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0.3521 -5.0005 -4.5449 -3.5092 -0.0572 2.782 1.6719 3.9611 2.8509 3.9957 5.8026 0.5225 -2.395 -2.2142 -2.5963 -0.8534 0.1023 1.2489 -0.1943 -5.2404 -5.9332 -4.6683 -3.8537 -4.825 -5.454 -3.1142 -4.3441 -2.7197 0.3046 0.8115 -0.603 2.7696 0.7915 4.8425 2.8584 4.9327 6.6641 6.0195 -1.5205 2.9094 -1.3072 -2.2756 0.9571 0.4718 -0.5341 -1.5791 -0.1953 1.802 1.9539 -1.8112 3.2659 4.1736 -0.0276 2.9987 4.3383 -0.4726 -2.9358 -1.6081 -2.6833 -0.203 -0.3037 -0.6591 -0.7597 -0.9374 -3.0575 0.636 3.7699 3.0794 -3.0732 5.1511 3.7423 4.9146 4.8729 -0.3461 -0.7132 0.4976 -3.764 -2.9629 -3.1478 -0.6415 -1.8635 -2.3526 -3.5254 -2.1413 -3.0816 0.0112 -0.1726 -0.7835 -0.9717 -3.7164 -3.5711 -2.8459 1.53 -1.3545 -0.1893 -0.8442 0.3763 -1.0427 -0.9252 0.6421 -0.1726 -0.4532 0.2027 -1.3095 0.8274 1.1169 -0.3988 -0.677 -0.1242 0.4354 0.2394 2.1046 -2.1244 -1.1786 0.9648 -0.5893 1.5542 0.7772 0.6125 -2.1164 0.1582 1.7713 -1.2841 1.4644 1.9264 0.128 -0.9088 -0.6269 0.9589 0.8169 0.4357 -0.8205 0.8153 2.4356 2.7672 2.2618 -1.5261 -2.5086 -2.9858 -2.2436 1.5879 -1.2133 2.6206 0.6789 1.0475 -0.4376 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0071880C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.596 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.802 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 538.68 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1153.307 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 1 0 0 0 0 0 1 18