PC-Compounds ::= { { id { id cid 21289748 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 3, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 11, 11, 22, 22, 6, 7, 10, 11, 8, 23, 24, 9, 25, 26, 13, 14, 27, 15, 16, 28, 12, 29, 30, 17, 31, 32, 18, 33, 34, 19, 35, 36, 20, 37, 38, 21, 39, 40, 22, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 7893, 10, -4 }, { -656, 10, -4 }, { 59451, 10, -4 }, { 49894, 10, -4 }, { -888, 10, -4 }, { -12422, 10, -4 }, { -396, 10, -3 }, { -17054, 10, -4 }, { -15703, 10, -4 }, { 11993, 10, -4 }, { 2468, 10, -4 }, { 24838, 10, -4 }, { -2731, 10, -3 }, { -22251, 10, -4 }, { -16548, 10, -4 }, { -14949, 10, -4 }, { 36676, 10, -4 }, { -40148, 10, -4 }, { -26728, 10, -4 }, { -18191, 10, -4 }, { -26341, 10, -4 }, { 49935, 10, -4 }, { -21058, 10, -4 }, { -9634, 10, -4 }, { 4812, 10, -4 }, { -365, 10, -3 }, { -8414, 10, -4 }, { -2501, 10, -3 }, { 13822, 10, -4 }, { 10273, 10, -4 }, { 27482, 10, -4 }, { 23381, 10, -4 }, { -22681, 10, -4 }, { -29813, 10, -4 }, { -30227, 10, -4 }, { -14147, 10, -4 }, { -25183, 10, -4 }, { -7663, 10, -4 }, { -5753, 10, -4 }, { -15903, 10, -4 }, { 3417, 10, -3 }, { 38445, 10, -4 }, { -45138, 10, -4 }, { -38387, 10, -4 }, { -47128, 10, -4 }, { -1899, 10, -3 }, { -35911, 10, -4 }, { -28788, 10, -4 }, { -26394, 10, -4 }, { -20492, 10, -4 }, { -9047, 10, -4 }, { -26021, 10, -4 }, { -25596, 10, -4 }, { -36069, 10, -4 } }, y { { 19353, 10, -4 }, { 363, 10, -3 }, { -12547, 10, -4 }, { 8118, 10, -4 }, { -93, 10, -3 }, { -10537, 10, -4 }, { 7646, 10, -4 }, { -21775, 10, -4 }, { 17885, 10, -4 }, { -9643, 10, -4 }, { 823, 10, -3 }, { -1883, 10, -4 }, { -30732, 10, -4 }, { -16803, 10, -4 }, { 25308, 10, -4 }, { 27588, 10, -4 }, { -11224, 10, -4 }, { -23541, 10, -4 }, { -27667, 10, -4 }, { 1632, 10, -3 }, { 37696, 10, -4 }, { -4495, 10, -4 }, { -4227, 10, -4 }, { -15554, 10, -4 }, { 14096, 10, -4 }, { 1688, 10, -4 }, { -28237, 10, -4 }, { 12183, 10, -4 }, { -1554, 10, -3 }, { -16832, 10, -4 }, { 4927, 10, -4 }, { 4179, 10, -4 }, { -34817, 10, -4 }, { -39419, 10, -4 }, { -9422, 10, -4 }, { -12233, 10, -4 }, { 32049, 10, -4 }, { 31596, 10, -4 }, { 33484, 10, -4 }, { 22135, 10, -4 }, { -18164, 10, -4 }, { -17267, 10, -4 }, { -19091, 10, -4 }, { -15731, 10, -4 }, { -30701, 10, -4 }, { -35316, 10, -4 }, { -32521, 10, -4 }, { -23345, 10, -4 }, { 922, 10, -3 }, { 22405, 10, -4 }, { 10771, 10, -4 }, { 43191, 10, -4 }, { 4508, 10, -3 }, { 32726, 10, -4 } }, z { { -1586, 10, -3 }, { -29886, 10, -4 }, { 7359, 10, -4 }, { 5566, 10, -4 }, { -6174, 10, -4 }, { -10496, 10, -4 }, { 649, 10, -3 }, { -785, 10, -4 }, { 6158, 10, -4 }, { -4346, 10, -4 }, { -18529, 10, -4 }, { -931, 10, -4 }, { -8188, 10, -4 }, { 12857, 10, -4 }, { 19762, 10, -4 }, { -5797, 10, -4 }, { 1538, 10, -4 }, { -121, 10, -2 }, { 22536, 10, -4 }, { 31948, 10, -4 }, { -6355, 10, -4 }, { 5231, 10, -4 }, { -12938, 10, -4 }, { -19865, 10, -4 }, { 8066, 10, -4 }, { 15517, 10, -4 }, { 1217, 10, -4 }, { 5076, 10, -4 }, { -13431, 10, -4 }, { 3755, 10, -4 }, { -9081, 10, -4 }, { 8062, 10, -4 }, { -17261, 10, -4 }, { -1995, 10, -4 }, { 11633, 10, -4 }, { 18344, 10, -4 }, { 19655, 10, -4 }, { 21112, 10, -4 }, { -5367, 10, -4 }, { -15187, 10, -4 }, { 9661, 10, -4 }, { -7448, 10, -4 }, { -3448, 10, -4 }, { -19544, 10, -4 }, { -16575, 10, -4 }, { 23735, 10, -4 }, { 19108, 10, -4 }, { 32386, 10, -4 }, { 30542, 10, -4 }, { 40758, 10, -4 }, { 34208, 10, -4 }, { -15825, 10, -4 }, { 1682, 10, -4 }, { -5652, 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 "0144DB1400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 642438, 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 { 5086, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12156800 1 17978188809052501489", "12160290 23 18196963026860762773", "12633257 1 17202504323170297834", "12788726 201 18263344958977294467", "13004483 165 18339912835342653830", "13134695 92 18048594021576208831", "133893 2 16879656974880399828", "13544653 18 18263359364366215646", "14142880 1 18261945250620517582", "14787075 74 17915722220478890989", "17980427 23 16485860297139822947", "17980427 26 16622672189370286121", "20600515 1 17416415466053904207", "23419403 2 17981575433251132253", "23526113 38 17682382995301563171", "3380486 77 18126012800009664343", "59755656 520 18119517744179102638", "81228 2 18269295528860154951", "9981440 41 16843873158437767166" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 765, 10, -2 }, { 412, 10, -2 }, { 245, 10, -2 }, { 1609, 10, -2 }, { 154, 10, -2 }, { 7, 10, -1 }, { -433, 10, -2 }, { 245, 10, -2 }, { -599, 10, -2 }, { 27, 10, -2 }, { -188, 10, -2 }, { 72, 10, -2 }, { -65, 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 { 816884, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 263, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 24, 11, 25, 9, 19, 18, 12, 7, 3, 23, 22, 5, 21, 20, 14, 8, 16, 2, 6, 10, 13, 15, 4, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.9", "11 0.91", "17 -0.11", "2 -0.9", "22 0.91", "3 -0.9", "4 -0.9", "5 -0.11" } }, { 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 { 13, 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 { "10", "1 1 acceptor", "1 18 hydrophobe", "1 19 hydrophobe", "1 2 acceptor", "1 20 hydrophobe", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 1 2 11 anion", "3 3 4 22 anion" } } }, count { heavy-atom 22, 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 1 } } }