5139184 -OEChem-04252407523D 66 69 0 0 0 0 0 0 0999 V2000 -8.2039 1.0292 -1.3401 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0241 -2.9033 0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5678 0.0716 1.6136 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0168 0.9570 1.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5976 1.4510 -0.9457 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9472 1.1567 -0.7877 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1411 -0.9474 -0.6694 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5904 -1.1986 0.2929 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5774 0.9873 -0.1454 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7229 -0.8650 0.0899 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8240 0.4629 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8596 -0.8795 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8599 2.5869 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1716 0.4641 -0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3915 -1.6785 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0198 -1.6999 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1688 3.4275 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 -0.0419 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2337 -1.6994 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4561 -0.0124 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1011 4.9229 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5304 -2.4789 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 1.1445 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 -1.1412 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 1.1726 1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6901 -1.1130 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 0.0438 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 -0.7507 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8163 -0.1056 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0872 -0.5788 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7775 -0.0157 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8597 -1.4578 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6599 0.5817 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2048 -1.1762 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0050 0.8632 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1798 0.2777 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1807 -0.8571 -1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8638 2.8234 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5752 2.8356 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1666 -2.7071 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9670 -1.2278 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2680 -2.1156 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1681 3.1789 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4638 3.1809 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6562 -2.1412 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4704 -0.6730 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3278 5.4872 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8242 5.2114 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1019 5.2121 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1518 -2.0392 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3281 -3.5218 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1026 -2.4679 1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 2.0343 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 -2.0560 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 2.0764 1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 -2.0200 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5283 -1.7368 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 -0.8447 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3825 -1.7300 -0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4249 -2.3642 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1267 1.3084 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7796 -1.8717 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4362 1.7701 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2312 -1.1277 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9016 -1.7257 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1660 -0.5243 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 2 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 2 0 0 0 0 5 36 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 59 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 35 2 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > 5139184 > 1.2 > 1 8 20 10 11 5 16 14 17 23 13 7 21 2 25 27 3 19 6 26 4 24 9 22 18 12 15 > 43 1 -0.57 10 -0.55 11 0.29 12 -0.24 13 0.3 14 0.69 15 0.3 16 0.71 18 0.13 2 -0.57 20 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.34 29 0.57 3 -0.36 30 0.12 31 0.09 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.42 37 0.06 4 -0.57 42 0.27 5 -0.57 53 0.15 54 0.15 55 0.15 56 0.15 59 0.37 6 -0.42 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.42 8 0.03 9 -0.57 > 11 > 14 1 1 acceptor 1 10 donor 1 2 acceptor 1 21 hydrophobe 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 3 8 9 18 cation 5 8 9 11 12 18 rings 6 20 23 24 25 26 27 rings 6 30 31 32 33 34 35 rings 6 6 7 11 12 14 16 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 27 > 004E6AF000000001 > 85.8103 > 71.173 > 10076449 9 18342175583602613091 11061554 47 18113611301751038204 11135926 11 15554442981870065613 11408170 108 15195299612117293086 11456790 92 12901554538086972798 12013929 94 18335703875215506499 12082328 90 18411695461579563423 12089408 11 17531238435593269250 12539745 222 15554457283779183523 12664476 115 12829483775173530054 12728209 37 8142085356598708436 131240 100 18339643451669059298 13553643 46 11386362634255567950 13947947 74 18202563974059437266 13974486 27 18341045332589522969 14344974 52 18041281062755707538 150020 25 18343580755378855434 15065858 18 18130784543963101466 15247644 1 15123509220500040988 15461852 350 18410292510174746977 155225 1 15357694193642107750 15530121 191 18271799138691999744 15554971 5 17676479519818953890 1577012 14 17968091980863306632 15890870 6 18273498975479390526 16728433 110 16702016501206767738 1754911 235 18187082858776895334 17686467 74 17822288016184632717 1818759 1 15769777962088284310 20105231 36 18131068268928402879 21057603 192 18202566143672582329 21792934 111 8646773292307469330 21792961 116 17917712400548358611 232437 2 17561085821676138038 23576562 1 18115868675281481092 24771293 8 17821730494721532572 306946 40 10665218272835690315 3092352 35 17240478118094780170 3711267 37 16950573142905677060 44389302 135 11095891437502757740 5028188 123 18408040689319294381 54039377 194 17988643021391137815 54728670 133 15482402950496685217 5937810 71 18337674105093805961 636775 8 18335139830630766219 6673363 416 18260266343715766749 6691757 9 16081096973794242105 9953998 17 9151173164938047449 9962374 69 13182729352571076840 > 707.19 46.21 3.01 1.22 89.47 3.51 0.11 -8.39 -19.61 -11.32 -0.32 0.81 0.16 1.52 > 1519.251 > 389.4 > 2 5 10 $$$$