3163412 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 16 8 8 7 7 7 6 6 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 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 14 14 16 17 17 18 18 19 19 19 20 21 21 22 23 24 24 25 25 26 23 26 15 20 12 15 30 8 13 9 20 31 8 9 10 15 14 11 27 16 19 13 17 18 16 28 29 21 32 22 33 34 35 36 23 22 37 38 24 25 39 26 40 41 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 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 -0.8752 0.6592 -3.9336 2.4738 1.5442 -1.6707 -0.4441 0.8402 -1.6415 -0.4375 -1.6312 3.2168 2.7475 -2.8351 1.3037 -2.83 4.4112 3.497 -1.6254 -2.7817 5.149 4.6931 -2.4811 -3.3505 -2.6744 -1.3236 0.4976 -3.8079 -3.7656 2.8272 -0.7723 4.7739 3.1526 -1.4403 -2.5822 -0.85 6.0793 5.2681 -4.4141 -3.1543 -0.5785 3.0063 -1.2274 0.7385 -0.097 -0.7839 0.2721 -1.8242 -1.1183 -1.1242 -3.2172 -3.9116 0.2749 -0.0858 -1.8187 -0.8157 -3.2123 0.9822 0.2734 -5.4019 1.1288 1.3347 0.9802 2.5635 3.5929 4.8323 4.6583 -3.762 -1.3663 -3.7434 0.1482 0.7246 1.2594 0.0065 -5.7358 -5.8161 -5.819 1.8844 1.2551 3.4997 5.8022 5.4224 -0.2093 -2.5662 0.4016 -1.7114 0.8423 0.1017 0.0153 -0.1961 0.1546 0.072 0.2687 -0.5884 0.6744 0.3512 -1.6121 0.4083 -0.7409 1.7991 0.3284 0.2233 0.3875 1.6566 0.079 0.1502 -0.0418 -0.2479 -0.0358 0.4696 0.5635 -2.6316 -0.0475 -1.7268 2.7954 1.3541 -0.0073 -0.3231 0.2787 2.5361 0.3279 -0.0295 -0.4191 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0030451400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.1384 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18266150951179211488 10165383 225 17620520884434608321 10411042 1 17905891727179777186 10937287 8 18194397788787152153 1100329 8 18120940761782102931 11059845 2 18120909769535674200 11552529 35 18261942064066370922 11582403 64 17413830342228114666 11725454 13 17702641303605965730 11763715 3 17828780760905589990 12107183 9 18118388554950037762 12156800 1 11188891518795956469 12173636 292 18410290268465647231 12236239 1 17388247103279019586 12788726 201 18116161141269451650 13009979 54 17897165934604126834 13140716 1 18193274328289488185 13583140 156 17988072413796455826 138480 1 16752684963708692385 13911987 19 18334283263579837901 13965767 371 17608089758615887812 15684970 41 17398986119505381770 15876981 60 18117283777370583932 15961568 22 17763178447016554264 16988056 13 16606306976292219204 17818456 19 18334283263305745386 17980427 26 17836064690104947646 20567600 299 16896797961609826645 20600515 1 18054243282297239363 21033650 10 18116736147939689188 21133410 127 17247536772413816948 21133410 221 17484479608385931216 21304303 282 18194088912103359039 21591340 35 17407962085531041384 22149856 69 17904224546580087329 22956985 138 16748452458211846658 23419403 2 17252554268702784135 23557571 272 18200047264187625470 23559900 14 18269850834183616894 238 59 16414620567711603580 24771293 8 18200882868072453401 3187 122 17907836737468635336 469060 322 18194141800457574283 550186 7 18342464763687245454 57124632 79 17760926242853275361 6700243 42 17623614055968180830 7808743 9 18409737253062316328 84936 182 17764590915298154097 90316 7 18266743678104277491 9849439 229 18194117413274986257 9981440 41 18263922129688570529 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 512.24 7.83 6.92 1.34 10 1.42 -0.47 3.48 2.18 -10.95 0.37 1.57 -0.29 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1124.94 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 17 16 21 24 4 18 20 9 10 8 15 19 2 22 3 12 6 13 7 14 11 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.08 10 -0.15 11 -0.14 12 0.12 13 0.18 14 -0.15 15 0.63 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.57 20 0.71 21 -0.15 22 -0.15 23 -0.05 24 -0.15 25 -0.15 26 -0.11 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.37 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 5 -0.63 6 -0.55 7 0.09 8 0.36 9 0.12 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 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 5 1 23 24 25 26 rings 6 12 13 17 18 21 22 rings 6 4 5 8 12 13 15 rings 6 7 9 10 11 14 16 rings 26 0 0 0 0 0 0 0 1 8