54678750 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 13 13 14 14 15 15 15 16 16 17 20 20 21 21 22 11 31 12 18 8 12 15 18 19 30 19 20 19 21 9 13 11 14 11 12 18 16 23 17 24 25 26 27 17 28 29 22 32 22 33 34 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.3273 0.5505 -1.461 2.5028 -1.8581 -3.9451 -3.7942 3.1518 2.3981 0.3521 0.9551 1.139 4.5294 3.0403 3.2941 5.15 4.4055 -1.0921 -3.2701 -5.2874 -5.1411 -5.9469 5.1546 2.5077 2.6786 3.7288 4.0782 6.2142 4.8843 -1.3892 0.5883 -5.8367 -5.5692 -7.0253 -1.8914 2.7578 1.403 1.5131 -0.1749 0.4777 -1.1376 0.2485 -0.8675 0.475 -0.7208 1.6802 0.0921 -2.113 2.6704 -1.1487 -2.252 0.6286 -0.2838 0.3496 -1.2164 -0.4898 0.9256 -3.0047 3.5715 2.4807 2.8607 -1.2496 -3.2194 -0.7618 -2.5911 0.9607 -1.9027 -0.5727 -0.8271 0.2195 -1.465 0.3454 0.2376 -0.6234 1.1585 0.2004 -0.1951 -0.3205 -0.454 0.104 0.4446 -0.3366 0.7605 0.2996 -0.091 -0.5901 0.2587 -0.576 1.1513 0.2986 0.7522 -0.6568 0.8344 1.747 0.021 0.4916 -0.2091 0.9238 -0.2049 -1.2842 1.874 0.3147 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034254DE00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.7886 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.626 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335690677392162960 10411042 1 18197780986735777382 10688039 33 18261393308531665076 11045977 3 18334295379123507555 11545043 162 17749394784677131515 11796584 16 17530684294734115531 12107183 9 17840600197329034337 12236239 1 17060334132725081349 12596602 18 16630237095393573923 12616971 3 17775281681951356453 12916748 109 13326859946009093531 13140716 1 18198609129428481504 13402501 40 18333453127257170235 13533116 47 18272089426497619401 13544653 18 18409173194837839077 13685833 64 18260274053566704043 13911852 28 18196934375060890126 13955234 65 18341890853019976456 14341114 176 18412832390925563691 14386348 63 18187085048725120803 14790565 3 17543918266100559580 15475509 35 17386270031474880042 15475509 84 17845661351972694329 15527383 91 18342739611039015213 15927050 60 17910393119947714564 16945 1 18271229566077439540 17844677 252 18413112753796193689 1813 80 17845948316417976124 18222031 100 18131354068498889102 18785283 64 18264203780996641184 19141452 34 18411419540254613703 200 152 18131064914331422117 20028762 73 18060133267250896991 20261772 1 18201715150323249126 20374829 77 17822010895898396459 20645477 70 18410007749558610894 21033650 10 16298948628380341421 21041028 32 18201718410150848024 21065198 57 18408887369286149905 21065201 7 17530679918678956953 21197605 99 18197222670678119591 21267235 1 18341897334552887070 21279426 13 18117555133219585423 21682296 61 18129386986251960094 2215653 11 18261385638252402127 22182313 1 18262777623936331332 23184049 59 18272370875556774550 23557571 272 17604141554199817525 23559900 14 17967533471563190671 239999 70 18040997371291081344 26918003 58 18411420614038142147 2748010 2 17911786987196136060 3004659 81 17822295656725697962 3421961 26 18411699889754376328 345986 75 17774155691533897914 350125 39 18410856555725150252 465052 167 18412830170570305654 5104073 3 18197489641702090504 636775 8 18265906749011143054 7495541 125 18333733515880889822 8863177 126 18188220908703834675 9709674 26 18115876376801687411 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 415.22 12.38 2.42 0.94 12.39 0.86 0.01 -4.73 -2.47 -2.96 -0.18 0.64 0.01 1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 911.825 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 221.4 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 2 8 6 7 1 5 4 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.53 10 0.03 11 0.05 12 0.62 13 -0.15 14 -0.15 15 0.3 16 -0.15 17 -0.15 18 0.62 19 0.74 2 -0.57 20 0.16 21 0.16 22 -0.15 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.45 32 0.15 33 0.15 34 0.15 4 -0.48 5 -0.55 6 -0.62 7 -0.62 8 0.12 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 6 4 8 9 10 11 12 rings 6 6 7 19 20 21 22 rings 6 8 9 13 14 16 17 rings 22 0 0 0 0 0 0 0 1 11