18730 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 36 37 38 39 16 8 8 8 8 8 7 6 6 6 6 6 6 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 2 3 3 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 28 8 15 13 14 15 26 38 27 39 25 28 9 10 11 12 16 13 17 14 18 15 19 20 21 22 29 23 30 24 31 25 32 26 33 27 34 25 35 26 36 27 37 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 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 36 37 38 39 -6.5011 0.1467 2.8571 -1.6768 4.3741 2.1995 -4.8502 0.4445 -0.8874 1.4979 0.9157 -1.8131 2.6195 2.0738 -1.1624 -1.2671 1.3682 0.1997 -3.1347 3.5809 2.5014 -2.5971 2.3312 0.6303 -3.5247 3.4368 1.7803 -5.543 -0.5553 0.5103 -0.707 -3.839 4.4436 3.4011 -2.9063 2.209 0.0553 5.0691 1.5817 -0.98 0.1883 -0.5893 0.681 3.8934 -5.2541 1.2441 0.0532 0.3428 1.0813 -1.3653 0.608 0.7005 -1.5946 0.5112 0.3732 2.4326 -2.4774 0.9104 1.6434 -2.8975 0.6764 3.3723 -3.7776 0.9429 2.9777 -3.9875 0.2907 0.1686 2.7706 -2.343 1.1161 1.3281 -3.0618 0.7056 4.4113 -4.6169 3.4456 -5.8836 -1.137 2.0062 -0.9367 3.3443 -0.9015 -0.4859 -0.9809 0.5803 -0.0335 0.2177 0.3281 0.9594 -0.5276 -0.4234 2.2571 -1.3662 0.5843 0.8057 0.6886 -0.9065 -0.7001 -1.6717 0.2121 0.5356 -0.6505 -0.5349 -0.219 -1.0442 -2.1589 1.1601 1.3902 1.4877 -1.489 -1.2886 -2.714 0.5059 0.9176 -1.4139 -0.0758 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000492A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.9867 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.974 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17541997247524514172 10693767 8 18130231441658209950 10930396 42 17898261980974004802 11045515 52 17758960320394150558 11101153 10 17760093913664612958 11227688 84 17689464605841021051 11421498 54 18131350826073082297 11443803 9 17900518370783908792 11488393 25 18334859407203638315 11578080 2 17317651683501228089 11582403 64 17677879300704676328 11725454 13 17604139419505962889 11763715 3 17619088139411879494 12293681 160 17773880989589133856 12553582 1 17762644805656047698 12730499 353 18335424607840864645 12788726 201 17275393088512359531 13009979 54 17416124967065834091 13140716 1 18124630628421081906 1361 2 18262797509824692677 13681431 1 18120087286991712592 13911987 19 18118147813380151078 15219462 58 17832473835811371145 15324884 4 17751951200340147008 15842332 3 17773050669589687977 17138139 8 17630308969105452615 17980427 26 17910153223674086633 1813 80 17770219349496102311 18915476 22 18336558174174497769 19319366 153 18129084762425191271 19930381 70 18408318865697759837 21344244 246 18411699851316487790 22182313 1 17531830003652223275 22907989 373 17401213760006350756 23419403 2 17608408720082404361 23522609 53 17988938752093090425 23559900 14 18124292949570809973 238 59 18335704922727804549 4409770 3 17690555712401447190 46194498 28 18189041024461358477 484989 97 18264781024147646974 57527295 17 17607812690433546987 6442390 28 18193830681405056599 70251023 43 18192994825119426085 7471813 234 17905612103544785830 7970288 3 17693371145195935671 81228 2 17182522009922492026 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 545.75 8.74 4.98 1.77 15.09 5.55 1.39 -4.03 -5.25 -8.14 -0.78 1.19 -0.49 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1243.483 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.27 10 -0.14 11 -0.14 12 0.09 13 0.08 14 0.08 15 0.63 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 0.08 27 0.08 28 0.57 29 0.15 3 -0.17 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 4 -0.57 5 -0.53 6 -0.53 7 -0.48 8 0.71 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 5 2 8 9 12 15 rings 6 10 13 17 20 23 26 rings 6 11 14 18 21 24 27 rings 6 3 8 10 11 13 14 rings 6 9 12 16 19 22 25 rings 28 0 0 0 0 0 0 0 1 5