PC-Compounds ::= { { id { id cid 68119063 }, 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 }, element { s, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 10, 13, 14, 17, 21, 18, 37, 17, 18, 19, 10, 12, 14, 11, 19, 36, 11, 28, 14, 17, 13, 18, 29, 15, 16, 30, 31, 32, 33, 34, 35, 20, 22, 38, 39, 40, 41, 42, 23, 24, 25, 43, 26, 44, 27, 45, 27, 46, 47 }, order { single, single, double, single, single, single, single, double, double, 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 8, bottom 11, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 14, bottom 10, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 18, bottom 13, below 29, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -26702, 10, -4 }, { -11285, 10, -4 }, { 7093, 10, -4 }, { -5408, 10, -3 }, { -3622, 10, -4 }, { -42655, 10, -4 }, { 17738, 10, -4 }, { -23301, 10, -4 }, { 7703, 10, -4 }, { -16663, 10, -4 }, { -4259, 10, -4 }, { -36936, 10, -4 }, { -42064, 10, -4 }, { -1266, 10, -3 }, { -48149, 10, -4 }, { -51965, 10, -4 }, { -394, 10, -4 }, { -44606, 10, -4 }, { 17824, 10, -4 }, { 29007, 10, -4 }, { 11204, 10, -4 }, { 42394, 10, -4 }, { 50804, 10, -4 }, { 46385, 10, -4 }, { 63205, 10, -4 }, { 58786, 10, -4 }, { 67196, 10, -4 }, { -15733, 10, -4 }, { -36543, 10, -4 }, { -5749, 10, -3 }, { -41423, 10, -4 }, { -50601, 10, -4 }, { -4771, 10, -3 }, { -61004, 10, -4 }, { -55091, 10, -4 }, { 8777, 10, -4 }, { -59228, 10, -4 }, { 29468, 10, -4 }, { 26723, 10, -4 }, { 17037, 10, -4 }, { 2457, 10, -4 }, { 17515, 10, -4 }, { 47802, 10, -4 }, { 39907, 10, -4 }, { 69751, 10, -4 }, { 6189, 10, -3 }, { 7685, 10, -3 } }, y { { 18914, 10, -4 }, { -13704, 10, -4 }, { 23477, 10, -4 }, { -17681, 10, -4 }, { 15417, 10, -4 }, { -24055, 10, -4 }, { -10379, 10, -4 }, { -5965, 10, -4 }, { -3577, 10, -4 }, { 3773, 10, -4 }, { 2338, 10, -4 }, { -3478, 10, -4 }, { 8776, 10, -4 }, { -7682, 10, -4 }, { 5461, 10, -4 }, { 16979, 10, -4 }, { 14279, 10, -4 }, { -16132, 10, -4 }, { -9517, 10, -4 }, { -14869, 10, -4 }, { 34978, 10, -4 }, { -8652, 10, -4 }, { -14426, 10, -4 }, { 2881, 10, -4 }, { -8667, 10, -4 }, { 8641, 10, -4 }, { 2867, 10, -4 }, { 229, 10, -4 }, { -1411, 10, -4 }, { -162, 10, -4 }, { -561, 10, -4 }, { 14566, 10, -4 }, { 19986, 10, -4 }, { 11148, 10, -4 }, { 26069, 10, -4 }, { -3275, 10, -4 }, { -25937, 10, -4 }, { -25719, 10, -4 }, { -13623, 10, -4 }, { 41425, 10, -4 }, { 40536, 10, -4 }, { 3196, 10, -3 }, { -23401, 10, -4 }, { 7482, 10, -4 }, { -13159, 10, -4 }, { 17625, 10, -4 }, { 7353, 10, -4 } }, z { { 8146, 10, -4 }, { -17141, 10, -4 }, { -744, 10, -4 }, { -9991, 10, -4 }, { -19398, 10, -4 }, { 8675, 10, -4 }, { -12316, 10, -4 }, { 1641, 10, -4 }, { 7469, 10, -4 }, { 10358, 10, -4 }, { 1432, 10, -4 }, { -2582, 10, -4 }, { 5286, 10, -4 }, { -6735, 10, -4 }, { 1898, 10, -3 }, { -3002, 10, -4 }, { -7576, 10, -4 }, { -422, 10, -4 }, { -62, 10, -4 }, { 8665, 10, -4 }, { -8218, 10, -4 }, { 5682, 10, -4 }, { -3831, 10, -4 }, { 12436, 10, -4 }, { -6591, 10, -4 }, { 9676, 10, -4 }, { 163, 10, -4 }, { 20668, 10, -4 }, { -13366, 10, -4 }, { 