19592 -OEChem-04262418353D 45 47 0 1 0 0 0 0 0999 V2000 3.3761 -0.7786 -0.1757 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2312 1.3870 -0.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9633 -0.8134 -0.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2286 -1.0262 0.6122 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7890 -2.2445 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3108 -2.2408 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9665 0.2735 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 -1.0079 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2001 0.2694 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7212 -0.9596 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 1.5001 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8553 1.4842 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 -1.1266 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 -0.7322 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1282 2.6985 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3214 2.6914 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 -1.0654 1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 -0.6711 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 -0.8376 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 0.5017 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 1.0075 1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 1.4226 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4763 0.2679 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4231 -1.2124 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 -3.1698 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4503 -2.2624 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6780 -2.2510 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 -3.1454 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9171 -0.9614 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 -1.0998 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 1.5361 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7949 1.4925 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2532 -1.3096 2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -0.5959 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7161 3.6361 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8412 3.6233 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 -1.2208 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 -0.5149 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3477 1.9077 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 1.2867 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 0.2605 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4182 0.9660 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9502 2.3614 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 1.7029 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1811 1.2121 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 23 1 0 0 0 0 2 45 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 19592 > 0.8 > 1 16 31 28 38 29 49 40 60 57 62 52 41 59 26 39 20 8 35 24 18 56 48 27 47 50 30 44 53 42 4 15 46 25 45 36 19 11 7 23 54 22 17 51 9 21 55 34 32 3 43 5 58 61 14 6 2 37 13 33 10 12 > 28 1 -0.36 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.65 20 0.34 23 0.66 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.29 45 0.5 7 -0.14 8 0.14 9 -0.14 > 4.8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 3 20 21 22 hydrophobe 6 10 13 14 17 18 19 rings 6 4 5 6 7 8 9 rings 6 7 9 11 12 15 16 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00004C8800000001 > 76.4538 > 40.687 > 10411042 1 17978510064370702735 10498660 4 18342451509297214161 10595046 47 18409165536943272982 10646746 165 18412261722652108706 10670039 82 18408037403473912976 10937287 8 17623299273489336977 11089746 13 17967531298726476604 11112241 14 14707489277699173284 11315181 36 17967816093269931990 11640471 11 18041284249521201467 12107183 9 17903350408063121578 12166972 35 17677053567683096317 12236239 1 18113614586261036162 12403259 415 17846494872275532712 12596602 18 17022905661451448185 12633257 1 16950555628028679304 12670546 177 16343696668592466428 12788726 201 18262509412203973651 13583140 156 17917992797662643566 13631057 29 18041840752782212923 13911987 19 16558753459547389664 14251764 38 18336833099158043332 14251764 75 17694509144183848153 14739800 52 18266718290921707264 15183329 4 18340491071838860566 15209294 21 17967814924985930350 15788980 27 17632858637780650950 17349148 13 17822012059565560223 17844677 252 18338524131145789646 17980427 23 18260555540927079309 193927 3 10807642441580717817 19489759 90 18410292531697244626 20511986 3 17968078807956133077 20645477 56 18341055129761793715 21033648 29 17846203484461561968 21033650 10 18194993827495273364 221357 26 18202560708960996057 22393880 68 18272650134478241714 22950370 63 10807939266986497458 23227448 37 18410573972899974493 23402539 116 18410571803313560662 235170 7 17417821633650461245 23522609 53 11455058042775270450 23557571 272 18343306989314728319 23559900 14 17986385581737611182 23569914 2 17693604443376878376 23569943 247 16734652088814666642 255183 451 17623274388929008599 2838139 119 18412261710158162116 341906 21 18410565189211643992 3472631 163 18266176137469198261 34797466 226 17988933313619287332 351380 180 18411419531432271644 3545911 37 18411984650196360927 4214541 1 18410857650566803119 441001 317 18410575080616076945 445580 37 18336837471819151820 474 4 17821732736261781504 5104073 3 17894912888701060026 5283173 99 18341894069390889200 531348 171 18202000997434528359 59755656 520 17240488000445159131 6327066 14 18190454953602753149 6328613 192 17822305625761680076 633830 44 17967254225986061182 7808743 9 18339360747868043369 7970288 3 9797961975126505101 9981440 41 18334860506868272915 > 455.72 13.22 2.5 1.15 12.69 0.95 0.18 4.1 -2.79 -3.55 0.11 0.41 -0.05 -0.32 > 983.542 > 249.4 > 2 5 10 $$$$