2853270 -OEChem-04242417123D 40 42 0 0 0 0 0 0 0999 V2000 8.3106 -0.6677 0.1099 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.2278 -1.0598 0.9214 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8733 1.4728 1.6597 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 -0.5922 -1.6144 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2677 0.7265 -0.9370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2822 0.0235 -0.1764 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4489 -0.5754 -1.1339 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 0.6386 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 0.8044 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6575 -0.1337 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 -0.2477 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 1.2063 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 1.0791 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1286 0.0609 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4534 -0.0612 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8476 1.9752 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 0.5107 0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3216 -0.9393 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9753 0.8350 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1724 1.8532 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7802 0.3516 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7059 -1.0983 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4351 -0.4529 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7876 -2.3982 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9938 -3.3113 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8192 -1.1771 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8195 1.8452 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7244 -0.6330 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 2.7741 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9774 1.1508 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7992 -1.4619 -1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5662 2.5580 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3353 0.8610 1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2015 -1.7285 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2321 -2.4785 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1308 -2.6979 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6912 -4.3503 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5676 -3.2479 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6673 -3.0124 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4526 1.4303 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 3 9 2 0 0 0 0 4 11 2 0 0 0 0 5 19 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 3 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 16 29 1 0 0 0 0 17 21 1 0 0 0 0 17 30 1 0 0 0 0 18 22 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 24 25 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 2853270 > 0.8 > 1 4 5 2 3 > 34 1 -0.11 10 0.12 11 0.62 12 -0.18 13 0.03 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.11 24 0.28 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 40 0.45 5 -0.53 6 -0.18 7 -0.43 8 0.03 9 0.62 > 4.4 > 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 7 8 9 11 rings 6 10 17 18 21 22 23 rings 6 13 14 15 16 19 20 rings > 25 > 0 > 0 > 0 > 1 > 0 > 1 > 6 > 002B899600000001 > 83.7835 > 45.671 > 10 15 18272077319707492152 11089746 13 16443353061582400364 11315181 36 17968100806515171469 11545043 162 18410011061469045905 11646440 116 16988842779155242682 11796584 16 18335983082216902155 11963148 33 18408317787904373554 12091667 2 17022627450591762336 12236239 1 16153429432696150656 13583140 156 18341323431773016701 13631057 29 18334857238482290019 13782708 43 18411421730234156690 13862211 1 17418089880560247684 14251751 18 18410016567374551871 14251764 18 15697993038338835160 14294032 229 17386555862218867813 14849402 71 14404604576629398546 15183329 4 14562528492150821650 15461852 350 18187091654986150534 16114785 44 17983869887345740929 18335252 98 18341901822640581026 18643901 69 18334015021650690051 18927931 339 18186524315470612043 19489759 90 18040718034833829717 20281389 69 8934997062350515054 21033648 29 17916285191538078728 21054139 6 17822010925905412058 21267235 1 17561369444774325956 21623969 137 17703795816532323366 21682296 61 17345202112225202094 21781051 124 18058747887595921206 21792961 116 17988648450952571142 220451 1 17895195458962963472 2303208 19 18201446865364924406 23081809 10 16660363662887369984 23402539 116 16660365874600270645 23559900 14 18335415781651689321 23569914 152 12689530169382752626 29717793 49 16153714181329315402 314194 84 17203324481819588484 34797466 226 18187096039625702420 3545911 37 17561078086919676700 397830 11 18269265932377558440 4073 2 18270688566778598170 4325135 7 15574714664945343446 5104073 3 16486674979468896130 5718773 13 18196373835169833707 636775 8 18271540736584960518 7495541 125 18341618156608226304 999808 66 18202570578753786854 > 486.99 19.64 2.08 1.25 17.64 1.48 0.08 8.36 -0.44 -5.11 -0.26 0.16 -0.08 2.24 > 1043.992 > 275.7 > 2 5 10 $$$$