PC-Compounds ::= { { id { id cid 60258780 }, 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 }, element { s, o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 26, 27 }, aid2 { 2, 3, 5, 8, 17, 10, 28, 17, 19, 37, 24, 27, 11, 12, 13, 14, 17, 15, 16, 13, 29, 14, 30, 31, 32, 20, 33, 21, 34, 20, 21, 23, 22, 24, 35, 36, 25, 26, 38, 39, 40, 41, 27, 42, 43, 44, 45, 46 }, order { double, double, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 35575, 10, -4 }, { 38307, 10, -4 }, { 37521, 10, -4 }, { -24656, 10, -4 }, { 44785, 10, -4 }, { -2894, 10, -3 }, { -62654, 10, -4 }, { 19129, 10, -4 }, { -7168, 10, -4 }, { 41457, 10, -4 }, { 12137, 10, -4 }, { 12973, 10, -4 }, { -1011, 10, -4 }, { -175, 10, -4 }, { 37506, 10, -4 }, { 42175, 10, -4 }, { -20878, 10, -4 }, { 3499, 10, -3 }, { -426, 10, -2 }, { 34273, 10, -4 }, { 38942, 10, -4 }, { -49376, 10, -4 }, { 31522, 10, -4 }, { -49628, 10, -4 }, { -62783, 10, -4 }, { -42516, 10, -4 }, { -68908, 10, -4 }, { 47477, 10, -4 }, { 16697, 10, -4 }, { 18243, 10, -4 }, { -5895, 10, -4 }, { -4791, 10, -4 }, { 36886, 10, -4 }, { 4549, 10, -3 }, { 31182, 10, -4 }, { 39578, 10, -4 }, { -2485, 10, -3 }, { 20868, 10, -4 }, { 33751, 10, -4 }, { 37313, 10, -4 }, { -45443, 10, -4 }, { -68411, 10, -4 }, { -34065, 10, -4 }, { -38964, 10, -4 }, { -49256, 10, -4 }, { -79352, 10, -4 } }, y { { 20688, 10, -4 }, { 34368, 10, -4 }, { 17161, 10, -4 }, { 10079, 10, -4 }, { 10062, 10, -4 }, { 2549, 10, -4 }, { -3389, 10, -4 }, { 16906, 10, -4 }, { 10909, 10, -4 }, { -3928, 10, -4 }, { 6974, 10, -4 }, { 2384, 10, -3 }, { 3977, 10, -4 }, { 20841, 10, -4 }, { -10275, 10, -4 }, { -1115, 10, -3 }, { 779, 10, -3 }, { -31065, 10, -4 }, { -1159, 10, -4 }, { -23843, 10, -4 }, { -24716, 10, -4 }, { -5978, 10, -4 }, { -45567, 10, -4 }, { -64, 10, -4 }, { -9504, 10, -4 }, { -747, 10, -3 }, { -8035, 10, -4 }, { 13742, 10, -4 }, { 1447, 10, -4 }, { 3157, 10, -3 }, { -4091, 10, -4 }, { 26391, 10, -4 }, { -4742, 10, -4 }, { -6532, 10, -4 }, { -28669, 10, -4 }, { -30245, 10, -4 }, { 1697, 10, -4 }, { -46858, 10, -4 }, { -50269, 10, -4 }, { -50933, 10, -4 }, { 3482, 10, -4 }, { -13301, 10, -4 }, { -14387, 10, -4 }, { 2239, 10, -4 }, { -11496, 10, -4 }, { -10644, 10, -4 } }, z { { 6852, 10, -4 }, { 2611, 10, -4 }, { 20862, 10, -4 }, { -2007, 10, -3 }, { -3104, 10, -4 }, { 1738, 10, -4 }, { -12159, 10, -4 }, { 2373, 10, -4 }, { -4752, 10, -4 }, { -2959, 10, -4 }, { 9232, 10, -4 }, { -8048, 10, -4 }, { 5669, 10, -4 }, { -1161, 10, -3 }, { -14735, 10, -4 }, { 8954, 10, -4 }, { -8464, 10, -4 }, { -2685, 10, -4 }, { 1157, 10, -4 }, { -14598, 10, -4 }, { 909, 10, -3 }, { 12303, 10, -4 }, { -2532, 10, -4 }, { -10733, 10, -4 }, { 1123, 10, -3 }, { 25487, 10, -4 }, { -111, 10, -3 }, { -12323, 10, -4 }, { 17392, 10, -4 }, { -13568, 10, -4 }, { 11052, 10, -4 }, { -19736, 10, -4 }, { -24069, 10, -4 }, { 182, 10, -2 }, { -23832, 10, -4 }, { 18425, 10, -4 }, { 10983, 10, -4 }, { -382, 10, -4 }, { -1217, 10, -3 }, { 5061, 10, -4 }, { -20034, 10, -4 }, { 19689, 10, -4 }, { 24673, 10, -4 }, { 29097, 10, -4 }, { 33131, 10, -4 }, { -2473, 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 "039779DC00000001" }, { 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 { 774602, 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 { 45691, 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 { "10951579 204 17532081701763531701", "114674 6 18407760322539104674", "11595378 159 16056605313614910451", "12107183 9 17912939279297503817", "12596602 18 16773513360386941011", "12730499 353 18336829792460090432", "13150687 139 17970934335129517572", "13533116 47 18202848764101637931", "1361 87 17897185562251748699", "13914758 101 18131350762286700529", "13955234 65 18271519892491500952", "13965767 371 11095009590089863402", "14863182 85 18336266855481365572", "15183329 4 15140962851179341271", "15664445 248 17168153364153313636", "15799311 1 18342184409586566895", "17492 89 18048877390918807470", "17844677 252 18411702071656122545", "17859628 70 18412544289173069758", "17909252 39 18334577906366985112", "19301679 30 18411141334064325121", "1979834 28 18337385041268111960", "20554085 129 14907905934481896271", "20775530 9 17983571906371673118", "21033650 10 16009873810028847461", "21285901 2 17894907417155421628", "21421861 104 17703798002665330676", "21623969 137 18409446994518308558", "22182313 1 18187631493029689749", "22224240 67 18200584934675959024", "2303208 19 17894636967939806939", "23559900 14 17603591819760220367", "23569914 152 17400043437706135103", "239999 70 17822007657445926880", "3089732 80 18260272932221822795", "314194 84 18412262835333741479", "3178227 256 18339917212990612080", "3421961 26 18411418388844116996", "345986 75 17703228403875487442", "34797466 226 17022910077157480005", "3633792 109 18341606011437238703", "394071 54 18271535268109988146", "404807 78 17678479625986357410", "4340502 62 17917138520520587672", "46194498 28 17894632569608778116", "5309563 4 18196373611388091478", "5326457 24 18200588224404668911", "57359948 33 17676483930201955581", "6700243 42 16805888368877737759", "7918774 8 17822305573841770131", "86090 222 18187093861892998691", "8988823 20 18342739623976573740" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52695, 10, -2 }, { 1518, 10, -2 }, { 371, 10, -2 }, { 171, 10, -2 }, { 2425, 10, -2 }, { 233, 10, -2 }, { 38, 10, -2 }, { 707, 10, -2 }, { 147, 10, -2 }, { -787, 10, -2 }, { -26, 10, -2 }, { 92, 10, -2 }, { 2, 10, -2 }, { 193, 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 { 1125766, 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 { 2926, 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, 20, 59, 56, 67, 25, 48, 51, 77, 64, 62, 47, 57, 66, 45, 65, 50, 12, 63, 46, 49, 58, 4, 28, 5, 52, 61, 44, 68, 55, 8, 53, 36, 60, 43, 42, 10, 54, 7, 33, 26, 24, 37, 41, 74, 34, 40, 6, 72, 3, 15, 76, 11, 71, 22, 73, 2, 14, 31, 69, 35, 39, 27, 38, 19, 13, 23, 30, 16, 9, 29, 70, 18, 21, 32, 75, 17 } } } } }, 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 { "40", "1 1.45", "10 0.2", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.54", "18 -0.14", "19 0.12", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.14", "23 0.14", "24 0.16", "25 -0.15", "26 0.14", "27 0.16", "28 0.42", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "4 -0.57", "41 0.15", "42 0.15", "46 0.15", "5 -0.76", "6 -0.55", "7 -0.62", "8 -0.01", "9 0.09" } }, { 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 { 6, 10, 0 } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 10 15 16 18 20 21 rings", "6 7 19 22 24 25 27 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 27, 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 } } }