5351805 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 7 7 7 7 7 7 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 3 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 16 16 16 17 18 18 18 19 19 20 22 22 22 23 23 23 7 9 16 10 17 31 19 21 23 17 21 12 42 21 43 44 8 13 11 12 14 18 11 15 24 14 15 25 26 27 28 29 30 20 32 33 34 20 22 35 36 37 38 39 40 41 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 4.2484 -1.2556 -4.581 -2.2879 1.7359 -3.3778 2.8672 1.9578 4.7096 0.1141 0.5947 2.4633 2.3424 3.9107 0.9862 5.1168 -2.356 6.1752 -4.6698 -3.5575 -3.4207 -5.9607 -5.7554 -0.0831 2.9746 4.2956 0.6285 4.8008 6.1637 5.1107 -1.4523 6.7862 6.479 6.4139 -3.604 -5.8704 -6.7468 -6.2622 -5.9933 -5.5068 -6.6461 2.2947 -4.1758 -2.5025 0.4426 1.6685 -0.6546 -0.2137 -2.5212 -2.0595 0.7639 -0.202 -0.832 1.3685 0.1065 -1.5533 2.0314 -1.8002 2.3299 1.5033 0.8796 -1.1542 0.4063 1.2073 -0.9312 0.7161 -1.502 -0.6454 2.8263 -2.7802 3.3201 1.8063 1.2014 2.3736 2.6632 -0.4878 -1.0548 -2.1795 2.0722 1.6101 0.9285 -0.1005 -1.4835 -2.5153 -1.1902 -3.3609 -2.6549 -2.2728 -0.306 0.2945 -0.2632 -0.7354 1.1661 -1.7181 -0.1599 0.3361 0.0426 0.1435 0.4829 0.7025 -0.493 0.5191 -0.3437 -0.827 0.0951 -0.1181 0.5505 0.7547 -0.871 1.2275 -0.4797 0.8808 -0.8798 0.7815 -0.6147 -1.8321 -0.9187 -0.1604 0.355 0.4999 -1.1656 0.187 1.4103 1.8554 0.496 1.8911 -1.548 -0.1486 0.0598 1.3486 -1.879 -2.1787 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051A97D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.8461 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.693 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 17967252001277060104 10616163 171 18272089452431278271 11545043 162 15913325827575510111 12107183 9 17763186843460859857 12236239 1 18343305872538971769 12553582 1 18335972095500355963 12596602 18 17775283884789525249 12616971 3 18409165506772571732 12788726 201 18059588944454080545 13167823 11 18413108359580257257 13862211 1 18261108535689639834 14251764 18 18272375274500058505 14576447 43 18335698326190976338 14767858 380 18187097148286076886 15183329 4 18335687318764920565 15188451 53 16128075850580773813 15196674 1 18410573980856509833 15250474 111 18271799159649429647 15375462 189 18410853235382789849 15537594 2 18411143541075836079 15788980 27 18186518787051311925 17349148 13 17967531242860454992 17492 89 18046624500072458058 17857418 61 18412822491089314701 1813 80 18188501185035997084 200 152 18409450275704634816 20028762 73 18412824656164996646 20511986 3 18343291574629864057 20612939 158 18259987101820927708 20645477 70 17894915148022837496 21267235 1 18336555910995751338 21315763 178 18411981364414582141 21709351 56 18113898213480527716 22950370 63 18413108355200796509 235170 7 16298660612215833495 23522609 53 18124908782571382537 23559900 14 18262796406107729009 2871803 45 18187359922284246044 3004659 81 18334008389155243297 314194 84 18408045095549175123 3411729 13 16844433016052205312 34797466 226 16773522174145434128 351380 3 18411698781294117607 46194498 28 17095521854751456349 463206 1 18336548308297164394 5104073 3 17988367078432668385 559249 180 18343301449318437589 602551 16 16558459889626113678 9981440 41 17187275210942280801 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.44 14.18 2.39 1.03 5.14 0.19 -0.1 3.93 -0.24 -1.12 -0.12 0.8 0.31 -2.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 957.118 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 23 11 20 16 9 12 18 22 7 4 13 19 15 10 14 17 21 8 3 24 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 0.1 11 -0.15 12 0.35 13 -0.15 14 -0.14 15 -0.15 16 0.37 17 0.41 18 0.14 19 0.22 2 -0.6 20 -0.15 21 0.77 22 0.14 23 0.49 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.21 31 0.4 35 0.15 4 -0.62 42 0.4 43 0.4 44 0.4 5 -0.85 6 -0.9 7 0.1 8 0.09 9 -0.04 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 cation 1 2 donor 1 5 acceptor 1 5 donor 1 6 donor 4 3 4 6 21 cation 6 1 7 8 9 12 14 rings 6 3 4 17 19 20 21 rings 6 7 8 10 11 13 15 rings 23 0 0 0 0 0 0 0 1 9