PC-Compounds ::= { { id { id cid 73604003 }, 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, 55, 56, 57 }, element { o, o, o, o, o, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 11, 51, 14, 52, 15, 26, 19, 26, 8, 9, 13, 18, 9, 11, 14, 19, 10, 12, 28, 20, 29, 15, 23, 24, 12, 30, 31, 32, 17, 33, 34, 16, 35, 17, 36, 21, 22, 37, 38, 39, 40, 41, 42, 21, 22, 43, 25, 44, 45, 46, 47, 48, 49, 50, 53, 54, 27, 55, 56, 57 }, order { single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 8, top 13, bottom 9, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 9, top 11, bottom 14, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 10, bottom 12, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 7, bottom 20, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 7, bottom 12, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 7, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 17, bottom 10, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 14, top 22, bottom 21, below 37, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 21517, 10, -4 }, { 38451, 10, -4 }, { -36083, 10, -4 }, { 27193, 10, -4 }, { -57179, 10, -4 }, { -3997, 10, -4 }, { 19371, 10, -4 }, { -10033, 10, -4 }, { 9072, 10, -4 }, { -24597, 10, -4 }, { 12517, 10, -4 }, { 152, 10, -4 }, { -14478, 10, -4 }, { 29629, 10, -4 }, { -33978, 10, -4 }, { 37787, 10, -4 }, { -28469, 10, -4 }, { -623, 10, -4 }, { 28964, 10, -4 }, { 15925, 10, -4 }, { 40808, 10, -4 }, { 28943, 10, -4 }, { -30044, 10, -4 }, { -25412, 10, -4 }, { 51708, 10, -4 }, { -4818, 10, -3 }, { -48962, 10, -4 }, { -11126, 10, -4 }, { 5608, 10, -4 }, { 913, 10, -3 }, { -4134, 10, -4 }, { 3056, 10, -4 }, { -11168, 10, -4 }, { -15259, 10, -4 }, { 24834, 10, -4 }, { -4357, 10, -3 }, { 46818, 10, -4 }, { -35052, 10, -4 }, { -28425, 10, -4 }, { 4669, 10, -4 }, { 5553, 10, -4 }, { -9463, 10, -4 }, { 10051, 10, -4 }, { 33378, 10, -4 }, { -28441, 10, -4 }, { -253, 10, -2 }, { -40818, 10, -4 }, { -35383, 10, -4 }, { -18237, 10, -4 }, { -23785, 10, -4 }, { 1665, 10, -3 }, { 44758, 10, -4 }, { 60046, 10, -4 }, { 52585, 10, -4 }, { -47961, 10, -4 }, { -5868, 10, -3 }, { -41126, 10, -4 } }, y { { -25401, 10, -4 }, { -1652, 10, -3 }, { 5039, 10, -4 }, { 5128, 10, -4 }, { 11589, 10, -4 }, { 2382, 10, -4 }, { -2826, 10, -4 }, { -8684, 10, -4 }, { 8206, 10, -4 }, { -13664, 10, -4 }, { -1468, 10, -3 }, { -19989, 10, -4 }, { 13819, 10, -4 }, { -5656, 10, -4 }, { -1384, 10, -4 }, { 7427, 10, -4 }, { 9034, 10, -4 }, { -2802, 10, -4 }, { 3914, 10, -4 }, { 19107, 10, -4 }, { 936, 10, -3 }, { 187, 10, -2 }, { -22091, 10, -4 }, { -22828, 10, -4 }, { 14293, 10, -4 }, { 11136, 10, -4 }, { 17392, 10, -4 }, { -3731, 10, -4 }, { 13346, 10, -4 }, { -11295, 10, -4 }, { -27904, 10, -4 }, { -25028, 10, -4 }, { 21086, 10, -4 }, { 19344, 10, -4 }, { -7752, 10, -4 }, { -508, 10, -3 }, { 6454, 10, -4 }, { 17807, 10, -4 }, { 5077, 10, -4 }, { -12338, 10, -4 }, { 4325, 10, -4 }, { -4184, 10, -4 }, { 27689, 10, -4 }, { 26832, 10, -4 }, { -17094, 10, -4 }, { -31943, 10, -4 }, { -23835, 10, -4 }, { -27341, 10, -4 }, { -31073, 10, -4 }, { -17584, 