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-2.2684 -0.773 -1.7851 1.1439 -0.242 -0.7444 1.0113 0.5004 -2.5738 -0.6005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341E8C700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.8601 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17749392589463760561 10280341 67 17912360133677615240 10411042 1 17833832664928321782 10554248 39 18198892635513624303 10673678 19 18411423912050922351 10835480 77 18410290290468192713 10906281 52 17967830331181574133 11135609 187 18411702122741568929 11181472 205 17416700042645726121 11719270 70 18409166593462984371 11991303 11 16702014310093303117 12236239 1 18342177739787114415 125118 31 18261111833950619117 12539765 74 17845943923093849831 13533116 47 18272091556659154894 13673619 4 11671782663534506155 13782708 43 11887665166041597013 14170010 4 18334017198518542757 14461889 52 17968384544997631243 14565420 104 18187642496641300922 14790565 3 18411423890591955532 15183329 4 17418098706807854665 15400415 2 18336829702524402411 15840311 113 18410857654914784717 16994733 274 18187080634026729377 18365409 1 18198623431306470911 19301679 30 8502387619769699182 20157964 124 18409451358104763666 20511986 3 18340760511631256421 20554085 129 18201709678682380186 21033648 29 18268983353425681552 21049683 118 18337374046384203442 21130935 74 17967814912776743299 21298829 104 18408325505511724477 21521721 280 18272375282578478923 21792934 111 18114169796688723216 23522609 53 16845029935186144659 23559900 14 17060052709172135481 24771293 8 18265605662411431404 249057 25 17631740344034244690 34797466 226 17275110539271949124 4073 2 18187372026225318915 4093350 32 18341613694205569790 44317340 157 18272651229483886574 504579 68 17989213629065688876 5080951 261 16153986989025529035 5109719 28 18334587862375659241 59682541 52 16558758879706453588 6004065 56 18261114131931955581 70251023 43 18192152590865845178 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 586.39 20.22 3.16 1.26 24.62 1.8 0.12 -15.01 0.15 -3.6 -0.25 -1.57 -0.55 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1245.622 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328.6 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 2 49 17 39 36 55 51 34 23 46 16 44 54 53 12 27 43 31 19 56 42 28 30 26 50 22 21 45 14 8 38 10 41 47 37 52 11 5 9 33 25 32 18 40 15 35 24 6 13 48 7 20 29 3 1 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 1.45 10 0.49 11 -0.11 12 0.28 13 0.38 14 -0.15 15 -0.15 16 -0.01 17 0.03 18 -0.15 19 -0.15 2 -0.19 20 -0.17 21 -0.15 22 -0.15 23 0.14 26 0.14 27 -0.29 28 0.19 29 -0.15 3 -0.68 30 -0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.65 40 0.15 43 0.15 44 0.15 5 -0.65 51 0.15 52 0.15 53 0.15 6 -0.75 7 -0.56 8 0.11 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 6 8 9 10 rings 6 11 14 15 17 18 19 rings 6 16 21 22 28 29 30 rings 6 20 23 24 25 26 27 rings 30 3 3 0 0 0 0 0 1 1