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32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 3.5183 3.3266 -3.5206 -2.4101 2.3675 0.6868 5.5837 -0.1546 -0.2982 -1.1613 -4.218 1.2705 -0.1954 -1.7411 -2.5142 -3.7351 -5.1161 -3.6977 0.985 2.3948 -1.2572 -0.6682 3.0817 3.3284 -2.6597 -1.3961 4.4152 -3.4049 -2.7797 6.2733 6.5118 -2.8154 0.2249 0.1908 -1.3278 -0.7069 -4.4386 1.4144 1.3523 -2.28 -2.9362 -3.2096 -1.7057 -3.6905 -4.4679 -3.5294 -3.0027 -5.3734 -5.9012 2.9139 1.3656 3.9656 2.4151 -3.1963 -0.8433 4.6547 4.044 -4.4837 3.957 6.8699 7.3786 6.0271 7.1263 6.6443 5.6163 -3.5594 -2.1304 -2.311 2.8072 -2.5759 5.1029 -2.6376 -0.5291 2.7516 -1.4918 -0.814 -1.5872 -1.3309 -4.2347 -1.1485 0.704 -1.8888 -1.839 -3.0791 -5.2554 -5.6103 1.4382 0.9496 1.6467 2.9118 1.4869 -1.3435 1.5867 4.0858 -0.6441 2.7496 3.9842 -1.31 -1.2248 6.3395 -2.551 -1.0444 -0.5679 -2.1839 -3.9785 -2.2339 -0.7739 -0.9702 -2.4491 -1.0081 -2.4946 -3.3968 -2.2624 -6.2764 -5.7401 -5.1477 -5.6859 1.3053 3.4971 0.8887 1.4928 0.6509 5.0136 0.3568 -0.559 2.673 3.1287 -0.189 -1.8927 -1.42 -1.9943 -0.2865 -1.546 7.1226 6.3487 6.5882 1.3919 -0.1499 -0.6527 -0.0973 0.3999 0.0684 -0.8977 0.5658 -0.7689 1.6294 0.2817 1.1597 0.3317 -1.1635 1.1249 -0.5332 -0.3538 -0.0162 0.2781 0.3949 0.0758 -0.0577 1.6517 -0.2057 -0.0772 -0.2955 -0.984 -0.3174 -0.4192 0.3855 -2.0037 -0.7462 -0.6943 -1.5883 2.4009 2.1547 1.3104 1.2166 2.1895 -1.4165 1.9331 1.0061 -2.0781 -1.5839 -0.4995 0.8212 -0.8367 -1.4003 0.2559 -0.5005 -0.0048 1.8979 2.5212 -0.0373 -0.3791 -0.6209 -2.0128 -0.4298 2.1979 -1.999 -1.9483 -2.9667 0.458 0.5147 1.2297 -0.9256 -1.6008 0.1938 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CBC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.1301 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.07 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 18268421512101252466 10290309 65 17979655441125901706 10411042 1 18120928666420870571 10940486 97 18261684675066160604 11386260 185 18051393361797632575 11578080 2 17560220527198884688 11763715 3 18191606330432526383 11991303 11 18115875083330398007 12623949 98 17630063773865560870 12788726 201 18260828172577079435 13540713 4 18201992249350517664 13617811 41 17832711540950785508 13690498 29 18271257096591331038 13757389 114 18190758435432674044 13785724 45 18196100069332099055 138480 1 16177345670800977169 13944108 23 16823051517765194372 13955234 65 10080521091612772445 140371 6 17760086611211647561 14114211 80 17907027179083576868 14790565 3 17834115243368385376 14918310 93 17486237761594850566 14955137 171 17688585382952857818 15081414 286 17979069715166040399 15131766 46 15504952911405692334 15324884 4 17774425124039410498 15439362 3 16464740010168461765 15444296 8 18341341071109432367 15530120 55 17757601509708881550 15664445 248 17619362338370456053 15927050 60 18120653530885305066 16087824 20 18337112264581240361 1813 80 18056215775802879758 18365409 1 18335985255839834013 19301676 85 17188429170472348806 19301679 30 18194107732666017242 19427546 20 18336839606549812134 20775438 99 18053907789395099567 21344244 181 17766007090385269159 21703447 108 18268417101043238826 22033318 11 17836968768775533371 22849339 104 18196390129752794854 23559900 14 18341609275375727808 24771750 20 17398684397724880927 255183 451 18054517077841387351 3103668 31 18335135393849915383 3383291 50 17547571475193965938 3388396 114 17683840917813726956 38695281 34 17832707876800063981 4144715 1 17829327240235100467 4409770 3 18337113359054089375 4461854 278 18195266446930097049 5309563 4 18267585886726354742 59025328 239 17268309089275793303 6700243 42 17912405062559157918 6898599 12 18263938648354356524 70251023 43 18266464385066139122 77188 2 18121781887839676551 9658208 31 18196643017459097968 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621.01 10.85 8.76 1.25 13 8.13 0.07 -14.45 -3.15 -16.65 -2.27 1.19 -0.25 2.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1324.119 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 345.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 29 21 3 31 24 32 25 12 15 36 23 39 2 26 38 13 5 37 6 27 35 33 14 18 11 22 17 28 40 9 20 7 19 10 4 16 34 8 30 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.68 11 -0.19 12 0.3 13 -0.18 14 0.27 15 0.27 16 0.37 17 -0.2 18 -0.2 19 -0.33 2 -0.57 20 0.48 22 -0.15 23 0.28 24 0.57 25 -0.15 26 -0.15 27 0.33 28 -0.15 29 0.08 3 -0.36 30 0.27 31 0.27 32 0.28 37 0.1 4 -0.81 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 51 0.27 54 0.15 55 0.15 58 0.15 59 0.4 6 0.03 7 -0.81 8 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 6 donor 1 7 cation 5 6 13 19 21 22 rings 6 21 22 25 26 28 29 rings 6 4 8 9 10 14 15 rings 6 5 8 12 13 19 20 rings 32 1 1 0 0 0 0 0 1 1