60192344 -OEChem-04252416423D 59 63 0 1 0 0 0 0 0999 V2000 4.6000 -0.8921 2.4165 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 1.8326 -2.6361 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2627 -3.0808 1.7479 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9225 4.9814 0.8846 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9596 -2.1655 0.0932 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 -1.1817 -0.8135 N 0 0 1 0 0 0 0 0 0 0 0 0 0.9408 2.3038 -0.4611 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 -1.5036 -0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 -1.1769 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 -1.6797 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 -1.8704 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9979 -1.7840 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 0.3719 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3574 0.2813 -1.0593 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0869 0.9608 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0644 1.3700 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 2.5819 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1102 -2.7206 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 -1.5272 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 0.5452 -2.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 1.3953 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2130 -2.8582 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 3.8095 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 -1.3429 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0310 2.6169 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3066 3.8048 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4459 -3.4821 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6166 -3.5890 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2272 -0.9099 1.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -1.2545 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1279 6.1638 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 -0.9186 -1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 -2.4907 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1579 -2.7772 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 -1.2302 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 -2.8716 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9138 -1.6516 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 0.7241 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 2.9931 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4225 -2.5917 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 -0.9643 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 0.4925 -3.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4257 -0.1690 -2.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 0.4840 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8588 -3.4802 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 -1.8640 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 4.6982 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0810 2.6295 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2065 -4.4842 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7656 -2.8891 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 1.9833 -3.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3539 -4.2082 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4793 -4.0441 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9146 -2.6003 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0493 -0.6748 2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1684 -1.3394 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7757 7.0029 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7717 6.3565 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 6.1406 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 29 1 0 0 0 0 2 20 1 0 0 0 0 2 51 1 0 0 0 0 3 18 2 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 39 1 0 0 0 0 8 24 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 38 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 2 0 0 0 0 21 44 1 0 0 0 0 22 27 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 23 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 60192344 > 1 > 1 28 13 38 27 20 32 25 24 8 39 35 16 22 29 44 14 34 42 18 6 7 15 4 12 33 37 21 30 17 10 2 26 43 23 9 40 3 36 5 11 31 41 19 > 35 1 -0.08 10 0.22 11 0.22 12 0.27 13 -0.16 14 0.45 15 -0.33 17 -0.15 18 0.57 19 0.45 2 -0.68 20 0.28 21 -0.15 22 0.06 23 -0.15 24 0.2 25 -0.15 26 0.08 29 -0.11 3 -0.57 30 0.08 31 0.28 39 0.27 4 -0.36 44 0.15 47 0.15 48 0.15 5 -0.51 51 0.4 55 0.15 56 0.15 6 -0.81 7 0.03 8 -0.57 9 0.16 > 8.2 > 14 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 24 29 30 rings 5 7 13 15 16 17 rings 6 16 17 21 23 25 26 rings 6 6 9 12 13 14 15 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396765800000001 > 70.924 > 71.225 > 10006869 2 18198058282049581892 10074138 170 18192694683924684490 10319926 262 18197764515721047898 10411042 1 18339922731374747007 10675989 125 17686638130649289949 1100329 8 18408886218324689321 11136131 41 17475505553435321713 11445158 3 15767782459878798674 11456790 92 18260837046966099747 11578080 2 17346325838710060186 11763715 3 18055613256953680766 12293681 160 17325805919594585156 12293681 4 18340197510834651119 12788726 201 18263942062331298582 13134695 92 18122906692635685223 13140716 1 18411420635048982113 13540713 5 18114760273704554836 13692114 37 18199751341584483057 13757389 114 18121799231039229844 13782708 43 17845938429815679070 13955234 65 16684294237097769513 14068700 675 18040984181415425370 14178342 30 18335981948688816902 14400156 260 18266483042862736065 14705955 166 18342160164543622058 15219462 58 17909789273020886626 15338160 23 18340193134437173152 15927050 60 17978232651472971306 17980427 26 17260736868696229551 18365409 1 18266734676496403597 19301679 30 18411417289238823458 19319366 153 17467365842810584502 20642791 13 18409165489867678338 21304303 172 18411135835730869099 2132832 1 18259984907245444966 21344244 78 18265884938227496130 23559900 14 17169543236950637791 23845131 108 17835795301182142121 23929065 36 18341037541453939961 25147074 1 18113631088052583710 266924 1 18042703834996803876 345986 75 18043226072423126178 376196 1 17410766965235876381 3882209 13 18341037627870282833 46194498 28 10949845540735294875 6004065 56 18122334937878663123 6086070 43 18050573142770624767 653340 110 18340485552067673603 6697151 62 18049701195848198783 79837 15 18194688055688317193 9658208 31 17910123416970050982 9896288 288 18339353055639989546 > 604.28 11.53 6.8 1.78 6.38 10.43 -0.45 -13.78 4.02 -13.5 2.13 2.45 -0.07 -2.29 > 1297.806 > 339.8 > 2 5 10 $$$$