69193613 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 40 41 16 9 9 9 8 8 8 8 7 6 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 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 17 17 20 21 21 22 22 23 23 24 24 26 26 27 15 18 25 25 25 10 11 19 37 19 20 18 20 36 12 14 28 13 15 29 13 30 31 32 33 16 34 35 16 17 18 19 21 22 23 24 25 26 38 27 39 27 40 41 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 10 5 12 14 28 3 1 11 5 13 15 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 34 35 36 37 38 39 40 41 1.274 -4.9265 -2.8598 -3.3665 4.9889 2.7933 0.5437 -1.4768 -0.5833 5.4896 4.045 5.6924 4.8236 4.4149 2.8838 3.046 1.8056 0.7573 1.6245 -1.6161 -2.9845 -4.0221 -3.2219 -5.2973 -3.7956 -4.4971 -5.5349 6.4303 3.7692 5.4345 6.7416 5.4778 4.1903 4.4339 4.6604 -0.8616 2.6489 -2.4246 -6.1213 -4.6823 -6.5277 1.2941 1.9114 1.3209 2.5954 1.478 -3.0488 -3.0582 1.4679 -0.5388 0.1807 1.8449 0.3348 1.5305 -0.8763 0.9105 -0.3866 -1.0806 -0.283 -2.4453 0.3148 -0.2653 0.2995 -1.3938 -0.2642 1.508 -1.9575 -1.3928 -0.0353 2.8981 -0.5725 0.562 2.3743 1.329 -1.0239 -1.8228 -1.4754 -3.9761 -1.8427 0.1579 -2.8356 -1.8319 -0.4997 1.5809 1.9095 0.2294 0.7262 1.1511 0.8259 -1.0232 -0.167 0.3153 -0.3121 -1.1946 -1.5816 0.6871 -0.1407 0.3069 0.3555 -0.0577 0.7809 -0.6293 -0.6562 0.0852 -1.441 0.042 0.9338 -1.4841 -0.7426 0.8314 -0.2118 -1.7502 -1.416 -1.8317 -2.4514 1.7739 0.1955 0.117 1.4369 -2.0278 0.6106 -2.0958 -0.7766 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041FCF8D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.5159 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.746 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 17967246511934543262 10366900 7 18260829327669736425 10595046 47 18272086140673441038 11045977 3 14418131850773701228 11135609 187 18115865381026351628 11545043 162 16487256577399683231 11796584 16 15841557375215396878 12107183 9 17764307245672147051 12236239 1 18343018899824507853 12596602 18 17988643016753727744 12788726 201 18059851779905618099 12916748 109 17703792556651950532 13631057 29 18268424806235939159 13726171 33 17203339917827004617 13782708 43 14979671165178390351 14341114 328 18413107251362461983 14528608 73 18335980956228877828 14787075 74 18411979204045941288 14790565 3 18334301993600074820 14840074 17 17749113326178728926 14849402 71 18340198717900569424 15250474 111 18341036459123032151 15537594 2 18341895208148326071 17349148 13 17822007622837982860 17844677 252 17632018640877548000 19377110 9 18410002234868303515 20028762 73 18412537713663211382 20511986 3 18339629071733774321 20739085 24 18040723515734280676 21033648 144 17459471237474687532 21033648 29 16153694479301732876 21033650 10 17986421982065207036 21065198 48 18341047433064406579 21814621 53 16773801351430478082 22393880 68 18273494563518880728 2297311 6 17489594506338491943 23522609 53 18264797427018465700 23559900 14 17774148137145450473 23569917 315 18333730243517958698 25147074 1 18340199704903770219 335352 9 18259984908305735038 34797466 226 16845296098209194772 3633792 109 18261660495022185159 474 4 18260550047674274400 497634 4 18412823599396729445 504579 68 18341606006366941799 5104073 3 18410569561398602986 633830 44 18412548734443122564 6913067 236 17749093517868680620 9849439 229 16912023024106671553 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 509.22 14.04 2.66 1.35 0.69 1.13 -0.02 -2.32 -1.56 0.2 0.76 0.55 -0.09 -2.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1121.676 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 8 22 15 9 23 20 3 19 16 10 18 12 14 13 7 2 21 5 6 11 17 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 10 0.28 11 0.46 14 0.18 15 -0.14 16 -0.18 17 -0.09 18 0.1 19 0.81 2 -0.34 20 0.54 21 0.09 22 -0.14 23 -0.15 24 -0.15 25 1.16 26 -0.15 27 -0.15 3 -0.34 36 0.37 37 0.5 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 5 -0.56 6 -0.65 7 -0.57 8 -0.57 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 6 7 19 anion 5 1 15 16 17 18 rings 6 21 22 23 24 26 27 rings 8 5 10 11 12 13 14 15 16 rings 27 2 0 2 0 0 0 0 1 4