16472291 -OEChem-04252408223D 52 55 0 0 0 0 0 0 0999 V2000 0.5712 1.1631 0.0485 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7376 -1.3041 -2.1314 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 4.9404 -0.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5383 -1.2751 0.3633 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3646 -3.7056 1.1558 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4888 -0.3052 0.1598 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 1.2766 0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8652 3.3075 -0.1941 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9893 -4.6420 -0.9126 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 0.7189 1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5216 -0.4996 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3212 1.8227 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1173 -0.1023 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6497 -1.0704 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 2.0202 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2757 -1.5731 -0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2510 -1.3767 1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 2.6517 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4387 -2.3394 -0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4142 -2.1430 1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 3.7697 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0080 -2.6244 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7309 2.8112 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 1.7353 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 1.3858 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1863 1.0983 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 0.3690 1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 0.0814 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6136 -0.2832 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 -2.3080 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9995 -3.5999 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 0.2542 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1199 1.1821 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4867 -1.5506 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 0.1080 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 2.3503 -0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0939 2.5531 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.7745 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 -0.2383 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8083 -1.0293 2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9009 -2.7141 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8560 -2.3677 2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9132 -3.2217 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 3.8051 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8416 1.8870 2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 1.3787 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5159 0.0890 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4925 -0.3820 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1657 -2.0362 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4897 -2.5002 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6825 -4.5260 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2938 -5.5706 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 16 1 0 0 0 0 3 21 2 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 15 2 0 0 0 0 8 21 1 0 0 0 0 9 31 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 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 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 16472291 > 1 > 1 41 29 15 21 39 28 43 36 24 44 19 12 23 20 40 14 18 5 10 45 11 4 22 33 27 25 26 16 42 38 30 34 35 13 8 9 7 31 32 17 37 6 2 3 > 42 1 -0.24 10 0.37 11 0.37 12 0.37 13 0.37 14 0.1 15 0.64 16 0.19 17 -0.15 18 0.12 19 -0.15 2 -0.19 20 -0.15 21 0.77 22 -0.15 23 -0.18 24 0.03 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.34 31 0.57 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 51 0.37 52 0.37 6 -0.84 7 -0.79 8 -0.66 9 -0.8 > 7.4 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 1 9 donor 5 1 8 15 18 21 rings 6 14 16 17 19 20 22 rings 6 24 25 26 27 28 29 rings 6 6 7 10 11 12 13 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 00FB58E300000001 > 101.6494 > 50.754 > 10 15 13182752476200575673 10258705 36 17898862507306986339 10319688 140 18264773332346822052 10693767 8 18338230569719800763 10740516 88 17751376190736439827 11463208 1 17899427655946079115 117089 54 18337399249225889186 11761917 116 18339089173460973838 11761917 87 18261688051379726563 11828532 37 18114753736437932146 12539747 72 11167637881937990812 13165053 103 18129933491534396783 13248334 5 18122347049491473268 13533116 47 18196092368434774761 1361 87 17459206182136545472 13782708 43 17968651752751983509 13911852 28 18411417319323966084 13944108 23 8430325632397043510 13947947 140 18059579036048657758 14251764 75 9583517620726923436 14344974 204 18195526988025904958 14359421 15 17603578604288965138 14565420 104 10952059943846708348 15152005 1 18339644443327691054 15152005 304 18337685160529952346 15510800 12 18261110785904389034 155225 6 9799686004862670158 15684393 108 18187372064288869478 16067689 391 18267000835661818469 16067689 68 17773609212748707058 16728300 4 18273497871102459501 17492 89 18337671919873220252 19053607 189 7997673261501780702 19301676 85 18334859450269901403 19303781 99 18335969880173509446 19304671 126 11458421307041481954 1979834 28 17346332521589457132 20028762 73 18200878482109146703 20165401 70 18342737472262015791 2026 5 18338796827795825615 208703 8 18336540539144612994 20982279 24 17677348220617023651 21130935 74 18341896346356871081 21344244 181 18041562545689825363 21585482 111 9943518618730269506 21585483 132 18041552534733371162 21682296 61 18408888451544101033 22002106 203 18409719644071151130 229767 8 18198629818202420854 2303208 19 17459464645338165057 23522609 53 18050324532720483641 23569914 2 13540237602246295347 23569943 247 18338239258629110595 270888 7 9439396926676943672 27425 322 7853576807530724408 3383291 50 18335135449089073659 3472631 163 10737278048025830400 34797466 226 16154546661576102725 3504750 166 18131070425070167329 3918712 181 8790885160014909246 393628 194 9871161944412492106 406291 66 18410011005619315594 4169191 19 8935002568736471895 4366758 26 8357995384829415687 4403749 210 10879986978859137397 474113 269 18342731941139983231 5104073 3 17846501422175155448 5109719 28 9511464459216083695 56633871 153 18343861130200496646 5718773 13 18409729539168566826 6327066 14 9367341531504022384 636783 213 18059287785811779031 6712543 237 15985106310128172839 7970288 3 18409448085777462442 9555976 147 17488758778543653033 9849439 229 9943803383482831268 9962374 69 18197208376709629093 > 597.01 25.19 5.46 1.29 9.73 0.59 0.05 37.57 2.04 -9.18 -0.48 0.94 0.55 0.07 > 1279.473 > 333.3 > 2 5 10 $$$$