24899016 -OEChem-04192420323D 41 42 0 0 0 0 0 0 0999 V2000 -6.7131 0.9702 -0.2671 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4846 1.9513 1.2269 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1731 2.3766 -0.8829 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8877 1.5536 0.5606 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 -2.3711 0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8473 0.6858 -0.1339 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 -0.5225 0.5723 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7861 -0.2665 0.3073 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7568 -1.1949 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 -1.2138 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6898 -0.5621 1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9592 0.1565 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2411 0.7885 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 1.1118 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2779 -1.1722 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6981 1.0118 -1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 -0.5234 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 0.5118 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 -1.8128 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4358 0.2573 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9235 -2.0673 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8546 -1.0322 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4314 1.3636 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 -2.2326 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7028 -1.5623 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 -1.9302 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 -1.2430 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1733 -0.4433 2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4650 0.0718 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 0.8773 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 1.5374 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9686 1.1527 1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 0.4839 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0929 1.6156 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7158 -0.0322 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7230 1.3945 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 0.6963 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 1.5185 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9143 -2.6649 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2507 -3.0711 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9015 -1.2501 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 24899016 > 0.8 > 1 25 52 57 47 50 44 7 31 26 17 45 4 24 18 37 16 58 65 40 10 46 56 60 35 30 32 19 13 63 6 38 33 53 22 3 43 12 23 59 64 48 27 51 66 5 20 28 36 61 9 62 55 29 41 34 15 2 49 54 21 8 39 14 42 11 > 27 1 -0.34 12 0.3 13 0.3 14 0.57 15 0.69 16 0.06 17 0.12 18 -0.15 19 -0.15 2 -0.34 20 -0.14 21 -0.15 22 -0.15 23 1.16 3 -0.34 33 0.37 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.57 6 -0.66 7 -0.73 8 -0.55 9 0.3 > 7.2 > 6 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 6 17 18 19 20 21 22 rings 6 6 9 10 11 12 13 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 017BEDC800000001 > 44.0392 > 30.498 > 10 15 18186804669439597377 10378564 45 17775008973303531534 10411042 1 17763179542544899207 10498660 4 18272370871346158018 10554248 39 18192693580324311343 10670039 82 17917156009237235128 10912923 1 17967802868865525139 11056379 131 18128814325683586911 12236239 1 18186516622804578194 12390115 104 18272939315006109395 12555020 224 13614519666840792229 12596602 18 16805323275661529065 12616971 3 17749379339257667602 13073987 5 18187364341732325683 13167372 99 18187642484198977416 13288520 33 9871750196191774443 13668630 136 13326851141094158301 13685833 64 9511460026588300836 13690498 29 17559667529144189087 14123256 34 8646773317871031320 14251751 18 8070033263717573078 14251764 18 17967532402285132463 14341114 176 13912318002358045734 14528608 73 18272928327909936707 15183329 4 17489312962104312322 15188451 53 8286198327637943427 15348495 7 13118008815834651789 1577012 14 18114179766098653286 15778101 99 18411140246762307379 17349148 13 10879989198739589355 18222031 100 13398628338324100666 18927931 339 8142084278255857465 19377110 9 17313386751117036811 19427546 20 18410006681130405439 20281389 69 18260545602172314889 20567600 247 12895080596078891364 21150785 3 17346312722138069869 21623969 137 14056716851121795448 21637258 2 12175628352309232686 22061861 79 15985387789204534620 221357 26 16702305641988211408 22289505 5 17846499236394906368 23081809 10 18334846225621874434 23559900 14 17703788145630743682 2838139 119 18335982077611136748 29717793 49 13110964232135237834 300161 21 18335136492422708207 3004659 81 18342175506330780690 312425 54 14057000473667004817 3472631 163 18410014364209160796 34797466 226 17703794772575409541 397830 11 11963677772155611598 4073 2 18114186362678674066 4340502 62 15357697487823871944 445580 37 18271815626427168697 465052 167 8574709118236478568 5104073 3 18040152903058329835 542803 24 18260263057738237130 543368 44 18410011040194656157 5718773 13 8357956859420650073 59682541 52 16415197815157102772 633830 44 18187361008690192562 7062679 6 18335139786683703821 7495541 125 12107795107135158862 960060 61 15123786288634556946 > 424.83 18.89 2.1 1.18 4.88 0.01 0.02 12.02 -3.03 -2.35 -0.13 1.73 0.19 -0.78 > 885.418 > 240.2 > 2 5 10 $$$$