2345 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 14 15 15 16 4 8 8 4 6 7 17 18 8 11 12 9 19 10 20 13 21 13 22 14 23 15 24 25 16 26 16 27 28 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 0.0384 -1.2881 2.4257 1.2139 -2.2785 2.981 2.982 -1.1662 4.1074 4.1084 -3.5899 -2.0342 4.6711 -4.6571 -3.1013 -4.4127 1.2136 1.2145 2.5486 2.5504 4.5452 4.5471 -3.8025 -1.0303 5.5481 -5.6783 -2.9117 -5.2436 0.5677 2.4489 0.4999 1.3848 0.2801 0.0929 0.0951 1.2167 -0.7297 -0.7276 0.7551 -1.0932 -1.1399 -0.1431 -1.9914 -1.5163 2.0296 2.0313 0.4046 0.4086 -1.0514 -1.0476 1.821 -1.5085 -1.7807 0.2266 -3.0609 -2.2157 -0.0007 0.0007 0.0004 0.0007 -0.0006 1.2083 -1.2077 -0.0005 1.208 -1.2079 0.0007 -0.0014 -0.0001 0.001 -0.001 0.0002 0.8882 -0.8857 2.155 -2.1543 2.1484 -2.1485 0.0014 -0.0024 -0.0003 0.002 -0.0017 0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000092900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.7677 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11046707 91 18408886239356342601 11458722 379 18334296461418492363 11543360 7 15430319182570985451 11578080 2 17605248797075201348 12032990 46 18339928211799982741 12236239 1 17749391434470725910 12346177 29 18341602712079604541 12363563 72 18341336664208643940 12403814 3 13254796815774041787 12553582 1 18334294270926661897 12555020 224 18410001157601911791 13167823 11 18186239532551451306 13675066 3 17560798831533826601 13862211 1 18411697729987401335 1420 369 18411701010461401979 14252887 29 17060342899075150902 14386348 63 18060703875119514926 14576447 43 17894914010462931498 15239191 94 18333730234230548002 15880784 105 16487249993399766319 15885798 251 18412263960657390449 16752209 62 18188478091302826953 17804303 29 18413108377066101113 17834072 8 18260541221901518941 1798214 20 17894627063101747754 18186145 218 13190335764325136213 18915474 69 18113623412687659958 19107657 162 18201720652239236366 19141452 34 17988924509348079455 193927 3 18337681900669892659 19862831 5 17385442124334865688 200 152 16877942715851252092 20281475 54 18411705391206711544 20291156 8 18334012821561622757 20374829 77 18410291419559106391 20403669 9 18341896302943019535 20432913 95 16917350333229035758 20645477 70 18337109084954728078 21267235 1 18408611378977687371 2215653 11 18202000997792457895 22646028 1 18113898256113435714 22646028 28 18334574650723758650 22959321 94 18409443683056163002 23402539 116 18272081661334086557 23402655 69 13912323473692797454 23403322 49 18410857668110825031 23559900 14 18413105086942109544 26918003 58 17561361768692004034 3004659 81 18186803586596259094 3060560 45 15068623786464671890 314173 41 18336833081782209096 351380 3 18187085057046153723 4325135 7 18334858347058501980 4921388 177 15430329074060081875 5104073 3 18341898540926696249 5281201 14 13695863693269384362 559249 180 18042396933207188403 573450 72 18334008354874756345 5924683 9 16773223115656880431 67856867 119 18187928451833306036 960060 61 17458063785123336998 9709674 26 18192995048225753531 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 317.53 10.73 1.81 0.98 0.73 0.22 0 -4.88 0 -1.31 0 1.34 -0.13 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 679.521 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 175.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 19 15 6 9 12 21 18 8 4 20 2 5 3 17 13 10 16 7 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 26 1 -0.43 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.14 4 0.42 5 0.09 6 -0.15 7 -0.15 8 0.63 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 3 1 2 acceptor 6 3 6 7 9 10 13 rings 6 5 11 12 14 15 16 rings 16 0 0 0 0 0 0 0 1 1