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-3.5789 -3.2194 -3.8572 5.3423 6.629 0.4621 -2.2498 0.4423 2.4871 0.0427 -0.2961 -1.434 -1.7781 1.1615 -3.6193 2.5371 3.1751 -4.117 -4.4913 3.2665 1.1583 4.5516 4.6412 -5.4866 -5.861 5.2841 0.4282 -6.3586 -0.9045 1.0542 -1.6116 0.3473 -0.9856 -3.0364 5.4839 7.4634 0.6509 0.1764 -0.1656 0.0793 -2.348 -1.9351 -1.5539 -1.7707 -4.1221 2.7858 5.0718 -5.8907 -6.5399 -7.425 -1.4098 2.0884 0.8339 -1.5182 6.0702 6.0124 4.5033 8.5048 7.3247 7.2495 5.3246 -5.4999 -3.8754 -3.4362 2.9115 0.4722 1.7212 2.4111 -0.6051 -1.8212 2.5243 2.0166 2.2383 1.7192 0.532 2.6523 0.5731 -0.6666 3.949 1.564 1.774 -1.7277 -0.6658 1.7454 4.1575 1.7725 0.524 -2.9679 3.0692 -3.0069 -4.1307 -4.2088 -5.3326 -5.3717 -4.2516 3.5379 0.3783 2.3111 3.5875 3.076 1.4361 2.0518 0.6394 1.2115 2.9147 0.5456 2.7394 -1.6131 5.1615 0.9252 3.2313 -2.1141 -4.1317 -6.2377 -6.3178 4.4514 2.8793 3.8058 0.3522 1.2493 -0.541 -0.019 0.4623 1.8622 -0.1636 0.1765 0.5144 -0.5067 -0.2761 -0.3798 0.0032 0.6451 -1.7229 0.9394 -1.4864 -0.3329 -0.1118 -0.1235 0.0443 0.0171 -0.0782 -0.0786 -0.2065 0.2561 0.1346 0.1797 0.0841 0.3021 -0.2477 0.2133 0.1622 -0.6969 0.1226 -0.7362 -0.3267 0.5621 1.4507 -0.6384 1.532 0.4097 -1.9767 -2.5738 -2.3624 -1.3765 1.3077 1.7343 -0.1699 -0.2152 0.3905 0.2817 0.1118 0.3403 0.5251 -1.0325 -1.0881 -0.3656 1.3198 2.1471 1.8568 -0.3063 -1.2867 -1.1928 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03611D4600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 158.0099 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.93 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18338797948940175048 11136131 41 18189331260897871371 11719270 70 18195238928188453184 12788726 201 18045772653433154898 13383665 225 17973174104592463932 13540713 4 18058168501045309056 13590594 115 17904766922352406235 1361 2 18193558861715508113 13692114 37 18340192029691444603 13835254 42 17907013229630348182 138480 1 17258215168542216631 14340393 34 18338807693619629145 14790565 3 18411978040220827460 15200665 1 18342170081174565290 15320467 1 18338800121834534431 15400415 2 18338797797799070921 15483637 11 18410855503094009851 15776043 110 16539351112693122073 15927050 60 18269552754541502071 16993438 75 18335988661643164131 19315958 150 18049165467724897861 19319366 153 18128242411595036741 19427546 62 18338517417648084949 21133410 38 18272375214618780307 21133410 62 18115286931881086135 21792964 463 17534351329786203244 23559900 14 17473820628916865385 23576562 1 18189352311234099036 23845131 108 18338229367118427772 3103668 31 18338242681643886639 4058900 60 18197222442648837360 4073 2 18193282884550793657 4403749 210 18408318891125022744 4461854 278 18337972150940139667 5080951 261 17823676707353865152 5776283 40 18050304577906274894 653340 110 18267298910074879064 6697151 62 16968834690807693245 6703917 75 18339656538203159188 86090 222 17031384894104984289 9658208 31 18342172289632183224 9777508 108 18340198700065942048 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 709.83 13.92 9.45 1 2.73 14.93 0.02 -19.54 -1.62 -6.71 -1.2 -0.01 -0.11 1.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1554.784 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 387.6 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 29 59 51 4 56 49 55 16 35 40 13 32 61 44 36 31 24 53 28 30 65 8 50 22 26 62 37 18 23 14 54 38 57 12 20 27 60 11 34 3 52 45 46 21 2 63 58 48 43 25 64 17 19 47 15 42 41 39 7 33 10 9 5 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 -0.18 10 -0.62 11 0.37 12 0.37 13 0.37 14 0.37 15 0.41 16 0.1 18 0.31 19 0.18 2 -0.34 20 -0.15 21 -0.15 22 0.62 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.08 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 1.16 36 0.28 37 0.28 4 -0.34 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.36 7 -0.84 8 -0.84 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 5 acceptor 1 6 acceptor 1 8 cation 3 7 9 15 cation 3 9 10 22 cation 6 16 19 20 25 26 29 rings 6 17 18 21 23 24 27 rings 6 28 30 31 32 33 34 rings 6 7 8 11 12 13 14 rings 6 9 10 15 17 18 22 rings 37 0 0 0 0 0 0 0 1 1