20055473 -OEChem-05122421193D 54 58 0 1 0 0 0 0 0999 V2000 -1.4430 -0.2114 1.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 -1.8781 -0.4761 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 2.3898 0.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9276 -3.6102 1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6884 1.6251 -1.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 -0.4080 -0.0061 N 0 0 2 0 0 0 0 0 0 0 0 0 0.8096 -0.7147 0.3605 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5505 -1.2651 -0.8677 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7394 -0.2908 -1.1525 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5774 -1.3133 0.6919 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7626 -0.7092 1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3591 0.6755 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 1.1688 -1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 0.0017 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 1.5992 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -2.0972 -0.4747 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6161 -1.4742 -2.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8942 0.9088 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6616 -1.8360 -1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 0.2352 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 2.8533 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 2.1410 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8133 3.1262 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0642 -0.4536 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 -2.7114 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8394 0.1454 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8257 -2.3658 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7926 2.0798 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0997 2.3890 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 -2.2570 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2677 -0.6655 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5062 -1.9944 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 -0.2365 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9757 -1.7486 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 1.8928 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0322 1.2131 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9469 1.0884 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -0.2410 2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0279 -3.1661 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.3699 -3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 -2.0222 -2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 0.1642 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9274 1.3074 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9087 3.6190 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 4.1085 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2449 -1.5017 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6252 -0.4083 1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7047 1.1892 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1681 -2.5029 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4025 -3.0283 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9841 -1.3341 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1498 3.4545 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9211 2.1419 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2018 1.7867 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 16 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 25 2 0 0 0 0 5 28 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 19 41 1 0 0 0 0 20 24 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 20055473 > 0.8 > 1 21 19 14 8 4 13 12 2 10 9 5 3 20 7 6 11 15 16 17 18 > 35 1 -0.36 10 0.28 12 -0.14 13 0.14 14 0.27 15 -0.14 16 0.42 17 -0.29 18 0.08 19 -0.29 2 -0.43 20 0.41 21 -0.15 22 0.08 23 -0.15 24 -0.29 25 0.66 26 -0.3 27 0.06 28 0.66 29 0.06 3 -0.23 4 -0.57 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.81 7 0.14 8 0.14 9 0.27 > 7.2 > 10 1 1 acceptor 1 26 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 5 1 7 10 12 18 rings 6 12 15 18 21 22 23 rings 6 6 7 8 9 11 14 rings 6 7 8 10 16 17 19 rings 6 7 8 9 12 13 15 rings > 29 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 013205B100000001 > 92.5715 > 52.864 > 10863032 1 18270968925486064926 10948715 1 17986389984474085588 1100329 8 18408045112745400857 11578080 2 17488759890760489690 12035758 1 18339096912374544425 12107698 1 18337670944018306026 12422481 6 18128842839453935306 12788726 201 18265630955394183246 13140716 1 18411422842557093016 13583140 156 17167869634387298241 13782708 43 17703803496519651998 15042514 8 18409731746697393404 16945 1 18191043226197619380 17980427 23 18335422387437978652 1813 80 18270405035172319270 20600515 1 18341903956786270420 20691752 17 18050857619992012917 20905425 154 18050864500292217981 21033648 29 17703495666916484234 21041028 32 18194403522642059599 21236236 1 18413103970065561178 22182313 1 17845394205180546862 229495 10 16516795953923424575 23402539 116 18409165510782656878 23419403 2 14977952645309810071 23557571 272 18343023302276892594 23559900 14 18199202698188198478 25147074 1 18041290954013013484 3052486 1 18336555945171042263 3380486 145 18269573687810734473 34934 24 18261114028451709776 4340502 62 17774162288456139636 5104073 3 18339907270246323618 59554788 191 18410859901156215725 7471813 234 18193553595616046518 > 562.48 10 3.64 1.51 9.81 0.14 -0.31 -0.15 4.07 -6.03 -0.1 0.74 -0.34 -0.16 > 1239.392 > 297.7 > 2 5 10 $$$$