9840708 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 35 9 9 9 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 2 3 4 5 6 6 6 7 7 7 8 9 10 10 10 12 12 12 13 13 13 15 15 15 16 16 17 17 18 18 19 19 20 20 21 23 23 23 11 14 10 14 15 11 14 16 22 24 11 12 13 25 26 27 28 29 30 22 31 32 17 18 19 33 20 34 21 23 21 35 24 1 1 1 2 2 1 1 1 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 35 -3.0193 -4.5623 -4.3122 0.9266 1.9859 3.2583 1.0196 5.3766 -5.6047 3.0604 1.5307 3.571 3.6225 2.0573 4.5774 -0.3736 -1.301 -0.8126 -2.6586 -2.1702 -3.0931 5.0213 -3.6193 -4.4806 4.6626 3.2863 3.1533 3.248 3.3327 4.7161 5.2856 4.5158 -0.9737 -0.1299 -2.4935 -2.4178 -1.5697 -0.8479 -2.1994 2.2257 0.317 0.1132 0.8956 1.7041 -1.1021 -1.158 -1.9641 -1.5548 1.0296 0.9135 0.4376 -0.5124 1.7064 -0.1957 2.0231 1.0722 0.9024 -1.2396 1.4213 -1.9257 -3.0136 -1.6376 -0.928 -2.5881 -1.5076 0.3913 1.9509 -1.4903 2.4617 3.0134 -0.9627 0.3038 -1.7322 0.8398 -0.0501 0.3364 0.3803 -2.2886 0.1613 0.5727 0.6077 -0.5804 1.9188 0.208 0.2086 0.3303 -0.1049 0.717 -0.1531 0.6689 0.2339 -1.1841 -0.6253 0.1938 -0.6578 -0.4434 -1.54 2.7366 2.1409 1.9384 0.8568 0.5557 -0.4437 1.0937 0.9811 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0096284400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.3208 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18340474617592186075 10616163 171 18271524290432464815 11796584 16 16415487021528477766 12236239 1 18335703827558831264 12390115 104 17487350244330516713 12553582 1 18201148970728409767 12616971 3 18114456769381432370 12788726 201 18413672400444640995 13140716 1 18340475717019392193 13224815 77 18410288103591179050 13631057 29 17678465387821410507 13760787 19 18411138026195474673 13760787 5 17967527943845393586 14790565 3 18055921983329651121 15196674 1 18411697673218903219 15537594 2 18410586075685064185 16752209 62 17988063561662870487 17492 89 18412542102486882403 18186145 218 17967525753549287651 18681886 176 18201716301949243880 19050596 39 18338507556545273755 200 152 18340758313008816913 21033648 144 16806738471844071820 21267235 1 18341619269400147787 21634736 98 18269548515096946468 22393880 68 18342175596192505252 23402655 69 18409446977158889912 23557571 272 17632302288991457893 23559900 14 18060416898358289264 25147074 1 18334008368361051602 2838139 119 16588590928603326268 300161 21 18411410700647286241 3004659 81 18337390427362712258 312423 11 18335421223433152330 335352 9 18269270162693413391 34797466 226 17131547335997846208 34934 24 18410851024007440889 4280585 95 17552937135203457238 474 4 17894641357059084764 4990 188 17988933275518534412 5104073 3 18411412904170900531 57096353 35 18409727382952494628 633830 44 17604152523630258528 67856867 119 18336817654987877496 90127 26 15339116823087040547 9709674 26 18412545418106299747 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 440.42 11.53 2.41 1.28 1.62 0.44 -0.34 -1.54 -3.38 0.49 0.07 -1.39 0.21 -2.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 948.315 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 20 8 21 2 7 10 22 4 9 16 3 15 18 12 5 19 6 14 11 13 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.34 10 0.36 11 0.57 14 0.69 15 0.5 16 0.12 17 -0.15 18 -0.15 19 -0.14 2 -0.34 20 -0.15 21 0.07 22 0.36 23 1.16 24 0.48 3 -0.34 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.57 6 -0.66 7 -0.24 8 -0.56 9 -0.56 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 5 acceptor 1 8 acceptor 1 9 acceptor 3 10 12 13 hydrophobe 5 6 7 10 11 14 rings 6 16 17 18 19 20 21 rings 24 0 0 0 0 0 0 0 1 1