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2019.06.18 89.2516 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.134 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967252000797343601 10050765 1 18410292532040824586 10411042 1 17905888073017592258 10595046 47 18343018912904575503 11497681 19 18341607183531450383 11578080 2 17024285476305303750 11595378 159 16515948299056898269 12107183 9 17908990902465393824 12236239 1 17988642965082075641 12390115 104 18341345443127097808 12403259 415 18114460042410399109 12788726 201 17489312936340121681 13140716 1 18336553719993030235 13533116 47 18130784521143339586 13631057 29 18268427005243201507 14341114 176 18410299086249777075 14394314 77 18272378534012134537 14790565 3 18339083691874109755 15064981 113 16844161230347679677 15081414 286 18408889499659072380 15183329 4 18341336609022850544 15196674 1 18410011022408469739 16112460 7 18340215076528224792 17844677 252 18340774723598852443 18608769 82 18265898141204968347 19611394 137 17679032744790598683 21033648 144 18408599240919723645 21033648 29 17386005006022608237 21033650 10 15410623553600050979 21236236 1 18338796827188326143 21279426 13 18338516318151970078 21315764 268 18260542282420921861 21421861 104 17822557314981814010 21859007 373 17532916217497041012 23559900 14 18342736274525042722 25147074 1 18338218440985741226 3004659 81 18335985273220058402 32027 91 18049717422018332862 335352 9 18410293602188463622 3411729 13 18335417985497133954 350125 39 18409447015866525001 3545911 37 18410292536287591556 3633792 109 18337945693867645653 3680242 22 18261105232896660914 4073 2 18114186366825558474 4093350 32 17417818309757029342 4214541 1 18409447028688155837 460360 51 18265918932645548506 497634 4 18413671293018714229 5104073 3 18334017168126737771 5265222 85 17906463470065234556 59755656 215 18410577297283471140 633830 44 18057889048042841335 9709674 26 18410578404784276646 9995097 60 18410291436918226246 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 575.3 14.94 3.39 1.15 5.24 1.19 0.2 -6.9 0.41 1.42 0.29 -1.73 -0.78 0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1269.452 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 318.3 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.19 10 -0.14 11 -0.14 12 0.39 13 0.34 14 -0.12 15 -0.15 16 0.62 17 -0.14 18 0.42 2 -0.43 21 0.66 22 0.14 23 0.31 25 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.57 32 0.15 4 -0.57 42 0.15 46 0.15 47 0.15 48 0.45 5 -0.53 6 -0.47 7 -0.62 8 0.08 9 0.44 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 hydrophobe 1 24 hydrophobe 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 5 6 8 9 10 13 rings 6 2 11 12 14 18 21 rings 6 20 23 25 27 28 29 rings 6 6 8 11 14 15 16 rings 6 7 10 13 17 20 23 rings 29 1 1 0 0 0 0 0 1 3