24633036 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 16 9 9 9 9 9 8 8 7 7 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 2 3 4 5 6 7 7 8 8 9 9 10 11 11 12 13 13 13 14 15 16 16 17 18 18 18 19 19 20 21 21 23 24 24 25 26 28 28 28 29 12 15 22 22 22 29 29 23 28 25 29 11 15 27 12 14 16 14 17 22 30 19 17 31 32 20 21 24 20 27 33 23 34 25 26 35 26 36 37 38 39 40 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 19 15 27 20 33 18 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 2.2364 8.1418 7.0046 6.8059 -8.2059 -7.4064 -5.0002 -6.4267 2.0649 -1.1395 3.4118 3.7051 5.7898 4.4762 1.3607 5.0222 6.0571 -2.2815 -0.0457 -0.8132 -2.9579 6.9132 -4.3505 -2.9976 -5.0664 -4.3899 -0.6617 -4.1947 -7.0518 4.2683 5.2381 7.0771 -0.3439 -2.3544 -2.4837 -4.9091 -4.8753 -3.6382 -3.5445 -6.4577 -1.9669 0.8971 1.4221 2.6124 1.7942 1.2515 -0.8522 0.4314 0.1665 -3.2725 -0.0302 -1.1538 0.4628 0.7878 -0.787 -1.4863 -0.66 0.2631 -0.9135 0.2065 -0.3267 1.3286 -0.2718 0.9077 0.3726 0.9624 -2.2158 -1.4904 1.5602 1.6654 -2.3614 -0.9171 1.1899 -0.8027 1.3662 1.4491 -1.8992 -2.337 -0.7749 2.4805 1.2117 -0.0993 -1.87 -0.0611 -0.1031 1.8451 -2.0349 -0.0241 -0.2278 0.3765 0.0404 0.819 -0.0465 -0.3968 0.3359 1.1746 0.729 0.1394 0.2768 0.2016 -0.9284 -0.5107 -0.9875 1.1482 0.0215 1.0892 0.3313 -3.0238 0.5736 -1.0032 1.7798 1.0038 0.2068 -1.6945 1.9898 1.9094 -3.778 -2.6073 -3.5386 0.5467 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0177DECC00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.3597 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15936414468215773132 10411042 1 17682953290372397698 106641 1 17822300097969464609 10906281 52 18413395340800376766 12166972 35 7997671109808230079 12236239 1 18343015571805264475 12539765 74 18272940383820132575 13073987 5 14346063184215041001 13533116 47 18341607076225689962 14394314 77 18410295809211745201 14849402 71 18334862752883246281 15064981 194 18191605244343415532 15183329 4 16128662924827581730 1577012 14 18412258441450322254 20157964 124 18113337488573184778 21033648 144 18113891689098261302 21033648 29 16153699882760889879 21033650 10 17417268553979947850 21130935 74 16950845791650163331 21315764 119 16702029664089662980 21781055 127 17845658036980491714 220451 1 18131063822903638607 22224240 67 17821731620224633627 23081809 10 18341602716221889490 23522609 53 18272662228868965873 23559900 14 18268702986903688056 23576562 1 17845925360055876345 249057 3 17203885276095436441 25269216 80 17632010970150230839 2838139 119 18335133207358334860 3610482 184 18343867735686449550 397830 11 16588321517424702616 4073 2 17894638058297563427 4112364 45 16951141676226535646 4340502 62 16443348641464993314 445580 37 17203334381877838585 5104073 3 17967808410475539826 5758199 1 18408605859427461715 58902169 19 18272367599098238308 59682541 35 17313393335613001641 59755656 215 15985105184783281047 59755656 520 18334290968540592019 9953998 17 16732708251309485137 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 542.59 22.85 2.19 1.59 2.63 0.76 1.06 -15.66 1.28 0.9 -0.17 -2.11 0.41 -3.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1174.803 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 12 22 41 51 48 10 37 42 50 40 26 30 52 38 47 34 13 28 49 25 20 36 7 8 9 43 32 17 14 39 31 2 46 21 29 53 11 44 18 33 6 23 15 16 45 24 4 35 19 27 1 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.08 10 -0.56 11 0.23 12 0.04 13 -0.14 14 -0.15 15 0.33 16 -0.15 17 -0.15 18 0.03 19 0.11 2 -0.34 20 -0.18 21 -0.15 22 1.16 23 0.08 24 -0.15 25 0.08 26 -0.15 27 0.49 28 0.28 29 0.96 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.34 5 -0.34 6 -0.34 7 -0.36 8 -0.36 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 10 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 9 11 12 15 rings 6 11 12 13 14 16 17 rings 6 18 21 23 24 25 26 rings 29 0 0 0 1 1 0 0 1 1