9681 -OEChem-03282421043D 53 56 0 1 0 0 0 0 0999 V2000 2.5055 1.1408 1.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7403 1.6892 -1.7319 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 -2.4355 0.0192 N 0 0 2 0 0 0 0 0 0 0 0 0 -5.3111 -0.1022 0.1109 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 0.0596 -0.0892 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 -1.5471 0.2893 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7092 -0.0551 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 -2.1763 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -0.4636 -0.3317 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4846 -1.7729 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3933 -1.2102 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8894 0.8423 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1212 0.1745 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 0.4042 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3234 0.8582 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7569 -1.3609 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -2.9305 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 0.3332 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 2.2429 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3722 2.2522 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1449 2.9290 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2497 0.7122 0.4160 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7308 0.1587 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4683 -0.2162 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4967 2.0030 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.5292 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 -1.5240 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4837 -3.1015 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2235 -2.4224 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -0.6733 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3359 -2.4536 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 -1.5892 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 1.4331 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3776 -2.2469 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2684 -3.4651 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -2.1341 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4606 -3.6666 -1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 2.8257 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3084 2.7949 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 4.0164 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1758 -0.5922 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0736 0.9746 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2773 -0.7875 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9121 0.7143 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0376 0.7434 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7019 -0.4550 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3454 0.2942 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 2.6782 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3709 2.5348 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4634 -2.1279 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0100 -1.3483 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1798 -2.1251 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9521 1.2310 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 25 1 0 0 0 0 2 53 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 23 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 14 33 1 0 0 0 0 15 20 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 9681 > 0.8 > 1 9 13 11 20 10 21 29 6 26 19 4 18 17 23 14 16 2 7 15 8 12 22 30 5 25 24 27 28 3 > 30 1 -0.57 10 0.27 11 -0.18 12 0.03 14 -0.29 15 -0.15 16 -0.3 17 0.27 18 0.57 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.3 23 0.26 25 0.28 3 -0.81 33 0.15 34 0.15 38 0.15 39 0.15 4 0.05 40 0.15 41 0.37 5 -0.73 53 0.4 6 0.41 7 -0.17 8 0.18 9 0.2 > 5.8 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 cation 1 4 cation 1 5 donor 5 4 11 13 15 16 rings 6 12 13 15 19 20 21 rings 6 3 6 7 9 10 14 rings 6 6 7 8 11 12 13 rings > 26 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 000025D100000001 > 59.6725 > 56.065 > 10 15 18259992586852581577 10050765 1 18194682554199019067 10411042 1 17762899166641803927 10595046 47 18334576897587733860 10670039 82 18335150773896207172 10906281 52 18336000717721598569 11524674 6 16988842799786489343 12107183 9 17757823434409286640 12236239 1 17894630378679265772 12390115 104 18201452332906076833 12403259 415 18131342029452545984 12596602 18 17313104202076560448 12838862 33 18339061745483049957 13140716 1 18194124247210545129 13402501 40 18272087210120525169 13782708 43 17202761660367793390 13785724 45 17833264221906700258 14251764 18 18259980471361782194 14790565 3 18409732872110810660 14840074 17 17385730231084233324 15042514 8 18266457805366236339 15131766 46 16227752163043347606 15183329 4 18411986858321091602 15196674 1 18338797797908944267 15575132 122 18187363233635947333 17844677 252 18410298021298724568 17980427 23 18040443200150892061 19611394 137 17969518167920011603 20281389 69 18409164420204218992 21033648 29 17988910202495505856 21236236 1 18411697677592952593 21267235 1 18409171039054497851 21279426 13 18198625432866212046 21315764 268 18335414686572373804 23402539 116 18342450482615310175 23559900 14 17912641306824089223 2838139 119 18271798025740659180 3004659 81 18409450276827974914 3298306 158 18060704975027028902 335352 9 18411697711847059823 34797466 226 17846228795078948636 34934 24 18411695475076732519 350125 39 18411419543953456000 4073 2 17895760716242315762 4197921 191 18333171678614427748 474229 33 18412262843738949191 5104073 3 18191875526761895611 513202 73 16372118903090656806 5265222 85 18270687601450180422 5486654 2 18412829118292294413 59755656 215 18343304738757315622 59755656 520 17603862325697023243 6669772 16 17489592229906326774 9709674 26 18269558230999220551 9981440 41 18334300846764887275 9996256 80 18413666915798108498 > 508.39 15.37 2.91 0.9 13.15 0.06 0.15 -4.42 -1.36 -0.86 0.47 1.04 0.06 -0.97 > 1099.701 > 279.9 > 2 5 10 $$$$