703514 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 8 8 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 1 1 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 13 13 14 14 14 15 15 15 16 16 17 18 19 19 20 20 21 21 22 10 11 12 8 8 10 12 15 11 12 24 18 10 11 13 16 23 17 18 19 25 26 27 17 28 29 20 21 30 22 31 22 32 33 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 9 10 11 13 16 23 3 1 16 13 28 17 14 29 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 -1.1968 -3.2114 -5.8154 3.8749 2.0692 -3.5112 -4.474 3.1497 -2.099 -2.1975 -3.2816 -4.6782 -0.8892 2.8151 -3.6596 0.3331 1.538 3.568 3.2406 4.7716 4.4441 5.2096 -0.7843 -5.3109 -4.7064 -3.1449 -3.1798 0.4431 1.6308 2.6556 5.3979 4.7854 6.1465 1.4806 -2.5011 0.8009 -1.144 -1.6691 1.1986 -0.8122 -1.0454 -0.5418 0.8015 -1.3918 0.4341 -1.0081 -0.0365 2.5151 -0.2688 -0.7478 -0.194 0.7992 0.4983 1.4914 1.341 -1.9873 -1.3668 2.8058 3.258 2.4948 0.7064 -1.7254 0.9265 0.4095 2.1475 1.8803 0.4212 -1.22 0.5999 2.5035 1.3709 0.5028 -0.3015 1.4865 -0.4337 0.1964 -0.6996 0.2922 -0.7761 -0.7298 1.1153 -0.5652 -0.913 0.4248 -1.7532 0.5593 -1.6185 -0.4622 -1.2374 -0.4609 1.2302 0.4974 2.0991 -0.1338 -1.3828 -2.6606 1.4434 -2.4139 -0.3578 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000ABC1A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 81.0989 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.755 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16271934787442644399 10498660 4 17846223232726775128 10670039 82 18129677296182107228 10912923 1 18261386784391718871 114674 6 15719668750244006968 11595378 159 18335700511881203361 12107183 9 17832139420624248826 12236239 1 18333731333773824398 12390115 104 17488482779998397393 12403259 415 16558749061216152526 12403814 3 18113901542264843853 12596602 18 18114186358335428307 12616971 3 18113893866625399190 12730499 353 15841554089169737206 12788726 201 18413392046960881083 12969540 114 16343696595957941245 13533116 47 17167864127706020305 13583140 156 17822585987814307225 13631057 29 17607814111857290691 13675066 3 14706926267388947254 14252887 29 15864067659522224686 14341114 328 18334858329203288936 14739800 52 18198608004142301880 14849402 71 18189048854667546576 15142526 21 17753618141952458140 15806764 133 16773803640125580392 17357779 13 15339126723413867186 19377110 9 18187928421309163795 20511986 3 18334564772172637493 20645477 70 16298376972939329546 20715895 44 17685485456269901045 21033648 29 16487251071256943138 21065198 48 18333448724862437458 21065201 7 17917996091876127518 21792961 116 16199889314794417572 221357 26 14548743871791742032 22289505 5 15339125624086874904 23557571 272 17489313030918799687 23559900 14 17844535400689423198 300161 21 18334572460269189533 341906 21 18202278082901342912 34797466 226 17203057394683132996 38570 142 17678766603179632700 4340502 62 17313395538487969841 474 4 17749961075899104100 5281201 14 14764354812312311424 542803 24 18335142011529329038 633830 44 17969241047902858790 6823239 73 17560801073944839448 7808743 9 18202004330381429360 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 408.46 12.55 1.98 1.57 2.05 0.21 -0.55 3.88 -0.83 1.86 -0.12 -2.32 -0.33 -2.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 880.808 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 221.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 4 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.57 10 0.62 11 0.62 12 0.69 13 -0.15 14 0.03 15 0.3 16 -0.15 17 -0.18 18 0.13 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.15 24 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.52 5 -0.52 6 -0.42 7 -0.49 8 0.91 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 donor 6 14 18 19 20 21 22 rings 6 6 7 9 10 11 12 rings 22 0 0 0 2 0 2 0 1 3