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57 58 59 60 61 62 63 -2.978 -5.0145 -3.5091 -2.9817 -3.1802 1.3953 7.5152 -1.5337 -0.3193 0.5288 -0.2186 -1.4826 -2.6962 1.8496 0.089 0.1953 2.272 -3.7307 1.4035 -2.5904 3.6274 0.1614 0.6327 -3.3815 -5.0369 -4.3385 0.565 1.0363 3.9082 4.6532 -5.9937 1.0024 -5.6445 -3.9655 5.2146 5.9597 6.2404 1.8303 8.5154 -3.1131 -2.3842 2.4939 -0.5731 1.7152 -0.1665 0.6615 -2.3712 -5.3231 0.5384 1.3636 3.1383 4.4882 -7.0106 -6.4048 -3.7395 5.4268 6.7096 2.1051 1.023 2.7281 8.3276 8.631 9.4674 -2.7059 -3.4671 -4.4252 2.658 2.5162 6.4417 -2.8999 -0.0411 -0.655 0.2957 1.5 1.2615 -0.6821 -0.0778 -1.9659 2.7708 -1.3857 -1.0817 -2.3136 2.1684 -1.777 3.9063 2.869 -1.9289 -0.6037 -2.2984 5.1397 4.1022 -3.0986 -0.8325 -0.9731 5.2377 -1.8202 -3.2047 -3.4758 -1.2096 -2.5312 6.4712 -1.8837 0.0043 -1.5673 0.6581 -2.6988 -3.326 3.8517 1.9955 -2.3169 0.0573 6.0204 4.1076 -3.8618 0.2 -0.6006 -2.0956 3.2752 -4.5052 -0.4278 7.506 6.1952 5.8617 -1.0928 -1.4892 -2.3518 -2.8074 -2.8393 -1.5968 0.0049 2.2648 -1.3994 -0.5243 1.5572 1.3482 0.7764 0.65 1.1385 2.137 0.4581 1.6187 0.1215 0.7231 1.1144 1.2945 1.2222 0.3988 0.9311 -1.1994 0.0628 1.2208 -0.8824 0.4199 -1.7107 0.0521 0.4348 0.2756 -0.9011 -0.7762 -2.0065 -0.2583 0.1243 -0.2222 -2.758 -0.4677 2.8829 2.7007 -0.0127 2.0664 1.5402 1.9666 -1.8468 -0.0275 2.0344 1.0558 -2.7448 -0.0208 0.7306 0.3584 -1.5018 0.0895 -0.5343 0.179 -2.9871 -3.445 -2.9063 -1.2017 0.5475 -0.7389 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0426F12B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 129.0277 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.973 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17701803609191047071 10940486 97 18272373053532312113 11062273 29 17969772158641456405 11093857 51 17834394897632234976 11331351 85 18343588412604314273 11477941 20 18336549314068507110 11763715 3 18335992969758859302 12522641 68 17400354552051571308 13690498 29 18268432326707915162 13757389 114 18050290267259853961 13761468 95 17902507086986751999 14068700 675 18201999941098874667 14114211 68 17472971179091307951 14556957 393 17968679120151836094 15198563 99 18262802835399341572 15361156 5 18047216072004561146 15439362 3 18046066218664078233 16087824 20 18047195142856119385 16989713 51 18270401565129147910 19319366 153 17191495123958381599 21716022 299 18125997415399496815 23576562 1 18336533994183809439 24771293 8 18269826683608554296 24771750 20 17611764687643220316 24893989 43 14106234804657184183 25019877 29 17626678102786003393 283562 15 18043256734632073474 3388396 114 18044968799328779292 4046055 25 18272358815130917199 4353968 344 18192993717693980446 4394409 98 17466245427909964148 44426695 248 11670645905359516005 46194498 28 17828173796338491903 5080951 261 17909241630114643202 5081480 168 17749936869563592407 56611832 157 17604976023253599669 5969126 39 18337391531269625138 6679774 75 10283111576635158101 6700243 42 17770532779756917854 70251023 43 18338509867765316555 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 752.32 14.21 8.72 2.14 19.9 18.18 -1.19 -22.97 -3.75 2.76 -6.81 -2.81 0.01 -4.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1680.002 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 405.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 2 19 11 6 13 5 3 22 17 9 15 20 21 18 7 10 14 16 4 8 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 52 1 -0.34 11 -0.05 12 -0.24 13 0.4 14 -0.15 15 -0.15 16 0.05 18 -0.14 19 -0.15 2 -0.34 20 0.81 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 1.16 35 -0.15 36 -0.15 37 0.08 38 0.28 39 0.28 4 -0.65 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.5 56 0.15 57 0.15 6 -0.36 7 -0.36 8 0.05 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 3 4 5 20 anion 5 8 9 10 11 12 rings 6 16 22 23 27 28 32 rings 6 18 24 25 26 31 33 rings 6 21 29 30 35 36 37 rings 6 9 10 14 15 17 19 rings 39 0 0 0 0 0 0 0 1 1