60360294 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 17 16 8 8 8 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 2 2 2 2 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 3 4 9 11 14 7 14 29 8 10 24 9 25 26 27 28 11 12 13 15 30 16 31 17 16 32 33 18 34 35 19 20 21 36 22 37 23 38 23 39 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 7 6 8 10 24 3 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 -7.0168 2.9924 3.8377 2.9503 -1.2171 0.2575 1.348 1.1534 1.3304 2.6775 3.4694 3.1424 4.6828 -0.9452 4.3529 5.1225 -1.9085 -3.1871 -4.2817 -3.277 -5.4662 -4.4616 -5.5561 1.3042 0.1535 1.8739 0.6579 1.1297 0.3769 2.5564 5.2926 4.6918 6.0637 -2.1301 -1.4425 -4.2234 -2.4298 -6.3108 -4.517 1.5787 2.0426 2.5524 2.6711 -1.6456 -0.8131 -0.5341 0.8227 1.9761 -0.698 0.3657 -2.0023 0.1501 -1.3518 -2.2273 -1.1506 -1.5346 -0.7552 -1.3353 0.5465 -0.6138 1.268 0.6879 -1.2839 0.8811 0.9223 1.8876 2.9329 -0.5594 -2.8606 0.9834 -3.2436 -1.3247 -2.6073 -1.2741 -2.3479 1.0095 -1.0782 2.2817 -0.0374 0.0667 1.1286 -1.2394 1.64 0.0528 0.9621 1.6457 0.6765 0.2631 -0.1836 0.0151 -0.8458 0.4787 -0.6446 -1.0744 -0.6783 -0.5189 0.1224 -1.0121 0.2703 -0.8642 -0.2231 1.7645 2.0922 2.4678 -0.1825 1.1686 -0.9237 0.3373 -1.1843 -0.8233 -1.5874 -0.7498 -1.6364 0.5126 -1.511 0.7729 -1.2526 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0399066600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.4584 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.553 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 15158649251204831171 10378564 45 18342738502900529684 10498660 4 17677033690774949445 10670039 82 17240479157027979166 11595378 159 15502644984426359511 11720765 8 18271803476565990816 12730499 353 18261117386789458251 12778500 126 18341620269879997981 12788726 201 16845586313370494185 128238 76 12108089806548029337 13544653 18 9655577444026788703 13944108 23 17398940588673186813 14341114 176 18410015433951578581 14341114 328 14634868630971038761 1454969 45 11023527126221248890 14787075 74 12396598328955601135 14848160 23 10879989147326588743 15081414 286 18339642342566099240 15163728 17 17316781068440722596 15183329 4 18202006486523408283 15210252 30 17822580507568231852 15788980 27 14261349163580582399 17844677 252 18410300224495478611 18186145 218 18114732789723536975 18335252 114 18271517586574110837 19377110 9 12540696986171515191 20511986 3 17131539652770449040 20645477 70 17988934409194819182 20832881 197 18336827477087823682 21033648 29 18114184172144327193 21503847 285 18261107470010158009 22079108 93 12108082101424315606 221357 26 18412259511134575349 22224240 67 8790303522832518518 22289505 5 18411139121791865558 23559900 14 18411133649460172274 2637199 183 17967530164406906315 3004659 81 18342174444966735432 3009799 131 18412266134585945462 339767 52 11383822758611283053 340366 18 18131066047686343998 3459 83 17987247633450201515 4340502 62 10953747702647400974 46194498 28 18335144223579989526 495365 180 18129936892758318850 5104073 3 18260823817743654331 5281201 14 18410574010931882615 54076057 255 17386019359592432212 543358 83 18412827993047967906 59682541 52 17917137317887170383 633830 44 18334564768341906423 6442390 28 17531247292074692963 7399639 24 17262993062040211051 90127 26 18333734641389343915 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 456.46 14.48 2.63 1.2 17.16 0.99 -0.2 2.19 3.48 -2.4 -0.03 -0.48 0.15 0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 959.907 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 5 11 9 17 16 22 27 6 7 14 15 18 28 21 13 12 8 1 10 20 19 23 29 3 30 25 26 4 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.18 10 -0.14 11 -0.01 12 -0.15 13 -0.15 14 0.57 15 -0.15 16 -0.15 17 0.2 18 -0.14 19 -0.15 2 1.2 20 -0.15 21 -0.15 22 -0.15 23 0.18 29 0.37 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 5 -0.57 6 -0.73 7 0.44 9 0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 6 10 11 12 13 15 16 rings 6 18 19 20 21 22 23 rings 6 2 7 8 9 10 11 rings 23 1 0 1 0 0 0 0 1 2