PC-Compounds ::= { { id { id cid 60190953 }, 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, 58, 59, 60, 61, 62 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 13, 45, 14, 18, 24, 33, 8, 10, 14, 11, 15, 18, 18, 22, 48, 9, 11, 34, 10, 12, 35, 13, 36, 37, 38, 16, 17, 39, 40, 15, 41, 42, 19, 43, 20, 44, 21, 46, 21, 47, 23, 24, 25, 26, 27, 28, 49, 29, 30, 50, 30, 51, 31, 32, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { 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, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, triple, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 12, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 13, below 36, parity clockwise, 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, 58, 59, 60, 61, 62 }, conformers { { x { { 15273, 10, -4 }, { -8532, 10, -4 }, { -23212, 10, -4 }, { -5867, 10, -3 }, { -1849, 10, -4 }, { -15735, 10, -4 }, { -36903, 10, -4 }, { -723, 10, -4 }, { 13523, 10, -4 }, { 9235, 10, -4 }, { -2613, 10, -4 }, { 25398, 10, -4 }, { 4152, 10, -4 }, { -8851, 10, -4 }, { -17737, 10, -4 }, { 32417, 10, -4 }, { 29149, 10, -4 }, { -25291, 10, -4 }, { 4319, 10, -3 }, { 39922, 10, -4 }, { 46941, 10, -4 }, { -50008, 10, -4 }, { 5798, 10, -3 }, { -60628, 10, -4 }, { -52232, 10, -4 }, { 67271, 10, -4 }, { -73472, 10, -4 }, { -65077, 10, -4 }, { 78654, 10, -4 }, { -75697, 10, -4 }, { 85696, 10, -4 }, { 88412, 10, -4 }, { -59982, 10, -4 }, { -7593, 10, -4 }, { 15013, 10, -4 }, { 15873, 10, -4 }, { -2141, 10, -4 }, { 4667, 10, -4 }, { -154, 10, -3 }, { -2219, 10, -4 }, { -2812, 10, -3 }, { -1581, 10, -3 }, { 29564, 10, -4 }, { 23797, 10, -4 }, { 11715, 10, -4 }, { 48561, 10, -4 }, { 42695, 10, -4 }, { -36177, 10, -4 }, { -44477, 10, -4 }, { -81795, 10, -4 }, { -66831, 10, -4 }, { 74871, 10, -4 }, { -85701, 10, -4 }, { 94021, 10, -4 }, { 78781, 10, -4 }, { 89688, 10, -4 }, { 9678, 10, -3 }, { 83451, 10, -4 }, { 92519, 10, -4 }, { -57257, 10, -4 }, { -70347, 10, -4 }, { -53314, 10, -4 } }, y { { 5301, 10, -3 }, { 27044, 10, -4 }, { -16261, 10, -4 }, { -11401, 10, -4 }, { 22968, 10, -4 }, { -323, 10, -4 }, { -10393, 10, -4 }, { 15041, 10, -4 }, { 20887, 10, -4 }, { 31704, 10, -4 }, { 488, 10, -4 }, { 11715, 10, -4 }, { 44895, 10, -4 }, { 2025, 10, -3 }, { 794, 10, -3 }, { 5329, 10, -4 }, { 9791, 10, -4 }, { -9556, 10, -4 }, { -2982, 10, -4 }, { 148, 10, -3 }, { -4908, 10, -4 }, { -13511, 10, -4 }, { -13417, 10, -4 }, { -13947, 10, -4 }, { -16157, 10, -4 }, { -20559, 10, -4 }, { -17029, 10, -4 }, { -19241, 10, -4 }, { -29332, 10, -4 }, { -19676, 10, -4 }, { -33859, 10, -4 }, { -22141, 10, -4 }, { 2148, 10, -4 }, { 18527, 10, -4 }, { 25387, 10, -4 }, { 33301, 10, -4 }, { -582, 10, -3 }, { -3335, 10, -4 }, { 50241, 10, -4 }, { 437, 10, -2 }, { 11383, 10, -4 }, { 1489, 10, -4 }, { 6743, 10, -4 }, { 14384, 10, -4 }, { 6145, 10, -3 }, { -7894, 10, -4 }, { 35, 10, -4 }, { -8066, 10, -4 }, { -15709, 10, -4 }, { -17392, 10, -4 }, { -21241, 10, -4 }, { -38223, 10, -4 }, { -22063, 10, -4 }, { -40587, 10, -4 }, { -39224, 10, -4 }, { -25339, 10, -4 }, { -28681, 10, -4 }, { -1907, 10, -3 }, { -13126, 10, -4 }, { 2702, 10, -4 }, { 5481, 10, -4 }, { 8715, 10, -4 } }, z { { -98, 10, -2 }, { 23735, 10, -4 }, { -14827, 10, -4 }, { 20915, 10, -4 }, { 2135, 10, -4 }, { 254, 10, -4 }, { 3036, 10, -4 }, { -9945, 10, -4 }, { -11037, 10, -4 }, { -919, 10, -4 }, { -6327, 10, -4 }, { -7639, 10, -4 }, { -6226, 10, -4 }, { 13502, 10, -4 }, { 12338, 10, -4 }, { -17861, 10, -4 }, { 5659, 10, -4 }, { -4691, 10, -4 }, { -14787, 10, -4 }, { 8731, 10, -4 }, { -1491, 10, -4 }, { -1365, 10, -4 }, { 1659, 10, -4 }, { 7667, 10, -4 }, { -14879, 10, -4 }, { 4303, 10, -4 }, { 3185, 10, -4 }, { -1936, 10, -3 }, { 7562, 10, -4 }, { -10328, 10, -4 }, { -5205, 10, -4 }, { 16845, 10, -4 }, { 25162, 10, -4 }, { -17765, 10, -4 }, { -20988, 10, -4 }, { 7637, 10, -4 }, { -15248, 10, -4 }, { 894, 10, -4 }, { 1456, 10, -4 }, { -15056, 10, -4 }, { 12689, 10, -4 }, { 20978, 10, -4 }, { -2825, 10, -3 }, { 139, 10, -2 }, { -13064, 10, -4 }, { -22867, 10, -4 }, { 19147, 10, -4 }, { 12896, 10, -4 }, { -22423, 10, -4 }, { 10163, 10, -4 }, { -29891, 10, -4 }, { 12753, 10, -4 }, { -1382, 10, -3 }, { -2885, 10, -4 }, { -11801, 10, -4 }, { -1083, 10, -3 }, { 19521, 10, -4 }, { 26123, 10, -4 }, { 12154, 10, -4 }, { 35736, 10, -4 }, { 24041, 10, -4 }, { 19487, 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 "039670E900000001" }, { 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 { 103362, 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 { 56127, 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 { "10 15 13326853344407353198", "10411042 1 18408882924037541044", "10721379 63 18120947358230254948", "10904742 90 9655574128306709590", "11297750 10 18337377297717026916", "12166972 35 18342738567800013549", "13150687 139 10737280200621525784", "13248334 5 18120936372194580188", "13782708 43 17971479739798960643", "14068700 675 18201443588014896120", "14114211 68 10953731197225466852", "14359421 15 17530958047581798346", "14705955 166 16200157551606080819", "15064981 194 8501784035109883890", "15183329 4 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-2 }, { 192, 10, -2 }, { 1303, 10, -2 }, { 577, 10, -2 }, { 61, 10, -2 }, { -3631, 10, -2 }, { 439, 10, -2 }, { 455, 10, -2 }, { -77, 10, -2 }, { -197, 10, -2 }, { 4, 10, -2 }, { -298, 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 { 1365681, 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 { 3541, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 13, 25, 4, 42, 20, 34, 6, 14, 41, 23, 27, 36, 11, 38, 33, 16, 35, 39, 29, 9, 12, 26, 24, 10, 40, 7, 28, 31, 43, 2, 19, 21, 18, 15, 17, 30, 8, 44, 22, 37, 3, 32, 5 } } } } }, 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 { "41", "1 -0.68", "10 0.22", "11 0.3", "12 -0.11", "13 0.28", "14 0.57", "15 0.36", "16 -0.15", "17 -0.15", "18 0.69", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.07", "22 0.12", "23 -0.07", "24 0.08", "25 -0.15", "26 -0.2", "27 -0.15", "28 -0.15", "29 0.2", "3 -0.57", "30 -0.15", "33 0.28", "4 -0.36", "43 0.15", "44 0.15", "45 0.4", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.51", "50 0.15", "51 0.15", "53 0.15", "6 -0.66", "7 -0.55", "8 0.22", "9 0.11" } }, { 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 { 7, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 29 31 32 hydrophobe", "4 5 8 9 10 rings", "6 12 16 17 19 20 21 rings", "6 22 24 25 27 28 30 rings", "6 5 6 8 11 14 15 rings" } } }, count { heavy-atom 33, 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 4 } } }