PC-Compounds ::= { { id { id cid 21083669 }, atoms { aid { 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, 40 }, element { s, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 18, 24, 15, 10, 15, 32, 8, 14, 6, 7, 25, 26, 9, 11, 12, 27, 28, 9, 10, 29, 13, 13, 30, 16, 17, 31, 15, 18, 19, 33, 20, 34, 22, 21, 35, 21, 36, 37, 23, 38, 24, 39, 40 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 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, 40 }, conformers { { x { { -42678, 10, -4 }, { -48376, 10, -4 }, { -25937, 10, -4 }, { -21097, 10, -4 }, { 27031, 10, -4 }, { 13109, 10, -4 }, { 34508, 10, -4 }, { -10608, 10, -4 }, { 2485, 10, -4 }, { -12836, 10, -4 }, { 10727, 10, -4 }, { 48437, 10, -4 }, { -2275, 10, -4 }, { -33248, 10, -4 }, { -36702, 10, -4 }, { 59242, 10, -4 }, { 50504, 10, -4 }, { -44071, 10, -4 }, { 72115, 10, -4 }, { 63378, 10, -4 }, { 74183, 10, -4 }, { -55934, 10, -4 }, { -63986, 10, -4 }, { -57971, 10, -4 }, { 32745, 10, -4 }, { 26808, 10, -4 }, { 35052, 10, -4 }, { 28766, 10, -4 }, { 437, 10, -3 }, { 18924, 10, -4 }, { -4056, 10, -4 }, { -27557, 10, -4 }, { 57752, 10, -4 }, { 42162, 10, -4 }, { 80528, 10, -4 }, { 64988, 10, -4 }, { 84207, 10, -4 }, { -58828, 10, -4 }, { -73671, 10, -4 }, { -61819, 10, -4 } }, y { { 24229, 10, -4 }, { -18356, 10, -4 }, { -23418, 10, -4 }, { 3998, 10, -4 }, { -4995, 10, -4 }, { -9883, 10, -4 }, { -1358, 10, -4 }, { -5294, 10, -4 }, { -822, 10, -4 }, { -18945, 10, -4 }, { -23497, 10, -4 }, { 3917, 10, -4 }, { -28076, 10, -4 }, { -109, 10, -4 }, { -1483, 10, -3 }, { -4889, 10, -4 }, { 17599, 10, -4 }, { 9611, 10, -4 }, { -15, 10, -4 }, { 22473, 10, -4 }, { 13667, 10, -4 }, { 8885, 10, -4 }, { 20481, 10, -4 }, { 29628, 10, -4 }, { -12583, 10, -4 }, { 3728, 10, -4 }, { -10138, 10, -4 }, { 611, 10, -3 }, { 9803, 10, -4 }, { -30631, 10, -4 }, { -38702, 10, -4 }, { -33383, 10, -4 }, { -1557, 10, -3 }, { 24555, 10, -4 }, { -6872, 10, -4 }, { 33125, 10, -4 }, { 17462, 10, -4 }, { 672, 10, -4 }, { 22061, 10, -4 }, { 3923, 10, -3 } }, z { { -8208, 10, -4 }, { 2365, 10, -4 }, { 1444, 10, -4 }, { -2004, 10, -4 }, { -6724, 10, -4 }, { -4552, 10, -4 }, { 6257, 10, -4 }, { -2303, 10, -4 }, { -4348, 10, -4 }, { -473, 10, -4 }, { -2703, 10, -4 }, { 3817, 10, -4 }, { -658, 10, -4 }, { -43, 10, -4 }, { 1473, 10, -4 }, { 3325, 10, -4 }, { 2055, 10, -4 }, { 603, 10, -4 }, { 107, 10, -3 }, { -199, 10, -4 }, { -691, 10, -4 }, { 7569, 10, -4 }, { 5644, 10, -4 }, { -2716, 10, -4 }, { -12245, 10, -4 }, { -13401, 10, -4 }, { 12833, 10, -4 }, { 11904, 10, -4 }, { -5742, 10, -4 }, { -282, 10, -3 }, { 755, 10, -4 }, { 2565, 10, -4 }, { 4664, 10, -4 }, { 2397, 10, -4 }, { 681, 10, -4 }, { -1578, 10, -4 }, { -245, 10, -3 }, { 13991, 10, -4 }, { 10208, 10, -4 }, { -5849, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0141B61500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 606855, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35554, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18260272932326908809", "10050765 1 18411136896709740543", "10411042 1 17834394901980429951", "10674148 151 18261110773947830482", "10883706 163 18262237720661973397", "11315181 36 18040997392681664439", "11409948 8 18261406512717374457", "12107183 9 18263351496529520338", "12236239 1 18186799206225515194", "12390115 104 18342186569675366123", "12516196 113 10953456336904554118", "13167372 99 18409165524485411720", "13540713 4 18268730349940773639", "13668630 136 11747206945455893848", "13740256 8 8862939480949718502", "13785724 45 17906165154253386946", "14020679 6 17385728036266442952", "14790565 3 18336548321546095628", "14933364 13 18410013252081837968", "15183329 4 18060704979216475040", "15461852 350 18060415846275717327", "15519825 34 16443925971654581329", "15604295 49 18198619038241008152", "1577012 14 18409163325493564312", "15778101 99 18411419509593217379", "15927050 60 18411135844606562566", "16110190 28 18113621213612164052", "16989713 51 17345182505953184687", "17780758 139 12540691501498245727", "17980427 23 18259987106168513247", "18608769 82 18341053004101395355", "19611394 137 18042419087370993571", "20281389 69 18334858303333388288", "20621476 66 18410576184617993768", "21033648 144 18337104554613544415", "21033648 29 18200300126603835456", "21236236 1 18411697720759000975", "21279426 13 18272095955175112758", "21307412 95 10519405387673220241", "21585482 111 18194125101488375305", "21756936 100 18342450469524757998", "23559900 14 18198908006996335054", "2748736 6 18340761559635431737", "2838139 119 18343857823060023236", "3411729 13 18336826382003116290", "3627633 1 17834675272380379871", "4073 2 18041565836373284386", "465052 167 11241974767885762472", "504843 32 17632573885485983911", "5104073 3 18187932733636060707", "563151 97 18411127035913053431", "59682541 35 18188223039714053633", "59682541 52 16701749242107726140", "5969126 39 18199741626453336839", "6327066 14 18338230463036793077", "636775 72 18196367246705780752", "7226269 152 18201721747171359409", "77188 2 17258780317498710590", "7808743 9 18410288116681711771", "9981440 41 18333740121625734715" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48193, 10, -2 }, { 1995, 10, -2 }, { 314, 10, -2 }, { 76, 10, -2 }, { 1865, 10, -2 }, { 4, 10, -2 }, { 1, 10, -2 }, { -1674, 10, -2 }, { -249, 10, -2 }, { -314, 10, -2 }, { 22, 10, -2 }, { -21, 10, -2 }, { -12, 10, -2 }, { 36, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1050437, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 262, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 9, 12, 5, 4, 6, 19, 10, 17, 11, 15, 7, 23, 3, 18, 16, 2, 13, 8, 14, 22, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 0.12", "11 -0.15", "12 -0.14", "13 -0.15", "14 0.53", "15 0.63", "16 -0.15", "17 -0.15", "18 -0.05", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.11", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.63", "40 0.15", "5 0.14", "6 -0.14", "7 0.14", "8 0.18", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "5 1 18 22 23 24 rings", "6 12 16 17 19 20 21 rings", "6 3 4 8 10 14 15 rings", "6 6 8 9 10 11 13 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }