70690103 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 8 8 8 8 7 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 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 19 19 19 20 20 20 21 21 21 16 19 17 20 18 21 12 6 12 26 7 8 22 9 23 24 10 25 13 27 11 28 14 15 13 29 17 30 16 31 18 18 32 33 34 35 36 37 38 39 40 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 6 5 7 8 22 3 1 8 6 25 10 28 11 2 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 -2.8044 -4.0745 -4.7803 5.7382 3.7754 3.1017 3.8144 1.6769 5.2984 0.6399 -0.7788 5.1489 5.9178 -1.7712 -1.1305 -2.4744 -3.1152 -3.4667 -1.7292 -3.63 -5.3565 3.1643 3.4701 3.5891 1.545 3.2294 5.888 0.8375 6.9959 -1.4437 -0.3529 -1.1599 -1.0938 -2.1755 -3.0388 -3.1052 -4.524 -6.4039 -5.3169 -4.8408 2.5487 -2.059 0.6168 0.3499 0.0303 -0.4817 -0.0491 -0.038 -0.1849 -0.8856 -0.4924 0.0946 -0.1507 -1.4683 0.8562 1.2286 -1.0959 0.2525 3.4818 -3.413 0.8593 -1.5756 -0.6695 0.9933 1.037 0.1825 -0.3047 -1.9538 -0.2323 -2.5019 1.6019 3.3557 3.4563 4.4812 -3.6059 -3.706 -4.042 1.139 -0.0435 1.6823 0.2476 -0.0532 0.0678 -2.0619 -0.9 0.2845 1.5651 0.2672 1.4187 0.1827 0.1536 -1.0144 0.2329 0.0635 0.2151 0.1863 0.035 0.0963 0.3383 -0.1114 -1.2137 0.2029 2.4014 1.824 0.3248 -1.7435 2.3228 0.1267 0.1575 0.0184 0.2844 1.2657 -0.5537 0.3774 -1.0131 0.8043 -0.1787 -1.0708 -1.8313 -1.7187 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436A53700000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.376 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.532 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17988352702828923019 10411042 1 18195243554396056803 10670039 82 18264498299968261452 10912923 1 17822008727156196474 10937287 8 17548700681930110561 11056379 131 18411706486433928086 11059845 2 17616789065383414320 12107183 9 17613426749940022930 12236239 1 17676487241843142866 12390115 104 17914906340070401961 12596602 18 17167869672762169528 12616971 3 17168136837066222042 12788726 201 18335133147007227761 13760787 5 16732697264308530778 15961568 22 18267296724581136632 16087824 20 18410852137453542221 17834072 33 18113338639376454446 17844677 252 18343023324321402536 19489759 90 18413103948764759106 20645477 70 16056600916180237990 21033648 29 17060042727900066504 21033650 10 18193021260964964436 21065201 7 18272088271541865202 21267235 1 18338239375199582923 22122407 14 16226343524775413852 2297311 6 18342748437260131551 23175994 123 16917067771673053032 23402539 116 18335975441253817543 23557571 272 18059584546243941116 23559900 14 18342450486762805280 2838139 119 16371830861092991149 300161 21 17894625963859060866 3268164 11 18271516533526193628 335352 9 18410570730853709391 34797466 226 17988931093543565052 3545911 37 18411980239059310635 5104073 3 18340486784675354217 5281201 14 17418377983014614856 542803 24 17458344147993661562 573450 72 18261384529955674130 67856867 119 18188489211221433508 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 403.71 14 2.61 1.16 14.38 0.41 -0.27 -0.69 -2.78 -5.38 0.22 1.96 0.14 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 845.703 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 228.5 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 9 12 8 3 22 23 6 14 11 17 24 16 20 7 2 19 18 5 13 15 10 21 1 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 -0.18 11 0.03 12 0.62 13 -0.14 14 -0.15 15 -0.15 16 0.08 17 0.08 18 0.08 19 0.28 2 -0.36 20 0.28 21 0.28 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 4 -0.57 5 -0.73 6 0.44 7 0.14 8 -0.29 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 6 11 14 15 16 17 18 rings 6 5 6 7 9 12 13 rings 21 1 0 1 1 1 0 0 1 2