10, -4 }, { -32233, 10, -4 }, { -16966, 10, -4 }, { 17875, 10, -4 }, { 14879, 10, -4 }, { 9686, 10, -4 }, { 22267, 10, -4 }, { 24935, 10, -4 } }, z { { 12416, 10, -4 }, { -6092, 10, -4 }, { 7659, 10, -4 }, { 24863, 10, -4 }, { 899, 10, -4 }, { -9184, 10, -4 }, { 2746, 10, -4 }, { 23, 10, -3 }, { -2111, 10, -4 }, { -3111, 10, -4 }, { 9779, 10, -4 }, { 2555, 10, -4 }, { -10699, 10, -4 }, { -8633, 10, -4 }, { -4965, 10, -4 }, { -9092, 10, -4 }, { -14669, 10, -4 }, { -23401, 10, -4 }, { 12845, 10, -4 }, { -1043, 10, -3 }, { 5522, 10, -4 }, { -13768, 10, -4 }, { 8778, 10, -4 }, { -15484, 10, -4 }, { 11396, 10, -4 }, { 9177, 10, -4 }, { 22774, 10, -4 }, { 10023, 10, -4 }, { 6996, 10, -4 }, { 19665, 10, -4 }, { 8792, 10, -4 }, { -6713, 10, -4 }, { -18214, 10, -4 }, { -1243, 10, -4 }, { -18208, 10, -4 }, { -8845, 10, -4 }, { -15193, 10, -4 }, { -14873, 10, -4 }, { -2487, 10, -3 }, { -23336, 10, -4 }, { -28962, 10, -4 }, { -29621, 10, -4 }, { -13542, 10, -4 }, { -19424, 10, -4 }, { 18394, 10, -4 }, { 9323, 10, -4 }, { 7714, 10, -4 }, { -16272, 10, -4 }, { -14908, 10, -4 }, { -24884, 10, -4 }, { 17333, 10, -4 }, { -1348, 10, -3 }, { 5454, 10, -4 }, { 22188, 10, -4 }, { 30459, 10, -4 }, { 23971, 10, -4 }, { 23835, 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 "04631BA300000001" }, { 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 { 1039387, 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 { 50789, 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 { "10863032 1 18059855090802995326", "10906281 52 18116445911245941492", "11132069 177 18186793695075534422", "11552529 35 18270122460589132383", "11578080 2 17560231556601118840", "12173636 292 17989483044017065807", "12236239 1 18272931601413410277", "12403814 3 17385432224957494669", "12422481 6 17895744115465488888", "12553582 1 17894344475522701509", "12633257 1 18113896091370946637", "13140716 1 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18409444808496130090", "633830 44 18335426823822352926" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5263, 10, -1 }, { 981, 10, -2 }, { 238, 10, -2 }, { 194, 10, -2 }, { 417, 10, -2 }, { 92, 10, -2 }, { 25, 10, -2 }, { -471, 10, -2 }, { 377, 10, -2 }, { 74, 10, -2 }, { 23, 10, -2 }, { 2, 10, -1 }, { -41, 10, -2 }, { -107, 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 { 1134623, 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 { 2835, 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, 2 } } } } }, 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 { "24", "1 -0.68", "11 0.28", "14 0.28", "15 0.28", "16 0.28", "19 0.49", "2 -0.68", "20 -0.29", "21 -0.12", "22 -0.29", "25 -0.3", "26 0.66", "27 0.06", "3 -0.43", "4 -0.57", "43 0.15", "44 0.15", "5 -0.57", "51 0.4", "52 0.4", "53 0.15", "54 0.15", "7 0.06", "9 0.14" } }, { 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 { 34, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "3 10 23 24 hydrophobe", "6 6 7 8 9 11 12 rings", "6 6 8 10 13 15 17 rings", "8 7 9 14 16 19 20 21 22 rings" } } }, count { heavy-atom 27, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }