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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 4.8824 -3.3053 4.0076 -0.8069 -1.9133 2.366 2.0665 4.9756 -0.0513 -1.4902 -0.583 0.9386 0.5047 2.8253 1.8215 -0.0877 -3.1373 -4.2946 0.9203 2.6919 3.1097 -5.5003 -4.6085 -1.36 -5.8482 -6.7403 -7.051 0.7094 4.1693 -1.5824 -0.5623 6.4013 6.2548 0.2777 -0.4572 -0.2929 -1.6557 -1.9366 0.6782 0.8221 3.7658 -4.0537 2.9536 2.213 2.3134 2.2034 3.6018 -5.2728 -5.7324 -4.7663 -3.7572 -2.1725 -7.5998 -6.5841 -5.6384 -6.084 -7.9025 -7.3489 1.5433 -2.5668 4.1845 7.2986 7.0564 -0.0929 0.6046 1.1029 -1.8006 -1.7316 0.8803 5.8432 -1.3211 -1.6243 2.1125 -2.6617 -0.8916 -1.0451 -1.351 -1.8665 0.5646 -0.2587 0.7727 1.8048 -1.5003 -1.3849 2.7664 -1.9679 -0.1861 -0.8135 -2.7526 2.2332 -2.6985 -0.7645 -2.1289 4.1287 -2.1869 3.5927 4.5247 -2.3071 -2.7296 6.749 -0.6522 -2.3558 -1.8942 -0.1495 -2.9085 -1.7821 -0.0263 -0.6831 2.5612 -2.9196 -1.2147 -0.0272 -1.1017 0.1947 -1.4218 -3.4905 -3.1156 1.5279 -0.4173 -0.0335 -2.0794 -3.7044 -2.0417 -2.8238 4.8039 3.9165 0.9098 -2.2724 -3.0999 7.7513 6.7718 6.5421 2.3421 2.2148 -2.8362 0.7185 0.4351 -0.7433 -0.5975 -0.0936 -0.3733 -0.9225 1.0085 -1.0619 -0.375 -1.1042 -0.705 -0.0362 1.0185 0.0747 -0.1917 0.6398 -2.6091 0.8229 -0.5334 0.3949 -1.4227 -0.0662 -0.6757 0.0536 0.8298 0.6433 0.4737 1.7276 0.4228 0.5269 1.8406 1.33 -1.5932 -1.362 -0.834 -2.1509 -0.5869 -0.7321 -0.7807 0.9065 1.3415 -3.204 -2.9562 1.1907 1.7071 0.2642 -1.1209 0.5378 0.5182 -0.8691 -2.3036 -1.7879 -1.3598 0.1191 -0.0925 0.9727 -3.7919 2.3286 -0.2018 0.7661 -0.5182 1.2169 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C4E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.2911 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.228 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18413387661799498948 10411042 1 18411416202621718079 10675989 125 18046928231395987476 11136131 41 17979344588789151713 11456790 92 18188220823631884579 11578080 2 17201076976941999242 11720765 8 18339352076418834297 12166972 35 17894627041674696230 12293681 160 17614887245085153380 12293681 4 18195236720817837053 12516196 113 18409161104189325410 12788726 201 18264509311435784642 13140716 1 18338520742111060192 13540713 5 17970371234398117868 13636023 51 17313953050918661007 13692114 37 17331390975091353349 13757389 114 17689172119036674900 13782708 43 17677339441329622539 14028597 1 17750515061918279603 14068700 675 18334006164842732330 14150022 121 18201147751284376072 14400156 260 18267045919432747001 14400156 266 18115879508196882710 14705955 166 18197200478744716794 15392192 104 9871472063253872447 16992752 21 18411143511655000918 17980427 26 17764292243045505253 18365409 1 17904759986302236589 18393751 57 18195217093424488970 19301679 30 18266457598902260458 19319366 153 17900277587012649926 20642791 13 18191305971022860530 21304303 172 18339360747329674298 21304303 94 8286209387569017138 2132832 1 18186807937556392118 21344244 181 8502378896854502608 21344244 78 18337378410044250906 23559900 14 17240766237074849015 23845131 108 17330546549755585448 23929065 36 18195233434772106152 24771293 8 17916319397000456488 25147074 1 18042141877186154446 345986 75 17969765424286100650 376196 1 17048525631014437084 3882209 13 18339348713100557065 4015057 19 18335419127784933371 4058900 60 17615978046171202997 57527295 17 18116443724590765939 6004065 56 18337383954546992715 6058803 2 17841714312363035647 6086070 43 18411693327466393575 653340 110 18123749751449725362 6697151 62 18264467629464563815 9658208 31 17477214829996079614 9896288 288 18050557457565728690 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 666.02 13.64 7.07 1.79 8.55 17.73 0.47 -21.46 -1.76 -0.19 -2.03 -2.06 -0.79 -2.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1440.235 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 370.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 44 12 36 37 28 33 20 29 18 32 6 27 39 43 41 14 38 24 40 7 35 13 16 25 21 30 42 10 34 8 22 31 11 17 23 26 3 2 9 15 5 19 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.08 10 0.22 11 0.22 12 0.27 13 -0.16 14 0.45 15 -0.33 17 0.57 18 0.06 19 -0.15 2 -0.57 20 0.45 21 0.28 24 -0.15 28 -0.15 29 0.2 3 -0.68 30 -0.15 31 0.08 32 -0.11 33 0.08 34 0.28 4 -0.36 43 0.27 5 -0.51 52 0.15 59 0.15 6 -0.81 60 0.15 61 0.4 62 0.15 63 0.15 7 0.03 8 -0.57 9 0.16 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 29 32 33 rings 5 7 13 15 16 19 rings 6 16 19 24 28 30 31 rings 6 18 22 23 25 26 27 rings 6 6 9 12 13 14 15 rings 34 1 1 0 0 0 0 0 1 1