24819115 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 34 35 36 37 38 39 40 41 42 17 17 8 8 8 8 7 7 7 6 6 6 6 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 1 1 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 16 16 17 17 18 18 19 20 20 21 21 23 24 26 26 26 27 27 23 24 13 37 15 22 27 42 10 12 28 22 26 34 25 40 41 11 14 15 18 13 16 15 17 29 20 21 19 22 19 30 31 24 32 23 33 25 25 27 35 36 38 39 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 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 33 34 35 36 37 38 39 40 41 42 5.5615 5.5787 2.5115 -0.1178 -4.1626 -8.0132 0.5155 -5.5002 6.7453 -0.8083 -1.0761 1.583 1.4444 -1.8798 0.0641 2.9236 -3.1941 -2.3909 -3.4483 3.561 3.5535 -4.3018 4.8209 4.8285 5.4585 -6.6812 -7.5758 0.697 -1.6775 -2.6082 -4.456 3.0682 3.0547 -5.5578 -7.2093 -6.3815 2.1499 -8.4555 -7.0405 7.2 7.2055 -8.5849 1.2496 1.2212 -2.8087 -3.7231 2.3365 0.0927 0.2729 0.7493 1.7755 -0.1811 -1.56 -0.5964 -1.9373 0.7177 -2.5118 0.0193 0.2469 -2.0335 -1.1246 0.3044 0.3168 1.1892 0.8993 0.8867 1.1842 1.5744 1.4402 1.2685 1.7867 -3.0977 -1.5293 0.0722 0.0943 -0.1743 1.2383 2.6181 -3.7118 2.0829 1.7119 1.9906 1.9815 0.0467 2.7432 -2.7154 0.0188 0.0155 0.3945 0.5836 -0.0104 -0.6391 0.0148 -0.0185 -0.0092 0.0109 0.0172 -0.0372 0.0091 0.0118 -0.0459 -0.0183 -0.0365 -1.1957 1.2203 -0.0651 1.2212 -1.1946 0.0138 -0.7538 0.4649 -0.018 -0.0496 -0.0041 -0.0097 -2.1379 2.1617 -1.0543 -1.6522 -0.8918 0.0178 0.3628 1.3805 0.892 -0.8619 1.3687 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017AB5AB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.7228 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.999 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967536779089091193 10411042 1 17473825503220047286 10670039 82 18337966588678176300 10906281 52 18187093849360984671 12107183 9 18262222328178952322 12236239 1 17677325147809283568 12390115 104 18342471343250276827 12403259 415 18059575862320819482 12422481 6 17459176413866000492 12596602 18 16588027922172089001 12730499 353 18340772550799458147 12760667 363 8934998162405403189 12788726 201 17463702244466505242 13140716 1 17688027930494908610 13540713 4 18337972132980256219 13540713 5 18337933654299699039 13673619 4 13118550798448733144 14257110 125 18409451371242775695 14294032 229 18335133215937519135 14341114 328 17458341961723225024 14461889 52 18186809084592527699 14931854 50 17988362577080666361 15131766 46 16517108421584747412 15183329 4 15482676770702300513 15238133 3 18261387893258094360 15324884 4 17486786439862543702 17980427 23 17531252807028907415 18608769 82 18411421752547581331 20505436 4 17458634471162203690 20554085 129 18200859730160463938 20567600 234 17675927590614554701 21033648 29 18200582726693192192 22122407 14 16950576488131637228 221357 26 16630529518400249544 22149856 69 18264226733881841113 23198884 109 16200155387685880481 23559900 14 18200885071532860502 249999 5 18264767666746862547 25147074 1 18336809944831114335 312425 54 14634870834015507593 335352 9 18339082593275638022 3472631 163 18337394945710668548 34797466 226 16845569820638086821 3918712 181 18411978083192365808 4073 2 18115035105031275819 4098825 35 15410626839519102929 4340502 62 18410570661269010563 439807 62 12607407680701458213 5104073 3 18335702689967738963 53794403 172 18196931282510701649 5385378 56 18337951190724255371 5758199 1 18342741798142739777 59682541 35 18261402165882624049 59682541 52 17131844127333908444 9849439 229 18337106864978849450 9981440 41 18335698356045401139 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 520.97 18.62 2.71 1.53 19.35 2.49 0.02 -16.03 0.61 0.79 0.02 -4.1 -0.94 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1117.97 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 18 16 13 7 9 3 19 5 6 14 12 8 17 2 10 15 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.18 10 0.1 11 0.09 12 0.07 13 0.09 14 -0.15 15 0.47 16 0.03 17 0.09 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.54 23 0.18 24 0.18 25 0.1 26 0.3 27 0.28 28 0.4 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 37 0.45 4 -0.57 40 0.4 41 0.4 42 0.4 5 -0.57 6 -0.68 7 -0.6 8 -0.73 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 donor 1 9 cation 1 9 donor 6 10 11 14 17 18 19 rings 6 16 20 21 23 24 25 rings 6 7 10 11 12 13 15 rings 27 0 0 0 0 0 0 0 1 83