25126268 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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 -1 6 1 1 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 6 6 9 11 21 7 10 12 8 11 12 13 10 14 15 16 17 22 18 23 19 24 20 25 20 26 19 27 28 29 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 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 -0.3423 -1.624 -1.2859 1.7843 0.5997 -1.724 -0.1594 -1.6225 2.5958 1.9903 0.4109 -2.3566 -2.2657 3.9838 2.8001 -3.7339 -3.6429 4.7801 4.1891 -4.3769 2.2253 -1.7072 4.4511 2.3536 -4.3195 -4.1435 5.8605 4.8098 -5.4491 -2.4544 1.73 2.7376 -1.6959 0.4302 1.7749 -0.495 -0.4035 -0.7059 0.3522 -1.654 0.6952 -1.4495 -0.7784 1.3516 0.7479 -1.3967 0.2236 1.2883 -0.2981 -2.4551 -2.3095 -1.6036 2.1864 1.5976 -2.2103 0.176 2.0692 -0.257 1.2385 2.0647 0.1439 0.788 -0.6027 0.8162 -0.0992 -0.3082 0.2283 -0.4491 0.7028 0.1386 -0.97 0.3628 -0.998 -0.0766 -1.1852 -0.1886 -0.8677 -0.7384 1.299 -1.3307 0.8932 -1.5327 0.2656 -1.7019 -0.0884 -1.2975 -0.9063 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017F657C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.3271 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.785 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10871710 139 18335713714605838637 11578080 2 17978187726368100421 11640471 11 18267594498214203057 12236239 1 18410570682780705615 12592029 89 17168131334917606658 13009979 54 18124865760178851994 13583140 156 15792014532118708224 14787075 74 18261396719199817883 15309172 13 17821732723566913570 15375358 24 15285356219453570508 15442244 35 18192992617527510346 16752209 62 18058715919668500653 16945 1 17917999368993858385 17349148 13 18261104180260479114 17492 89 18340205193825119071 18186145 218 18113893866699336950 192875 21 18334287678352614784 19862831 5 18410007753890586279 200 152 18409442609382988911 20300324 65 18130790083168094948 204376 136 17676209099771889142 20691752 17 18265316460672237921 20715895 44 17687169904010109269 20775438 99 16545201102504792375 21267235 1 18411142454491659239 21524375 3 18409169896324308058 22094290 60 17561366179491483087 23402539 116 18272364299872108910 23419403 2 17609232486715812409 23557571 272 17561365084237834382 23559900 14 18268988851405767520 4340502 62 17604161333315006057 4409770 3 15240021564240165509 474 4 18186240636616424902 6034566 193 16302636652937345404 77492 1 18410849941401362535 9709674 26 18412553119515489582 9981440 41 17544469121610536040 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 379.04 8.34 2.19 1.19 3.2 0.3 0.28 0.71 -2.33 -0.58 0.64 -0.42 0.11 -1.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 841.967 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 199.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 6 7 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 0.18 11 0.63 12 0.13 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.52 20 -0.15 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.52 4 -0.55 5 -0.63 6 0.91 7 0.36 8 0.09 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 donor 1 5 acceptor 6 4 5 7 9 10 11 rings 6 8 12 13 16 17 20 rings 6 9 10 14 15 18 19 rings 20 0 0 0 0 0 0 0 1 2