PC-Compounds ::= { { id { id cid 56932089 }, 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 }, element { s, s, o, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 5, 6, 9, 26, 26, 29, 17, 20, 10, 11, 14, 12, 13, 15, 16, 43, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 16, 17, 19, 38, 39, 20, 18, 21, 22, 40, 41, 42, 21, 23, 24, 44, 25, 45, 25, 46, 47, 27, 28, 48, 29, 49, 50 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -6973, 10, -4 }, { -31517, 10, -4 }, { 21749, 10, -4 }, { 21932, 10, -4 }, { -295, 10, -3 }, { -345, 10, -3 }, { -2137, 10, -4 }, { -28773, 10, -4 }, { -2383, 10, -4 }, { -6581, 10, -4 }, { -9324, 10, -4 }, { -21722, 10, -4 }, { -24405, 10, -4 }, { 9008, 10, -4 }, { -43246, 10, -4 }, { 9667, 10, -4 }, { 21725, 10, -4 }, { 34362, 10, -4 }, { -47998, 10, -4 }, { 22021, 10, -4 }, { 34522, 10, -4 }, { 46326, 10, -4 }, { 46582, 10, -4 }, { 58338, 10, -4 }, { 58465, 10, -4 }, { -2458, 10, -3 }, { -34099, 10, -4 }, { -4726, 10, -3 }, { -473, 10, -2 }, { -166, 10, -3 }, { -3891, 10, -4 }, { -6855, 10, -4 }, { -626, 10, -3 }, { -24186, 10, -4 }, { -24409, 10, -4 }, { -29489, 10, -4 }, { -27123, 10, -4 }, { -46398, 10, -4 }, { -48256, 10, -4 }, { -43865, 10, -4 }, { -45568, 10, -4 }, { -58912, 10, -4 }, { -10013, 10, -4 }, { 46512, 10, -4 }, { 46924, 10, -4 }, { 67601, 10, -4 }, { 67825, 10, -4 }, { -31764, 10, -4 }, { -5624, 10, -3 }, { -55842, 10, -4 } }, y { { 2364, 10, -3 }, { 27864, 10, -4 }, { -2794, 10, -3 }, { 25174, 10, -4 }, { 19502, 10, -4 }, { 36821, 10, -4 }, { -16163, 10, -4 }, { -26294, 10, -4 }, { 11911, 10, -4 }, { -24459, 10, -4 }, { -18356, 10, -4 }, { -2319, 10, -3 }, { -17218, 10, -4 }, { -8325, 10, -4 }, { -25407, 10, -4 }, { 4973, 10, -4 }, { -15748, 10, -4 }, { -814, 10, -3 }, { -35176, 10, -4 }, { 13015, 10, -4 }, { 5716, 10, -4 }, { -14964, 10, -4 }, { 12763, 10, -4 }, { -7921, 10, -4 }, { 5917, 10, -4 }, { 22218, 10, -4 }, { 17441, 10, -4 }, { 18428, 10, -4 }, { 23921, 10, -4 }, { -21441, 10, -4 }, { -34928, 10, -4 }, { -28354, 10, -4 }, { -11237, 10, -4 }, { -13061, 10, -4 }, { -30166, 10, -4 }, { -19807, 10, -4 }, { -6872, 10, -4 }, { -15243, 10, -4 }, { -27988, 10, -4 }, { -45201, 10, -4 }, { -31852, 10, -4 }, { -36044, 10, -4 }, { 5851, 10, -4 }, { -25753, 10, -4 }, { 23556, 10, -4 }, { -13238, 10, -4 }, { 1138, 10, -3 }, { 13406, 10, -4 }, { 15254, 10, -4 }, { 25801, 10, -4 } }, z { { 4188, 10, -4 }, { -11289, 10, -4 }, { 11, 10, -2 }, { -5117, 10, -4 }, { 17499, 10, -4 }, { -742, 10, -4 }, { -3734, 10, -4 }, { -3261, 10, -4 }, { -7066, 10, -4 }, { 7458, 10, -4 }, { -16279, 10, -4 }, { 9259, 10, -4 }, { -13968, 10, -4 }, { -3006, 10, -4 }, { -1361, 10, -4 }, { -45, 10, -2 }, { -313, 10, -4 }, { 634, 10, -4 }, { 926, 10, -3 }, { -3652, 10, -4 }, { -97, 10, -3 }, { 3183, 10, -4 }, { -38, 10, -4 }, { 411, 10, -3 }, { 2502, 10, -4 }, { 3313, 10, -4 }, { 1205, 10, -3 }, { 6685, 10, -4 }, { -5946, 10, -4 }, { 16789, 10, -4 }, { 5562, 10, -4 }, { -2008, 10, -3 }, { -24038, 10, -4 }, { 12702, 10, -4 }, { 17253, 10, -4 }, { -23335, 10, -4 }, { -11568, 10, -4 }, { 131, 10, -3 }, { -10773, 10, -4 }, { 7705, 10, -4 }, { 19398, 10, -4 }, { 8796, 10, -4 }, { -10251, 10, -4 }, { 4479, 10, -4 }, { -1255, 10, -4 }, { 6088, 10, -4 }, { 3228, 10, -4 }, { 21818, 10, -4 }, { 11824, 10, -4 }, { -12296, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0364B6F900000001" }, { 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 { 75143, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55867, 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 { "104564 63 18341334503866461438", "10688039 33 18116716412243386135", "1100329 8 18411136918173481816", "11513181 2 18059855004835539687", "11756154 67 17905894674282041142", "12422481 6 18126876913460031163", "12788726 201 18267600180846052908", "13140716 1 18412543236669166600", "13583140 156 17313667040482469313", "14765038 42 18129675080173992721", "14787075 74 17987225643044033768", "14790565 3 18119820359518295604", "14866123 147 18263638481363903866", "15042514 8 18411420600615410252", "17138139 8 17841674553724046837", "17492 54 18196914618727825869", "18603816 31 16153710869740525114", "20197701 30 18265328400391079092", "20587220 17 16980434607833288481", "21033648 29 17703211988780040170", "21041028 32 18266740362526636023", "21133410 90 17274541035894663489", "21236236 1 18412260653258136022", "21641784 216 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{ -26, 10, -2 }, { -93, 10, -2 }, { 3, 10, -2 }, { 14, 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 { 1202199, 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 { 3163, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 15, 48, 29, 39, 31, 28, 49, 42, 30, 43, 26, 27, 33, 7, 46, 36, 3, 23, 13, 38, 2, 12, 47, 17, 32, 11, 44, 34, 45, 22, 4, 8, 10, 20, 21, 6, 40, 19, 14, 25, 5, 9, 37, 24, 18, 16, 41, 35 } } } } }, 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 { "36", "1 1.5", "10 0.37", "11 0.37", "12 0.27", "13 0.27", "14 0.11", "15 0.27", "16 0.21", "17 0.47", "18 0.09", "2 -0.08", "20 0.47", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.02", "27 -0.15", "28 -0.15", "29 -0.11", "3 -0.57", "4 -0.57", "43 0.42", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "6 -0.65", "7 -0.84", "8 -0.81", "9 -0.75" } }, { 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 { 62, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 cation", "1 9 donor", "5 2 26 27 28 29 rings", "6 14 16 17 18 20 21 rings", "6 18 21 22 23 24 25 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 29, 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 } } }