69672394 -OEChem-03282417283D 45 48 0 0 0 0 0 0 0999 V2000 -4.8153 -1.8450 1.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 -0.4959 -0.2871 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.3978 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6193 -0.1778 -0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 1.7350 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9633 0.3579 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 2.2226 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 -0.3087 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 0.0836 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4228 -0.7931 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9353 2.6067 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6485 3.5958 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9217 -0.7606 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7107 -0.9751 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7920 -0.4994 -1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 -0.3013 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 3.9744 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 4.4692 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2675 -2.1609 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1523 -1.4031 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -2.3514 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0225 -1.1420 -1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 -2.9479 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7028 -1.5937 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4711 -0.1925 1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0679 -2.4945 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 2.2487 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6507 4.0083 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.6173 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2743 -0.1534 -2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7994 -0.8346 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9755 0.7059 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 4.6510 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2781 5.5355 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 -2.6422 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 -2.9574 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4501 -1.2901 -2.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 -4.0241 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6535 -2.0844 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5769 -1.1825 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4361 0.3193 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7415 0.3734 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4547 -2.7800 2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9498 -3.4179 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8022 -1.8162 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 26 1 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 19 2 0 0 0 0 11 17 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 20 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 15 30 1 0 0 0 0 16 25 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 69672394 > 0.8 > 1 13 8 9 15 5 14 6 11 7 16 10 3 2 12 4 > 34 1 -0.36 10 0.31 11 -0.15 12 -0.15 13 -0.15 14 0.17 15 -0.15 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 6 0.31 7 0.31 9 0.62 > 4 > 9 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 4 acceptor 3 2 3 9 cation 6 2 3 5 6 7 9 rings 6 4 10 14 19 21 23 rings 6 5 7 11 12 17 18 rings 6 8 13 15 20 22 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 04271DCA00000001 > 88.6795 > 45.704 > 10319926 262 18052520094896293466 10411042 1 18410859875634181911 10670039 82 18337402552735735228 11049842 53 15144287740103102299 11265709 11 18412263951814222317 11405975 8 17979350859936769066 11578080 2 17344882201296217241 12342043 65 17606130717623370843 12516196 113 18410855477508997759 12553582 1 18341899618457273319 12788726 201 18334851684862781634 13544653 18 18409729547447453814 13673619 4 17749397018187115411 13690498 29 18056214479297574966 13782708 43 17604429738401020491 138480 1 15025277317996875261 13911987 19 18261402203851787334 14790565 3 17618227642397990893 14840074 17 17988923400914130158 14844126 61 18196641904777705363 14866123 147 17905329529204121147 15042514 8 18195254321404145249 15475509 84 18059314110071894241 15842332 3 17414436397106217847 15927050 60 17404027410520149212 16087824 20 18196648494344909621 17492 89 18265899051917636102 17980427 23 16702020932843078005 1813 80 18201453488024939191 20101258 96 18341054038249672473 20286276 3 18051981312296571774 21041028 32 18411425029096094021 21049683 271 18044388341980908980 21065198 57 17908984306176465310 21641784 216 18261126153477047532 21796203 349 18121527852981888994 23175994 123 18408602587279606039 23558518 356 18045231448851738386 23559900 14 18337939156341936389 2747138 104 18410578414138680458 283562 15 18336823087514825658 314194 84 18340205288271727359 329604 57 18259989288296683542 3421961 26 18266748054981491473 3737641 26 18130233640486461350 437815 12 18335139813350371375 463206 1 18265613367282093006 469060 322 18339376192506987384 5104073 3 18197491832304619194 513202 73 18128261081902535246 5309563 4 18410858789108260935 57527295 17 17972285535713780223 6004065 56 18339634667944668983 613672 6 18410282614655116695 621550 5 17895196649359845229 6371380 46 18186519934926074715 70251023 43 18196352923047299375 8863177 126 17825397533731373635 9709674 26 17696469590357690766 > 514.26 12.52 4.65 1.19 8.03 5.99 0.08 -13.02 3.87 -2.2 0.52 -1.43 -0.74 1.33 > 1144.096 > 271.9 > 2 5 10 $$$$