7440396 -OEChem-04242419543D 54 57 0 1 0 0 0 0 0999 V2000 5.5020 -1.5205 1.5300 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 2.9094 -1.3545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8245 -1.3072 -0.1893 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1568 -2.2756 -0.8442 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2169 0.9571 0.3763 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3547 0.4718 -1.0427 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7339 -0.5341 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9623 -1.5791 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9956 -0.1953 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 1.8020 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 1.9539 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 -1.8112 -1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 3.2659 0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 4.1736 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6432 -0.0276 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 2.9987 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 4.3383 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0005 -0.4726 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5449 -2.9358 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5092 -1.6081 2.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0572 -2.6833 -2.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 -0.2030 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 -0.3037 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -0.6591 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8509 -0.7597 1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9957 -0.9374 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8026 -3.0575 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 0.6360 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 3.7699 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 3.0794 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5963 -3.0732 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 5.1511 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 3.7423 1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 4.9146 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1943 4.8729 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2404 -0.3461 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9332 -0.7132 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6683 0.4976 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8537 -3.7640 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 -2.9629 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4540 -3.1478 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1142 -0.6415 2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3441 -1.8635 2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 -2.3526 2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 -3.5254 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8115 -2.1413 -2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 -3.0816 -2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 0.0112 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7915 -0.1726 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8425 -0.7835 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8584 -0.9717 2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 -3.7164 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6641 -3.5711 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0195 -2.8459 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 7440396 > 0.8 > 1 2 > 28 1 -0.33 10 -0.12 11 0.03 12 -0.04 13 0.14 15 -0.14 16 0.49 17 0.06 2 -0.57 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.1 27 0.23 3 -0.42 31 0.4 4 -0.5 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 0.42 7 -0.12 8 0.37 9 0.49 > 4.2 > 9 1 2 acceptor 1 27 hydrophobe 1 4 donor 3 3 5 9 cation 4 8 18 19 20 hydrophobe 5 3 4 7 9 12 rings 6 10 11 13 14 16 17 rings 6 15 22 23 24 25 26 rings 6 5 6 7 9 10 11 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 18 > 0071880C00000001 > 82.596 > 45.802 > 10074138 170 18120357766620505096 10165383 225 17338464193370053856 10369192 42 16700599325224325272 10906281 52 18196946482895477013 10930396 42 17909786012923963874 1100329 8 17907863160450311772 11578080 2 17750776917553161869 12160290 23 17761451882852602944 12422481 6 18057335993499599154 12553582 1 18341613767235974742 12633257 1 18337408118602147139 12644460 14 17979654642667302755 12788726 201 18336562550883439014 13004483 165 18411410709453297240 13009979 54 18261398797979313006 13140716 1 18412829070773997113 13383661 66 16589462789093877994 133893 2 17470128889318061772 13533116 47 17974006456100442611 13583140 156 17759817227153671091 14178342 30 18194968435553725774 14420673 8 17619907263249202934 14713325 29 18196086634663490378 14787075 74 18043825396807738236 14844126 61 18338506439737920778 14955137 171 18340496684786253126 15042514 8 18265614286404554836 15475509 35 17535207844949072795 15775530 1 17554624901892789495 17349148 13 17631737213646689823 1813 80 18412547643236748350 19319366 153 17829343723738392308 20600515 1 17988644146213679069 21033648 29 17203618064357040771 21120745 212 18336553716315377596 21344244 78 18128533954375418747 21421861 104 18193279812973781489 21796203 349 18047222844582269378 22182313 1 17986122815822591351 229495 10 17972022897872591485 23366157 5 17903919212141233157 23419403 2 15549325962117866101 23559900 14 17460028703213833103 23598288 3 18336257951591739150 2748010 2 17912102563775314503 3187 122 18339643339076814756 3380486 145 17982415438828838540 352729 6 18269282261527245717 3886686 26 17401766324650157466 4409770 3 18116985582102163205 484985 159 17534886503885414274 5104073 3 18052556632135594907 513202 73 18267028241569078162 5265222 85 18201720618919540614 7097593 13 18052813934017822639 7970288 3 18334290993962736674 79837 15 17692535516104669680 81228 2 18195233438956576220 90316 7 18343581849962694831 9981440 41 17483653638433428570 > 538.68 9.12 4.95 1.63 7.24 5.56 0.04 -10.95 4.75 -1.81 0.09 0.37 -0.71 -0.93 > 1153.307 > 304 > 2 5 10 $$$$