69571846 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 29 30 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 3 -1 7 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 11 12 12 13 13 14 14 15 16 16 17 17 19 19 19 10 11 7 7 8 10 11 10 12 24 18 9 20 21 13 14 15 15 19 16 22 17 23 25 18 26 18 27 28 29 30 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 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 29 30 -1.395 -2.2542 5.2478 4.7129 -1.7588 -3.0762 4.4373 -0.6639 0.677 -2.027 -2.4673 -3.8186 1.5944 1.0055 -3.5639 2.8403 2.2513 3.1687 -4.9106 -0.7567 -0.7451 1.3526 0.3092 -3.3121 -4.1381 3.5297 2.4736 -4.4969 -5.4575 -5.6323 -2.3045 2.1809 -0.789 1.1552 -0.0654 -1.1665 0.1549 -0.1088 -0.0401 -1.2555 1.1331 -0.0337 -1.0778 1.0621 1.0919 -1.0132 1.1268 0.0892 -0.1395 -1.0353 0.7179 -1.9429 1.8845 -1.994 1.999 -1.8399 2.0016 -0.4045 0.8026 -0.91 0.2122 1.2285 -0.6515 -1.5193 0.779 -0.8379 -0.8136 1.7406 1.0689 0.0649 0.6217 -1.0503 1.234 0.2796 -0.3749 0.6102 -0.3443 -0.179 -2.0687 2.321 2.4562 1.8457 0.1452 -1.3785 -0.5273 0.7613 -0.95 -3.0474 -2.1826 -1.7774 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0425950600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.5126 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17313098661616214781 11543360 7 17917719015304565264 12363563 72 16128376003557857872 13296908 3 15841546366617994320 13764800 53 14273736214202311865 14251764 30 18052263087995313695 14341114 176 10375876294464028430 14341114 328 8502364572579608614 15209294 21 11314029080062429660 16752209 62 18131341986697921491 17780758 139 10519164559817761750 17870717 6 17560812008409036661 1813 80 13110692682970548784 18186145 218 17240777185388851186 19784866 240 15554448539446722877 19784866 34 16732982050768018624 19862831 5 18334852831254682057 200 152 15267339626236860151 20112054 13 15285358413960319050 20645476 183 18260259768136485043 20871999 31 18202567271618114264 21618674 25 14562800011846923233 21637258 2 14692275280045503589 231179 274 16587744231144785768 23402539 116 18273215270622829217 23402655 69 18040991817455346725 23403322 49 16559033770260785887 23500284 214 14634865336409258929 23503953 91 10881405322102200919 23559900 14 17917980694608093712 23598291 2 18193552268487151826 25 1 17313383409484553610 26918003 58 13039183715096035487 27216 239 14851894685394448197 2838139 119 16661466455801361765 3082319 5 18410007732394559657 4028521 119 17675921001802439141 56616090 284 18201430424462334343 633830 44 17751080202526197073 76465 3 15913329078781292350 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 352.59 9.58 1.66 1.55 4.06 0.22 0.02 -1.99 6.38 -0.09 -0.14 -1.01 -0.24 -0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 754.821 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 194.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 9 6 4 8 3 5 7 10 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.57 10 0.69 11 0.62 12 -0.03 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 0.13 19 0.14 2 -0.57 22 0.15 23 0.15 24 0.37 25 0.15 26 0.15 27 0.15 3 -0.52 4 -0.52 5 -0.42 6 -0.54 7 0.91 8 0.44 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 6 donor 6 5 6 10 11 12 15 rings 6 9 13 14 16 17 18 rings 19 0 0 0 0 0 0 0 1 4