3606819 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 50 51 52 53 54 55 8 8 8 8 7 7 7 7 6 6 6 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 8 1 1 2 3 4 4 5 5 5 6 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 28 28 30 30 30 31 31 31 8 8 26 29 31 12 13 15 7 14 42 18 17 10 11 14 32 12 33 34 13 35 36 37 38 39 40 16 17 19 18 41 20 22 21 43 23 44 23 45 24 25 26 27 46 28 47 30 29 48 29 49 50 51 52 53 54 55 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 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 45 46 47 48 49 50 51 52 53 54 55 -3.5962 -1.9999 -8.2752 8.6572 -2.4321 2.6567 3.9572 -3.2109 0.31 -0.3618 -0.3107 -1.877 -1.8278 1.8215 -3.7783 2.6113 -4.1824 3.9231 -4.7786 -5.5305 -6.1264 5.1431 -6.5024 5.165 6.2966 -7.9081 6.347 7.4786 7.5038 -8.9753 9.8025 0.0944 0.0385 -0.1233 -0.0837 0.1295 -2.1201 -2.3205 -2.2328 -2.0685 2.2781 2.4181 -4.5082 -5.8398 -6.8498 4.283 6.3047 6.3614 8.3395 -8.9591 -8.8278 -9.9608 9.6499 10.1044 10.6284 -3.1377 -1.6311 -1.8452 -2.0083 0.8047 2.5915 2.2536 -1.9484 1.7035 0.9148 1.3062 1.1169 1.5005 1.5365 0.4245 0.4339 -0.9227 0.9344 1.4026 -1.2758 1.0495 0.1761 -0.2896 -1.1569 0.7784 -0.6569 -1.8917 0.0439 -1.2913 0.4167 -1.3325 2.7697 1.2362 -0.1515 0.2545 1.8984 2.1546 0.478 1.1112 2.5698 -0.5801 3.5646 2.4534 -2.3153 1.8483 -1.6495 1.8146 -2.9307 0.571 1.1143 0.9375 -0.0593 -1.0183 -0.5007 -2.0514 -0.3152 -0.2834 0.1516 0.2176 -0.0109 -0.3949 -0.3652 -0.2262 -0.2104 -1.3439 1.1365 -1.3354 1.1305 -0.2151 0.0494 -0.0573 -0.0546 -0.1586 0.2194 0.0086 0.2827 -0.0617 0.1772 -0.4652 0.4352 0.2433 -0.3711 0.5292 0.1259 0.4275 0.7345 -0.374 -2.3135 -1.2515 1.3565 1.9481 -1.5958 -2.1093 2.0727 1.0835 0.1131 -0.5417 0.2986 -0.0719 0.4134 -0.8663 0.7651 -0.6887 0.926 -0.4139 1.3771 0.4528 1.7727 0.0891 0.7364 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0037092300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.3708 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.98 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16773794814527261392 10299344 5 18334860523599371844 10429389 143 12391522949708026331 10625338 86 14692568793462221266 106641 1 14189571949270919773 10674148 151 18113615681435505632 11135609 99 18341895212601230966 11456790 92 17917162671469619737 11524674 6 17489586770622766855 11719270 70 17989211442811290934 11991303 11 14129349519574019240 12498461 61 18343576343820506838 12592606 108 18410009961852202039 12741549 16 17131834275265286825 12758862 56 18335134328170719913 13248334 5 18119531187855377620 13540713 5 15696284504053506388 13673619 4 17967249793195067172 13685833 64 18408323276924448172 13885169 127 18410011001355918765 14251764 18 18202566198287922309 14347424 109 18271807968717076120 14420673 8 18407761452004467043 150020 25 11386373638039790078 15021287 119 17967542267820561797 15064986 96 17774729683980664798 15183329 4 18410300219667436561 15198563 99 15864059945412822487 15247644 1 17022904540644495162 15320294 125 18059851770803604918 15352257 5 18410572877778181438 15419008 91 18263060202857319636 15690457 1 18412261731679906266 15706992 2 10519703431868048975 1754911 235 7853572404988083883 18603816 31 17917138499172436903 18643901 69 17894911810642948390 19301679 30 17845098368513536948 20105231 36 17240772796290991035 2026 5 18335137557569966235 20721686 56 18336551525613447227 20982279 24 17314523728758094675 21102433 48 18130786820349588367 21150785 3 12612752419218673296 21267235 1 18333450941081659268 21792934 111 17775279465485157129 21792961 116 18408602575280894729 22224240 67 14045743725061150173 232437 2 18409167701954560106 23522609 53 18044689475625041316 23559900 14 18270392909894424521 23569917 315 18116719698527377547 23569943 247 17749945536459378291 23576562 1 13479715212470886483 249057 3 18334576858453175277 3004659 81 18334293184263305136 306946 40 14117523087513169001 3383291 50 18272091608631785847 4073 2 18116436040767309296 439807 62 18187083945419744174 44389302 135 18272647901639294418 54039377 194 18261114050406308542 559249 180 18411700980802617861 5758199 1 12103845657020531021 6138700 20 18408042918850016763 6438161 24 18409448085613932120 99344 41 18343585118507121511 9962374 69 18411694430950968508 999808 66 18041009466130068347 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 594.56 29.2 2.47 0.89 15.92 0.68 0.05 16.5 -5.67 0.45 0.19 0.06 -0.23 -0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1293.35 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 10 31 19 24 14 2 7 20 28 6 22 15 21 25 12 29 8 27 18 23 13 4 9 11 17 5 3 26 16 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.52 12 0.37 13 0.37 14 -0.33 15 0.1 16 -0.15 17 0.13 18 0.23 19 -0.15 2 -0.52 20 -0.15 21 -0.15 22 0.05 23 0.09 24 -0.15 25 -0.15 26 0.42 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.06 31 0.28 4 -0.36 41 0.15 42 0.27 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 6 0.3 7 -0.71 8 0.91 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 6 7 14 16 18 rings 6 15 17 19 20 21 23 rings 6 22 24 25 27 28 29 rings 6 5 9 10 11 12 13 rings 31 0 0 0 0 0 0 0 1 4