164672 -OEChem-03232314083D 68 71 0 1 0 0 0 0 0999 V2000 0.0990 -1.5733 1.6086 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 2.3694 1.2559 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1912 -1.1804 -0.8339 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1884 0.8354 -1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 -0.0711 -0.1777 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1188 1.0400 0.2356 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4717 0.9405 -0.4866 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1177 -0.4519 -0.1766 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5118 -0.6211 -0.8949 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1023 0.3888 0.6552 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2632 -1.4366 0.1974 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1260 -1.6221 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4581 0.5525 -0.4763 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6905 2.3270 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 2.1139 -0.1436 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1262 1.9222 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8227 1.9369 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2078 -1.9699 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -0.0724 -1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4317 -0.2732 0.3231 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9896 0.4209 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 -0.6185 -2.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6841 -2.0715 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6373 -0.9331 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5539 0.3173 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 -1.7928 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -0.3420 0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4259 -0.1350 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 0.9569 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2883 1.0062 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3146 -0.4664 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 0.2096 1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 -2.2820 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5547 -2.5466 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 -1.7725 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3482 0.5081 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 3.1244 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 2.7012 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9903 3.0259 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8148 2.2313 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 2.4251 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7756 2.1105 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4884 2.7119 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 -2.8215 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0876 -2.0947 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 -0.9055 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 -0.1781 -2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 0.8467 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6940 -0.0690 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7271 1.2098 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1848 0.5670 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7857 -1.4894 -2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3294 -0.6606 -2.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8473 0.2739 -2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8307 -2.0634 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1974 -3.0286 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5493 -1.0266 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9416 -0.9998 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5815 -0.9598 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 1.3928 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 0.2067 2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0481 3.1527 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8270 -2.0730 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 -2.2410 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -2.2939 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6491 0.1297 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9116 -1.4036 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 -1.0549 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 59 1 0 0 0 0 2 15 1 0 0 0 0 2 62 1 0 0 0 0 3 28 1 0 0 0 0 3 68 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 M END > 164672 > 0.8 > 1 4 8 6 7 5 3 2 > 11 1 -0.68 11 0.28 15 0.28 2 -0.68 27 0.06 28 0.66 3 -0.65 4 -0.57 59 0.4 62 0.4 68 0.5 > 6.2 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 28 anion 5 5 6 10 14 16 rings 6 5 6 7 8 11 12 rings 6 7 8 9 13 15 17 rings 6 9 13 18 21 23 24 rings > 28 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 0002834000000001 > 99.729 > 61.073 > 10076449 9 18131077048030803768 10675989 125 16896224025231010277 10906281 52 18339094747737198930 11089746 13 10807934847170023722 11488393 25 17273710749844421710 11578080 2 14404085490580722352 12166972 35 17821733866292212340 12236239 1 17748826302605359508 12422481 6 17489590077826504228 12596602 18 17458060456639707864 12633257 1 16917067806612974721 12788726 201 18057883550648616336 13140716 1 18195807599059366323 13224815 77 18260829341192662157 13782708 43 17275100618482967382 14341114 176 18413671309454518569 14787075 74 18186800279650769848 14856354 85 18336552706623672839 14955137 171 18131072657931156016 15183329 4 18342452634863443214 15209289 33 18333447655811265363 15685185 35 17245287541454408500 15788980 27 17275100660646506983 17349148 13 17894349986034294240 17844677 252 17489866042756072760 1813 80 17385724647747807582 18608769 82 18334581286285142786 18927931 339 18411416228781730375 20028762 73 18199744907149201687 21033648 29 16916486104658253162 21150785 3 16153430575515984946 21236236 1 18411419492450330064 21267235 1 18410577305192865011 22182313 1 17988652839222205429 23402539 116 18272359888940643677 23522609 53 18193867961658882464 23559900 14 18270668883139328672 23569914 152 12112503177196653530 23569943 247 17845374341358495926 3004659 81 18335137554461278682 335352 9 18410569583685932845 3383291 50 18335134341145870770 34797466 226 18200886162291400268 350125 39 18408325501158390273 4258327 124 15937559098781228614 5104073 3 18268419162448076226 59755656 215 18341890758071382926 9896288 288 18201168646463827073 > 552.75 14.31 2.29 1.44 17.85 0.56 -0.39 -3.72 0.22 -1.68 0.33 -0.64 -0.23 0.17 > 1158.021 > 308.2 > 2 5 10 $$$$