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49 50 51 52 53 54 55 56 57 58 59 60 61 62 3.1944 -0.1289 -4.0745 -4.1643 -0.22 -1.9164 -3.596 -0.5629 0.8464 0.8409 -0.8765 1.9828 2.0603 -0.5554 -1.4626 2.718 2.2735 -3.2676 3.7438 3.2993 4.0347 -4.5868 5.0852 -4.8512 -5.3011 5.9677 -5.8298 -6.2796 7.0518 -6.5441 6.6098 7.4736 -2.9648 -1.3771 0.7604 0.4865 -0.077 -1.204 1.9411 2.2762 -0.8937 -2.3116 2.5016 1.7321 3.9564 4.3079 3.5145 -3.0883 -5.1185 -6.0415 -6.8312 7.9169 -7.3049 7.4188 6.3274 5.7434 8.2963 7.8131 6.6436 -2.4887 -2.2695 -3.1943 -3.8021 -4.2734 -1.3131 1.9588 -2.9881 -1.2168 0.176 -1.8155 -1.9717 -3.4249 -0.6722 -1.0191 -3.8905 -3.2988 -2.2701 -0.3338 -0.8415 -0.8079 0.5292 0.0214 0.7066 1.1814 1.5909 2.0522 1.2948 2.3348 3.0368 2.2796 3.2459 3.1506 4.6993 2.959 2.7221 -2.0336 -1.9846 -4.1557 -0.338 0.2073 -4.9467 -3.3611 -1.7812 -2.7974 -0.463 -1.3524 -4.1402 1.0564 0.1495 0.1864 0.6688 3.7189 2.3736 3.078 3.9183 5.3836 4.9159 4.9245 3.6154 1.9227 3.1104 2.4759 2.4812 3.7922 -1.1284 1.7562 1.7141 -2.1106 -0.1478 0.8908 -0.0029 -0.9387 -1.5497 -1.0276 -0.0001 -1.1234 -0.2739 1.1401 1.8081 -2.0907 0.2293 0.9297 -1.7052 0.6147 -0.3526 0.1201 0.0423 -0.9369 1.3128 0.3756 -0.801 1.4486 0.7833 0.3918 0.6304 2.2223 -2.2208 -1.643 -2.649 -1.7656 0.6563 -0.5556 -0.005 0.6545 2.6064 2.2523 -3.1476 1.0175 -0.6278 -2.471 1.6729 -0.8815 2.1779 -1.6201 2.3796 0.1302 0.4981 0.9077 -0.4061 1.263 2.5252 2.3317 2.9221 -3.1738 -1.4105 -2.2103 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039670EA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 111.2328 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 56.132 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17822858713668089395 10369192 42 18341617057407782953 10675989 125 18269562637166142232 10838868 160 18343582963029521521 10904742 38 18272083963457994256 11112241 14 18413110533467179765 11135609 127 18198056972633351541 11135609 201 18411416237413785025 11720765 8 17836370341358180094 13726171 33 17775008977698855495 14251764 30 8646772192199320176 14950920 106 16009316551133933216 15324884 4 18052857816005297502 15803439 3 16200153235580524084 16120349 189 18340766048155681844 19053607 189 18187378605223822549 19246450 95 17096624583642494036 19304671 126 17845950532252484932 19309040 13 17917155996695048773 19438510 23 18411134757936541400 21033648 29 18336272309646388364 21133410 32 14331991810929265276 21401589 2 18408036333942595381 22122407 14 17764325942414594017 22149856 69 17536351097283329473 23559900 14 17825408300945118879 23569914 2 17171490249153666493 2748736 6 18272363196435506320 376196 1 18411426089489273062 393628 194 18342740753659740985 397638 26 18410005568681225704 4112364 45 18188482489154010642 42767 28 14620505770491146280 4330586 98 12319161988934395320 44317340 157 18195253209682342155 4756326 101 16517341394039174893 484985 159 10630304900213444214 508180 173 17322973139544024955 5219985 13 18409451401133493084 57307002 19 18410290345580763169 6677587 24 17772454708502124229 9896288 288 18045503277733440098 9980921 52 11964539832333056585 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 640.7 17.62 6.29 2.02 7.16 1.36 0.23 -32.85 -6.13 4.42 -1.01 -0.33 -0.13 4.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1369.006 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 352.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 2 13 20 27 16 6 32 3 22 29 17 18 24 23 15 33 25 30 28 7 5 31 8 4 19 12 21 11 14 10 26 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.07 22 0.12 23 -0.07 24 0.08 25 -0.15 26 -0.2 27 -0.15 28 -0.15 29 0.2 3 -0.57 30 -0.15 33 0.28 4 -0.36 43 0.15 44 0.15 45 0.4 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.51 50 0.15 51 0.15 53 0.15 6 -0.66 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 29 31 32 hydrophobe 4 5 8 9 10 rings 6 12 16 17 19 20 21 rings 6 22 24 25 27 28 30 rings 6 5 6 8 11 14 15 rings 33 3 3 0 0 0 0 0 1 4