69636333 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 33 7 7 7 7 7 7 7 7 7 7 7 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 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 14 15 16 17 20 22 22 22 2 12 16 13 17 14 16 15 17 12 20 13 21 18 20 19 21 18 28 29 19 30 31 21 32 33 14 15 18 19 23 24 22 25 26 27 1 1 1 1 1 1 2 1 2 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 31 32 33 0.6037 -0.6067 2.3238 -2.3278 1.6659 -1.6652 4.0078 -4.0063 5.0484 -5.0492 -3.0211 1.6543 -1.6555 2.711 -2.7129 1.0549 -1.0595 3.9232 -3.9236 2.8904 -2.8885 3.0329 0.4199 -0.426 2.802 4.0536 2.351 4.988 5.918 -5.9176 -4.9904 -2.2232 -3.9119 1.0171 0.9089 1.8491 1.1699 -0.9304 -0.4358 -1.097 -0.8752 0.4991 -0.0489 -1.702 0.1753 0.2425 0.7088 0.4165 2.0061 1.4488 0.029 -0.1741 -1.5007 -0.9613 -2.7458 2.8118 2.0331 -3.6178 -2.8465 -2.7326 1.3392 -0.0125 -0.4874 0.4736 -1.8036 -2.1207 -0.0275 0.4516 -1.1759 1.8441 0.9619 -1.2722 0.2953 -0.7404 -1.1525 1.2483 -2.6982 0.2026 -0.1149 -0.5181 0.7638 -0.8609 1.6261 -0.4533 0.4159 0.9469 -1.5014 1.7588 -1.2055 2.2807 1.1398 2.1409 2.615 -1.7118 -1.0894 0.9734 2.1118 -3.3101 -2.9269 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042690ED00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.8859 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.792 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18201996651449376743 114674 6 15964246727809263815 11578080 2 18126253463780334521 12236239 1 18342468040204297616 12553582 1 18335414651974758190 12788726 201 18201449025633358433 12824470 246 18199169858472698575 12969540 114 17677626418179778196 13140716 1 16987999539467304929 13911987 19 17387438889739705316 14787075 74 17986098828963252776 14848160 33 17749943354674364170 15375462 189 18412824685532688664 15537594 2 18412268336875786582 15653759 3 15769774645793159368 16752209 62 17846214419822934289 16988056 13 11758101885220889895 17804303 29 16917352554091007601 1813 80 18264783064625864958 18186145 218 16081359718423913725 19433438 38 16588021320680234490 200 152 18333455339122863321 20600515 1 16845296063812611785 20645477 70 17530965757305679674 212916 134 16701747034536720699 22112679 90 18202290207578481081 2255824 54 18335145349136026020 232386 152 17775560979026265373 23366157 5 17699835521905199233 23402539 116 16630529505889893321 235170 7 16443063885138756934 23526113 38 16660363654007428224 23557571 272 16128108758035113720 23598288 3 18271245993857965545 238 59 17459167707630031654 3323516 105 17240481412054620611 351380 3 18342460343617673894 46194498 28 16443356415297744047 474 4 18123189267208880656 5281201 14 16298106462539378678 5902787 121 17346029086608251417 602551 16 17060336335964449350 77492 1 18342464741674676032 9981440 41 17049920907592621312 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 397.96 8.95 2 1.83 0.45 0.84 -0.74 2.4 -1.36 -2.9 0.29 2.56 0.18 -1.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 902.619 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 201.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 4 5 6 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 0.3 10 -0.9 11 -0.9 12 0.11 13 0.11 14 0.23 15 0.23 16 0.04 17 0.04 18 0.41 19 0.41 2 0.3 20 0.48 21 0.72 22 0.14 23 0.15 24 0.15 28 0.4 29 0.4 3 -0.57 30 0.4 31 0.4 32 0.4 33 0.4 4 -0.57 5 -0.57 6 -0.57 7 -0.62 8 -0.62 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 cation 1 10 donor 1 11 donor 1 9 cation 1 9 donor 3 1 3 16 cation 3 1 5 12 cation 3 2 4 17 cation 3 5 7 20 cation 4 6 8 11 21 cation 5 1 3 12 14 16 rings 5 2 4 13 15 17 rings 6 5 7 12 14 18 20 rings 6 6 8 13 15 19 21 rings 22 0 0 0 0 0 0 0 1 72