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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 -1.5462 3.6706 -4.7912 6.9852 -0.7128 2.0404 -2.0239 -2.747 0.0591 0.834 1.4195 -0.7367 -0.8329 -2.9772 -2.199 -3.6056 -0.5177 -2.3015 -3.725 -3.71 3.3212 -1.7467 -3.7462 4.3005 0.6632 -4.1633 5.3772 4.9086 -1.8445 0.5782 -0.6578 6.431 6.0046 -2.0081 0.8468 0.6216 1.5768 1.7184 -0.949 -0.1713 -3.6824 -4.4877 -4.6662 -2.8592 -2.8266 -4.6393 -4.2066 -3.1115 3.7735 1.6412 -4.4713 -4.7372 -4.336 5.8769 4.9407 4.1447 5.3565 -2.8299 1.4937 6.0548 7.251 6.5098 5.593 -5.267 -1.8644 -2.5397 -2.5911 4.2887 0.8657 1.9564 1.1301 -5.896 0.7969 2.1209 -1.5218 0.8358 1.2103 0.6177 1.9874 -0.431 0.9782 -0.2841 3.4203 -1.7895 3.3209 4.3608 2.8783 0.6508 -2.4573 1.0101 0.1904 -2.5408 -1.8146 -0.684 1.3794 -3.8342 -3.9181 -4.5537 0.1454 2.0694 -6.4888 2.272 0.6135 -0.3625 1.3928 1.779 2.9248 1.0598 3.3673 4.8808 4.9234 2.4484 2.4014 0.0473 1.2912 -0.4422 -2.0722 -2.2609 -0.9085 -2.512 -1.2446 -1.4197 2.111 1.0004 -4.2789 -4.4906 0.6277 -0.5102 2.8132 2.5973 1.9651 -7.558 -6.4022 -6.0949 0.2265 1.6537 -1.7834 -0.0483 0.5665 0.0379 -0.4898 -0.2244 -0.5597 0.7278 -1.2594 -1.2019 -0.3921 -0.5788 -0.4149 0.9059 -0.146 0.1817 2.0692 2.3013 0.4942 -0.0554 -1.8985 -0.5461 0.0253 -0.1435 0.0962 -1.2895 0.18 0.2618 0.3353 0.8215 -0.4838 0.6308 0.9926 1.6197 -1.7148 -1.9728 -2.2567 -1.1646 0.2527 0.2776 2.203 2.3955 2.7576 2.5877 -2.1371 -2.7448 -1.269 -0.0207 -1.0923 0.0544 0.6805 -0.7047 0.7815 -1.5744 -2.2173 0.2302 0.3899 1.7284 1.1339 -1.1083 0.3842 -2.6313 0.8181 -0.323 1.4703 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C0500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 93.3538 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.084 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17687466084548788974 1100329 8 18049728718003535947 11135609 149 16899595707575717455 11135609 187 18263913355218629821 12107183 9 17761795244214659819 12788726 201 18339636849370875890 13140716 1 17979079606338715963 133893 2 17759505682910214333 13540713 5 17625524706762276061 138480 1 17184463218723122942 140371 6 18268439103490679156 14251757 5 18337109094040560646 14363568 33 16894848020814161442 14790565 3 18266744567394141890 15021287 119 17385442099483336724 15042514 8 18047189932163847047 15230672 131 18264775355888205270 15324884 4 16884148175180357981 15361156 5 18058731459060943308 15439362 3 17759231904161951077 15927050 60 18126005958047419375 16090146 7 18408327679018137045 19319366 153 18054794979114819233 21120745 212 17906194080187634180 23559900 14 18340477967994140180 283562 15 18413103962119146333 4144715 1 18342180016579094256 4409770 3 18189327030433816135 4616759 239 18199173153229748864 469060 322 18337405880971983625 563151 97 18266449907032194845 57527295 17 17274533227037541444 6058803 2 17624398794001939749 6691757 9 18338223900447837296 6697151 62 17549246486384752615 70251023 43 17252304709427966378 79837 15 18410296899768863610 9981440 41 18335138631490319873 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 655.41 11.33 7.68 1.44 22.71 11.84 -0.19 -9.66 -0.39 -10.29 -3.41 -1.27 -1.5 -1.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1426.252 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 357.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 27 11 21 22 12 19 2 29 13 18 8 14 17 26 31 28 24 10 30 16 3 9 15 7 33 20 4 32 5 23 6 25 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.57 10 0.22 11 0.22 12 0.3 13 -0.16 14 0.48 15 -0.33 16 -0.1 18 0.63 19 -0.2 2 -0.57 20 -0.2 21 0.57 22 -0.15 23 0.28 24 0.06 25 -0.15 26 0.26 29 -0.15 3 -0.68 30 -0.15 31 0.08 32 0.28 33 0.28 34 0.28 4 -0.56 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 5 -0.36 50 0.15 58 0.15 59 0.15 6 -0.51 64 0.4 7 -0.66 8 0.05 9 0.16 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 8 cation 4 6 9 10 11 rings 5 8 13 15 17 22 rings 6 17 22 25 29 30 31 rings 6 4 24 27 28 32 33 rings 6 7 9 12 13 14 15 rings 34 1 1 0 0 0 0 0 1 1