70971129 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 9 9 8 7 7 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 4 4 5 5 6 6 7 7 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 14 21 9 6 7 9 8 10 8 12 14 22 23 13 10 11 17 18 15 24 16 25 26 27 16 28 29 19 30 20 31 21 32 21 33 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 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 30 31 32 33 -2.0385 6.0832 0.413 -1.6428 -0.1357 -2.3097 -2.4227 -1.5325 -0.2522 0.4851 1.963 -3.7094 -2.16 -3.035 -4.3234 -3.5488 2.5948 2.7231 3.9866 4.115 4.7467 -1.7623 -3.1789 -4.364 -1.5629 -3.5944 -3.7011 -5.4069 -4.0235 2.0147 2.2436 4.4789 4.7072 -3.1596 0.1741 -1.9707 -0.9413 1.3448 0.2701 -2.1208 1.3899 -1.0068 0.2446 0.2264 0.3845 2.6041 -2.7728 1.5982 2.7093 -0.6632 1.0982 -0.6808 1.0806 0.1911 -2.8514 -1.8572 -0.4423 3.4785 -3.6689 -2.1201 1.6751 3.6549 -1.3441 1.794 -1.3725 1.7586 1.18 0.2346 -0.9146 -0.5253 0.1581 -0.1954 -0.8827 0.1211 -0.5542 -0.1246 -0.0294 -0.19 0.4344 0.3386 0.124 0.4352 0.8397 -0.809 0.9293 -0.7195 0.1497 -1.3637 -1.6299 -0.4454 0.6838 0.0544 0.9057 0.1197 0.679 1.457 -1.4926 1.6066 -1.3269 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043AEEF900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 59.5305 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.402 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18200573875255900538 10411042 1 17981321506627668431 10493431 412 18199476476452015769 10616163 171 18411419531232071438 12107183 9 17975687286834102922 12236239 1 18260265235877447752 12390115 104 17844542015197840041 12403814 3 17968093088828199549 12553582 1 18052815046483515279 12616971 3 17458062664796184116 12788726 201 18118701034457121203 13140716 1 18270403935539274593 13380535 76 18270679762507137055 13538477 17 18408037429227743140 13583140 156 17632850945731535550 14420673 8 18195528087437195334 15042514 8 18410860988331372467 16087824 20 18343298168728327893 16752209 62 18271795869598803726 16945 1 18343865507157344837 19422 9 18188207706084583886 20510252 161 18200598115033291218 20602899 9 15482380993848212517 20681677 155 18410572864576567272 21033648 29 17489007341380568304 21524375 3 18270394963326050381 22182313 1 17916327007286652455 22224240 67 18271536295662740145 23402539 116 18272923908394163165 23557571 272 18201442497324999532 23558518 356 18044665423374815344 23559900 14 17988648446304189148 23598288 3 18268152131098345431 2748010 2 17983564493210179349 312423 11 18115598187268950548 352729 6 18342465845834712149 4073 2 18335424578462162410 4214541 1 18411135831715307652 474 4 17677339445481911316 5104073 3 18337382834113630848 559249 180 18410569549020297414 58051976 100 18409167727434395620 58807428 26 18121502349977482737 59755656 215 18199755739546494814 7097593 13 18116140078876705634 9709674 26 18272092669034540542 9981440 41 18342174432224882035 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 401.79 9.55 2.98 0.91 10.42 1.26 -0.03 -2.7 -0.93 -4.45 -0.44 0.22 0.27 -0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 881.574 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 216.8 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 7 8 2 3 5 6 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.34 10 0.36 11 0.09 12 -0.15 13 -0.15 14 0.34 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.19 24 0.15 25 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.48 5 -0.63 6 0.12 7 0.3 8 0.18 9 0.63 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 3 acceptor 1 5 acceptor 6 11 17 18 19 20 21 rings 6 4 5 6 8 9 10 rings 6 6 8 12 13 15 16 rings 21 0 0 0 0 0 0 0 1 1