72677827 -OEChem-04232414473D 59 63 0 1 0 0 0 0 0999 V2000 4.6001 -0.8921 2.4164 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 1.8326 -2.6359 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 4.9813 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 -0.8136 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 -1.5035 -0.0555 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 -1.8705 0.7510 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 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3575 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 -0.0935 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 -2.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 1.3952 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 -2.8581 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 3.8095 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 -1.3430 0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 2.6168 0.6213 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 -5.4460 -3.4820 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6166 -3.5888 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2271 -0.9099 1.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2668 -1.2545 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1278 6.1636 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 -0.9186 -1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 -2.4906 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1579 -2.7774 1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8173 -1.2304 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 -2.8716 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 -1.6516 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1696 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 -2.5918 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 0.4927 -3.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -0.1689 -2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 0.4839 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8588 -3.4801 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 -1.8639 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 4.6982 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0811 2.6294 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2065 -4.4841 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7656 -2.8890 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 1.9835 -3.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9146 -2.6002 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3540 -4.2081 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4794 -4.0440 -0.2711 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 7.1685 -1.3393 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7756 7.0028 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7716 6.3564 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 6.1405 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 > 72677827 > 1 > 1 29 54 65 45 58 47 41 7 19 30 16 10 56 44 33 61 55 49 32 36 2 43 46 59 17 24 35 27 40 62 31 18 50 21 14 22 4 52 12 48 8 38 60 26 39 13 15 34 20 64 63 11 25 51 28 53 57 6 23 42 37 3 9 5 > 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 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454F9C300000001 > 70.9245 > 71.225 > 10006869 2 18198058282049581892 10074138 170 18192694683924684490 10319926 262 18197483040744337242 10411042 1 18339922731364197503 10675989 125 17686638130649289949 1100329 8 18408604743342703913 11136131 41 17475505553435321721 11445158 3 15767782459868255674 11456790 92 18260835943143706379 11578080 2 17346325838710060186 11763715 3 18055613256953674270 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 17845938429810391326 13955234 65 16684294237081951753 14068700 675 18040984181415425370 14178342 30 18335981952978502934 14400156 260 18266483042862736065 14705955 166 18342160164538347306 15219462 58 17909789273015611874 15338160 23 18340193134437173152 15927050 60 17978232651472971298 17980427 26 17260736868696229551 18365409 1 18266734676496403597 19301679 30 18411980248014151438 19319366 153 17467365842810584502 20642791 13 18336543833406011322 21304303 172 18411135835730869099 2132832 1 18259984907245444966 21344244 78 18265884938227496130 23559900 14 17169543236940088271 23845131 108 17835795301182142121 23929065 36 18341037541422291457 25147074 1 18113631088052577214 266924 1 18042703834996803876 345986 75 18043226072423126178 376196 1 17410766965220026149 3882209 13 18341037627870282825 46194498 28 10949845540740569627 6004065 56 18122334942168355675 6086070 43 18050573147049767831 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 > 1297.835 > 339.8 > 2 5 10 $$$$