65434361 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 31 32 9 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 10 11 11 12 12 13 13 14 15 15 16 17 17 18 19 19 19 10 8 19 9 7 9 20 14 28 29 8 9 10 11 12 13 15 14 21 17 22 16 23 18 16 24 25 18 26 27 30 31 32 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 2 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 31 32 -0.7436 -2.8202 -0.4054 0.6647 5.3442 -1.7441 2.0353 -2.8866 -0.4493 -1.8343 3.0095 2.4108 -4.1194 4.3589 -3.0671 -4.2096 3.7604 4.7344 -4.0388 0.4962 2.7177 1.717 -5.0489 -3.1371 -5.1689 4.0541 5.7827 6.3227 5.0731 -3.8003 -4.4511 -4.7638 -2.2887 1.911 1.633 -0.306 -1.4498 -0.1825 0.0475 0.5599 0.4694 -1.5645 -0.8704 1.3141 -0.0796 -0.5219 -2.2039 -1.4614 1.6625 0.7447 2.5867 -1.244 -1.8586 2.0781 0.4294 -3.2797 -1.9606 2.6484 1.0283 -1.1972 -2.3682 3.6509 2.2646 2.4991 -0.589 0.3313 -0.7011 0.0744 0.7528 -0.1327 0.0185 0.1661 -0.2731 -0.3002 0.4111 -0.4295 0.2973 0.3559 -0.169 0.1296 -0.4851 -0.0922 0.6348 0.4304 0.7604 -0.7499 0.5274 -0.2997 0.2312 -0.8339 -0.1399 0.7131 1.078 0.7332 1.5971 -0.1816 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E672F900000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.0505 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.53 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18336829813866134260 10616163 171 18339927120604541798 11405975 8 18410291389605215880 12107183 9 18048876291058241026 12173636 292 18342453768254592693 12236239 1 18186802495727209259 12251169 10 18411138043290843988 12390115 104 17986974989369739985 12670546 56 18340482356637917584 13167823 11 18407759252949530666 13583140 156 17203034232034878834 13675066 3 17918270939965927478 13862211 1 18269835471259678535 14420673 8 18194404381957928098 15042514 8 18268432519981612343 15196674 1 18408885144260936436 15442244 35 18408886252246681676 17492 89 18410014355572604058 17804303 29 18271809076828538339 17844677 252 18341339958907716808 1813 80 17240487983534042334 18186145 218 16805316730120378218 19050596 39 18408321094864459200 19422 9 18334576871237531964 200 152 18336824290015939151 20281475 54 18335416889784523340 20510252 161 18201728361906077393 21065198 48 18408323302456712668 21065198 57 18413106169384300256 21267235 1 18335991938497546938 2306618 200 18060147548332575699 23402539 116 18272081726095822997 23503953 91 18410288078217176576 23557571 272 18130520690129826844 23559900 14 18270674384928916904 312423 11 18114190760640009212 335352 9 18266177240795271260 4214541 1 18410573972382827672 474 4 17460318986999838564 5104073 3 18408601466129722496 559249 180 18337104558344417994 573450 72 18410288107965163642 633830 44 16588026801348927276 77779 3 18410013256070713720 9709674 26 18411426124123123286 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 362.04 10.72 2.43 0.74 7.04 0.33 0.01 -0.22 1.8 -2.13 0.03 0.11 0.04 -1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 782.213 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 9 5 33 19 2 29 14 22 34 25 30 11 1 6 13 26 20 18 10 28 16 3 8 24 31 23 27 17 12 32 7 15 4 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.19 10 0.19 11 -0.15 12 -0.15 13 -0.15 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.28 2 -0.36 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.57 4 -0.55 5 -0.9 6 0.09 7 0.12 8 0.08 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 6 8 10 13 15 16 rings 6 7 11 12 14 17 18 rings 19 0 0 0 0 0 0 0 1 2