PC-Compounds ::= { { id { id cid 61038903 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 20 }, aid2 { 18, 20, 10, 14, 41, 21, 7, 8, 10, 16, 21, 38, 11, 12, 22, 9, 23, 24, 14, 25, 26, 13, 27, 28, 29, 30, 31, 32, 15, 17, 33, 34, 16, 35, 18, 19, 36, 19, 37, 21, 39, 40 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, 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 }, conformers { { x { { 40003, 10, -4 }, { -21755, 10, -4 }, { -7835, 10, -4 }, { 48463, 10, -4 }, { -26779, 10, -4 }, { 27652, 10, -4 }, { -40927, 10, -4 }, { -22145, 10, -4 }, { -1714, 10, -3 }, { -18191, 10, -4 }, { -48162, 10, -4 }, { -42479, 10, -4 }, { -4189, 10, -4 }, { -12457, 10, -4 }, { 5128, 10, -4 }, { 18609, 10, -4 }, { -65, 10, -4 }, { 22797, 10, -4 }, { 13394, 10, -4 }, { 45261, 10, -4 }, { 40818, 10, -4 }, { -45518, 10, -4 }, { -30286, 10, -4 }, { -14144, 10, -4 }, { -25118, 10, -4 }, { -9029, 10, -4 }, { -58948, 10, -4 }, { -46559, 10, -4 }, { -44899, 10, -4 }, { -53003, 10, -4 }, { -36794, 10, -4 }, { -39111, 10, -4 }, { -423, 10, -3 }, { -20661, 10, -4 }, { 189, 10, -3 }, { -7227, 10, -4 }, { 16419, 10, -4 }, { 24186, 10, -4 }, { 41253, 10, -4 }, { 56186, 10, -4 }, { -4906, 10, -4 } }, y { { -1196, 10, -3 }, { -20801, 10, -4 }, { 43209, 10, -4 }, { 10224, 10, -4 }, { -1609, 10, -4 }, { 2545, 10, -4 }, { -1077, 10, -4 }, { 8951, 10, -4 }, { 21179, 10, -4 }, { -11669, 10, -4 }, { -13574, 10, -4 }, { 698, 10, -4 }, { -11439, 10, -4 }, { 32349, 10, -4 }, { -4602, 10, -4 }, { -4281, 10, -4 }, { -18121, 10, -4 }, { -11091, 10, -4 }, { -18027, 10, -4 }, { 3711, 10, -4 }, { 5385, 10, -4 }, { 7619, 10, -4 }, { 11706, 10, -4 }, { 52, 10, -2 }, { 25073, 10, -4 }, { 18589, 10, -4 }, { -12608, 10, -4 }, { -15066, 10, -4 }, { -22661, 10, -4 }, { 2351, 10, -4 }, { 9368, 10, -4 }, { -8017, 10, -4 }, { 28933, 10, -4 }, { 35871, 10, -4 }, { 471, 10, -4 }, { -23538, 10, -4 }, { -23484, 10, -4 }, { 5451, 10, -4 }, { 12014, 10, -4 }, { 4194, 10, -4 }, { 50163, 10, -4 } }, z { { -12216, 10, -4 }, { 11171, 10, -4 }, { -3837, 10, -4 }, { 17525, 10, -4 }, { -119, 10, -3 }, { 12072, 10, -4 }, { 2429, 10, -4 }, { -10083, 10, -4 }, { -2509, 10, -4 }, { 3606, 10, -4 }, { -2431, 10, -4 }, { 17476, 10, -4 }, { -321, 10, -4 }, { -11758, 10, -4 }, { 7481, 10, -4 }, { 3707, 10, -4 }, { -1182, 10, -3 }, { -7783, 10, -4 }, { -15505, 10, -4 }, { -5157, 10, -4 }, { 9143, 10, -4 }, { -243, 10, -3 }, { -16898, 10, -4 }, { -16531, 10, -4 }, { 3948, 10, -4 }, { 436, 10, -3 }, { -769, 10, -4 }, { -13166, 10, -4 }, { 271, 10, -3 }, { 20036, 10, -4 }, { 21013, 10, -4 }, { 23166, 10, -4 }, { -18119, 10, -4 }, { -1809, 10, -3 }, { 16549, 10, -4 }, { -17946, 10, -4 }, { -24414, 10, -4 }, { 21177, 10, -4 }, { -11067, 10, -4 }, { -5567, 10, -4 }, { -997, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03A3613700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 562314, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40614, 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 { "10006869 2 17829611657189997265", "10498660 4 18262795151597405565", "10670039 82 18262249841681317940", "11132069 177 18411139138897926943", "11221954 11 18052808153071275420", "11595378 159 17822296725766230008", "12236239 1 16298105405993494698", "12403259 226 18271243820425159038", "12403259 415 18272932683534204692", "12596602 18 16732994154017571956", "12670546 56 18260538996771349658", "12788726 201 18113343007079002992", "14787075 74 17676770993094446339", "15961568 22 18335705013608674052", "167882 2 17830166163005580181", "17357779 13 18340474617565981437", "17876694 64 17313395499622651181", "18186145 218 17561078082187054510", "20344682 1 18272930548719382279", "20510252 161 18261957336700790285", "20600515 1 17967544488502523047", "20645477 56 18130215060694477530", "20645477 70 17346325877839552214", "22182313 1 18201715099368729572", "22182937 141 18053667971064300593", "23114952 82 17843976853145883134", "23402539 116 18408881837268383855", "23557571 272 18335431127184352599", "23559900 14 18262246521149721942", "3187 122 18259982647993063589", "3524813 1 18201712968637955888", "5104073 3 18130796637547412203", "621550 34 18272935985937002071", "6287921 2 18201736032237970853", "633830 44 16845293830550598782", "6913067 236 18200576069040351759", "69474 34 18334577992720225913", "7399639 24 18273207586688804126", "7808743 9 17900555471101743668", "81228 2 18044956592503994325" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40845, 10, -2 }, { 915, 10, -2 }, { 3, 10, 0 }, { 15, 10, -1 }, { 227, 10, -2 }, { 396, 10, -2 }, { 24, 10, -2 }, { -64, 10, -2 }, { 244, 10, -2 }, { -166, 10, -2 }, { -124, 10, -2 }, { 56, 10, -2 }, { 4, 10, -2 }, { 167, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 834089, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2375, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 59, 34, 45, 36, 24, 60, 55, 37, 44, 9, 5, 53, 38, 51, 23, 43, 42, 58, 61, 26, 8, 30, 46, 57, 54, 19, 4, 14, 32, 49, 12, 29, 15, 6, 20, 33, 13, 7, 50, 10, 40, 28, 35, 39, 21, 2, 22, 31, 16, 27, 3, 47, 56, 52, 11, 41, 62, 17, 48, 25, 63, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "23", "1 -0.33", "10 0.54", "13 0.09", "14 0.28", "15 -0.15", "16 0.12", "17 -0.15", "18 0.1", "19 -0.15", "2 -0.57", "20 0.29", "21 0.57", "3 -0.68", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "4 -0.57", "41 0.4", "5 -0.66", "6 -0.55", "7 0.3", "8 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 donor", "3 7 11 12 hydrophobe", "6 1 6 16 18 20 21 rings", "6 13 15 16 17 18 19 rings" } } }, count { heavy-atom 21, 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 3 } } }