17857, 10, -4 }, { 25188, 10, -4 }, { 24581, 10, -4 }, { -12647, 10, -4 }, { -5105, 10, -4 }, { 2267, 10, -4 }, { 17578, 10, -4 }, { -8746, 10, -4 }, { 7073, 10, -4 }, { 1932, 10, -3 }, { -159, 10, -3 }, { -11725, 10, -4 }, { -1663, 10, -3 }, { -9172, 10, -4 }, { 1985, 10, -3 }, { -14002, 10, -4 }, { 14929, 10, -4 }, { -1987, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040F6A1700000001" }, { 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 { 711093, 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 { 50805, 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 { "10366900 7 17894352168631944688", "11045977 3 18202560683365142306", "12236239 1 18413388731167149746", "12516196 113 18334013886908567624", "12596602 18 17846500356959247946", "13140716 1 18342185483771398601", "13782708 43 17775291517590586126", "14787075 74 17894914031768859144", "14840074 17 18412827975894583236", "14955137 171 18272375299594797840", "15183329 4 11167943546086031178", "15849732 13 18272084989928303981", "15927050 60 17617665796988922116", "17349148 13 16443354139455531086", "17844677 252 17917714612783531282", "17980427 23 18202005426120413941", "1813 80 18113333124638849348", "18222031 100 18335414686439881298", "19784866 170 18343022151357694830", "200 152 16370728110532488530", "20567600 75 16845579681924871996", "21033648 29 17631999897408082395", "23402539 116 18335419049799846690", "23557571 272 18338802191739635556", "23559900 14 18341323466117320985", "23622692 118 18269270322103276839", "24771293 8 18337106873965202464", "249057 3 18333728027598552941", "25147074 1 18270691977832158545", "34797466 226 17346884442293552432", "3633792 109 18337656608266610015", "67856867 119 18340486793782687817" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51432, 10, -2 }, { 1477, 10, -2 }, { 251, 10, -2 }, { 136, 10, -2 }, { 1342, 10, -2 }, { 133, 10, -2 }, { -5, 10, -2 }, { -309, 10, -2 }, { 244, 10, -2 }, { -139, 10, -2 }, { -59, 10, -2 }, { -44, 10, -2 }, { 13, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1082788, 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 { 2918, 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, 6, 15, 23, 17, 31, 47, 43, 42, 41, 46, 18, 38, 32, 14, 28, 13, 7, 24, 44, 37, 45, 25, 35, 39, 30, 20, 22, 36, 3, 4, 26, 9, 34, 5, 12, 8, 2, 40, 16, 29, 19, 10, 21, 11, 33, 27 } } } } }, 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 { "32", "1 -0.45", "10 0.44", "11 0.33", "12 0.36", "13 0.23", "14 0.58", "17 0.67", "18 0.66", "19 0.57", "2 -0.57", "20 0.2", "21 0.28", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.43", "36 0.37", "37 0.5", "4 -0.65", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.57", "7 -0.57", "8 -0.59", "9 -0.65" } }, { 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 { 78, 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 { "10", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 13 15 16 hydrophobe", "3 4 6 18 anion", "6 22 23 24 25 26 27 rings", "7 1 8 10 11 12 13 14 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }