23254473 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 43 44 45 46 47 48 49 8 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 3 5 8 9 4 22 23 6 24 25 7 10 7 26 27 11 28 29 30 31 32 33 12 34 35 36 37 13 38 14 15 39 40 41 16 42 17 43 18 44 19 20 45 46 47 21 48 49 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 10 5 34 12 13 38 1 1 13 12 14 15 42 16 2 1 16 15 43 17 44 18 2 1 18 17 19 20 21 48 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 43 44 45 46 47 48 49 -5.0611 2.8933 2.5598 1.1701 2.4676 1.0606 1.6582 2.1629 4.4194 2.97 1.2368 2.2251 0.8299 0.4383 -0.1201 -1.5232 -2.3698 -3.7922 -4.3822 -4.6065 -4.2367 3.2905 2.6453 0.4076 0.9652 -0.0009 1.5611 2.417 1.0745 2.4419 4.7365 4.985 4.7218 3.9992 0.1652 1.8689 1.4586 2.6893 1.3225 -0.0415 -0.2288 0.1358 -1.8815 -1.9598 -4.2851 -3.8828 -5.4497 -5.6546 -3.1918 2.8509 1.4528 2.6043 2.4662 0.0772 1.1589 -0.0417 1.7106 1.5335 -1.0813 -1.3399 -2.1697 -2.3735 -3.7497 -1.4142 -1.5111 -0.4702 -0.4745 -1.7673 0.5933 1.9453 2.6179 3.5765 2.5042 3.3067 0.9761 1.2705 2.698 1.6697 0.9712 0.9099 1.223 2.5593 -1.0761 -1.5353 -2.21 -1.1938 -3.0028 -4.3171 -4.3141 -3.7289 -0.4511 -2.4712 0.4683 -2.563 -2.0814 -1.6753 0.5018 2.1083 0.5974 0.4761 -0.5116 -1.107 -0.0887 -1.8771 -1.1712 1.8141 0.7252 0.6318 -1.8201 0.8842 0.4934 0.0055 0.5431 0.1811 0.2788 -0.0616 -0.5767 0.0516 0.5315 -1.3324 -0.0096 -0.3205 -1.7802 -2.086 -2.8476 2.2168 1.7031 2.5736 1.5678 -0.1611 0.9685 0.9731 -1.857 -1.6343 -2.8921 1.4076 -0.3089 0.8125 -0.8615 0.9816 -0.172 0.6405 0.1701 -1.4998 -0.8074 -0.2255 0.8281 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0162D5C900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.8502 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17895185589465532578 10646746 165 18412829096706759485 11086676 242 16879328178064868756 11370993 70 18337950207176510601 11582403 64 16843016879439966784 11725454 13 17129570513154681128 11961588 58 13757494739227062624 12403260 363 18336538430120465715 12422481 6 17971728031361918624 12633257 1 18191291702671270843 12788726 201 17180257015305193822 13965767 371 18187919539189980577 14178342 30 18187369869613444843 14251764 38 18339081592094492525 14790565 3 18115878558608618508 15420108 30 18339905070448263530 1601671 61 18264490589948057214 17810953 82 18194127313754657425 17859628 37 18335979787781527886 19752476 56 18059301963344905857 20691752 17 17676206853487766333 20715895 44 18124591973694851513 20739085 24 18187083906305907828 21524375 3 18199188579871274510 21860390 5 18199466567429207495 21864079 5 18412267212263982259 22749437 52 18261111932697391429 23419403 2 17481388644775928034 23503958 8 11891327634883429581 23559900 14 17631177372864553471 2838139 119 17845080956421018856 474 4 18260827137610870643 6328613 192 18044098076119013124 6333272 397 18118404175086813363 6443956 14 18123756352846360942 7164475 11 17618223253315603718 7832392 63 18337678490798097639 84936 182 18342173367014541835 9981440 41 18337106873453201491 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.3 8.61 3.83 1.41 11.63 0.73 -0.38 -5.6 1.83 0.17 0.31 -0.97 -0.36 -0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 863.15 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.14 21 0.5 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.06 5 -0.14 6 0.14 7 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings 21 0 0 0 4 4 0 0 1 1