39 59 4 40 46 22 42 21 27 48 44 17 30 25 34 32 5 3 51 > 37 1 -0.17 11 0.54 12 0.09 13 0.39 14 -0.15 15 0.08 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.16 23 0.41 24 -0.15 25 -0.15 26 0.16 27 -0.15 3 -0.73 34 0.37 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 6 -0.62 7 0.3 > 8 > 11 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 6 15 16 17 18 20 21 rings 6 4 12 13 14 19 22 rings 6 6 23 24 25 26 27 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 04050AC500000001 > 89.6823 > 55.869 > 10411042 1 18190465059776591563 10595046 47 18041001739605052594 11056379 131 18408603643440770341 11315621 246 18335420179339205679 11393246 34 17846212302203974679 11477941 20 18114180860783168804 11524674 6 17132113541905756591 12236239 1 17168145598483053200 12553582 1 18115572877512089003 13673619 4 18201161048044266067 13690498 29 18409730689993065807 13757389 114 18336825278666208365 13782708 43 18202560713810019854 14114206 34 17750215037563093175 14117953 113 18341040913900527759 14202776 33 18040999531469792748 14251751 18 18202004365099838166 14856354 85 18261118486591099623 15183329 4 18188495675426457356 15230672 131 18195526996199017070 15250474 111 17969204677793450474 1577012 14 17313391068118435532 15876981 60 18113907060596388188 16992828 155 16879344489792316373 17686467 74 18189053248249940904 18643901 69 18343585161883770127 18927931 339 18409448102925923519 20101258 96 18262522606269075545 20505436 4 17532933797151851569 21623969 137 16702307858328563998 21796203 349 17753930296059620697 2297311 6 18410295796115294689 2303208 19 18060701702198405018 23081809 10 17530965757637781080 23402539 116 18113053843873026962 23557571 272 18341051826436564465 23559900 14 18340760472992660960 255183 451 17976259359651962447 3610482 184 17677348125346286172 397830 11 17916852651876391890 445580 160 18342460322390757470 484985 159 17703796907781220315 504579 68 17967524667001845542 513202 73 18342735264727862711 531348 171 18263645074011797402 58902169 19 17676210143997250574 59755656 215 18131071493841875406 59755656 520 16225771821709687419 6700243 42 17984456055084730196 7495541 125 18131069381134560968 > 523.98 17.25 3.6 1.67 30.05 0.15 -0.02 7.97 4.31 -9.61 1.6 0.65 0.65 0.68 > 1120.986 > 286.7 > 2 5 10 $$$$