PC-Compounds ::= { { id { id cid 40490660 }, 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 }, element { o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 55, 23, 5, 6, 24, 7, 25, 8, 26, 27, 9, 28, 29, 10, 30, 11, 31, 12, 32, 13, 33, 14, 34, 35, 16, 36, 37, 19, 38, 39, 17, 18, 40, 41, 20, 42, 20, 43, 44, 21, 45, 46, 23, 47, 48, 49, 22, 50, 51, 52, 53, 54 }, order { single, single, single, single, double, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 25, parity clockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 30, right 10, rtop 12, rbottom 32, parity same, type planar }, planar { left 9, ltop 7, lbottom 31, right 11, rtop 13, rbottom 33, parity same, type planar }, planar { left 16, ltop 13, lbottom 42, right 20, rtop 17, rbottom 49, parity same, type planar } }, 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 }, conformers { { x { { 17186, 10, -4 }, { -21499, 10, -4 }, { -99, 10, -2 }, { 895, 10, -3 }, { 23598, 10, -4 }, { -1063, 10, -4 }, { 33367, 10, -4 }, { -13459, 10, -4 }, { 4016, 10, -3 }, { -2425, 10, -3 }, { 35918, 10, -4 }, { -25377, 10, -4 }, { 23396, 10, -4 }, { -32255, 10, -4 }, { -487, 10, -4 }, { 26388, 10, -4 }, { 1466, 10, -3 }, { -8535, 10, -4 }, { -33643, 10, -4 }, { 22486, 10, -4 }, { -23569, 10, -4 }, { -31603, 10, -4 }, { -20467, 10, -4 }, { 5399, 10, -4 }, { 26968, 10, -4 }, { 3351, 10, -4 }, { -3749, 10, -4 }, { 41195, 10, -4 }, { 28639, 10, -4 }, { -13511, 10, -4 }, { 4946, 10, -3 }, { -32782, 10, -4 }, { 4207, 10, -3 }, { -31218, 10, -4 }, { -156, 10, -2 }, { 17325, 10, -4 }, { 17253, 10, -4 }, { -42269, 10, -4 }, { -26684, 10, -4 }, { -3295, 10, -4 }, { -3249, 10, -4 }, { 31801, 10, -4 }, { 17367, 10, -4 }, { 17607, 10, -4 }, { -5994, 10, -4 }, { -5751, 10, -4 }, { -38913, 10, -4 }, { -3962, 10, -3 }, { 24854, 10, -4 }, { -26424, 10, -4 }, { -26108, 10, -4 }, { -29516, 10, -4 }, { -42321, 10, -4 }, { -29228, 10, -4 }, { -12836, 10, -4 } }, y { { 29462, 10, -4 }, { -18415, 10, -4 }, { 1115, 10, -4 }, { 22428, 10, -4 }, { 24589, 10, -4 }, { 31006, 10, -4 }, { 13511, 10, -4 }, { 33905, 10, -4 }, { 8302, 10, -4 }, { 25947, 10, -4 }, { -1589, 10, -4 }, { 13093, 10, -4 }, { -9721, 10, -4 }, { 14631, 10, -4 }, { -28744, 10, -4 }, { -24415, 10, -4 }, { -27985, 10, -4 }, { -2474, 10, -3 }, { 1586, 10, -4 }, { -32559, 10, -4 }, { -2535, 10, -3 }, { -21092, 10, -4 }, { -4964, 10, -4 }, { 12581, 10, -4 }, { 31982, 10, -4 }, { 40687, 10, -4 }, { 26415, 10, -4 }, { 1729, 10, -3 }, { 5287, 10, -4 }, { 43048, 10, -4 }, { 13277, 10, -4 }, { 28939, 10, -4 }, { -3879, 10, -4 }, { 6117, 10, -4 }, { 8323, 10, -4 }, { -6236, 10, -4 }, { -789, 10, -3 }, { 18873, 10, -4 }, { 21876, 10, -4 }, { -22201, 10, -4 }, { -38953, 10, -4 }, { -28695, 10, -4 }, { -34556, 10, -4 }, { -17968, 10, -4 }, { -31397, 10, -4 }, { -14565, 10, -4 }, { 3447, 10, -4 }, { -5451, 10, -4 }, { -43143, 10, -4 }, { -35554, 10, -4 }, { -18842, 10, -4 }, { -27602, 10, -4 }, { -21631, 10, -4 }, { -10793, 10, -4 }, { -22558, 10, -4 } }, z { { -1679, 10, -3 }, { 24764, 10, -4 }, { 24493, 10, -4 }, { -7401, 10, -4 }, { -4933, 10, -4 }, { -65, 10, -3 }, { -7471, 10, -4 }, { -8752, 10, -4 }, { 4872, 10, -4 }, { -9099, 10, -4 }, { 12892, 10, -4 }, { -1444, 10, -4 }, { 11362, 10, -4 }, { 12183, 10, -4 }, { -8684, 10, -4 }, { 11031, 10, -4 }, { -10852, 10, -4 }, { -21091, 10, -4 }, { 20033, 10, -4 }, { 1112, 10, -4 }, { -18375, 10, -4 }, { -30562, 10, -4 }, { 23364, 10, -4 }, { -10087, 10, -4 }, { 2201, 10, -4 }, { 2078, 10, -4 }, { 8936, 10, -4 }, { -14174, 10, -4 }, { -12969, 10, -4 }, { -14627, 10, -4 }, { 7566, 10, -4 }, { -15127, 10, -4 }, { 21585, 10, -4 }, { -7584, 10, -4 }, { -299, 10, -4 }, { 3005, 10, -4 }, { 20274, 10, -4 }, { 10706, 10, -4 }, { 18258, 10, -4 }, { -333, 10, -4 }, { -5746, 10, -4 }, { 19435, 10, -4 }, { -19223, 10, -4 }, { -14141, 10, -4 }, { -29426, 10, -4 }, { -24096, 10, -4 }, { 29453, 10, -4 }, { 1412, 10, -3 }, { 1787, 10, -4 }, { -15564, 10, -4 }, { -9931, 10, -4 }, { -39111, 10, -4 }, { -2841, 10, -3 }, { -33414, 10, -4 }, { 26768, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0269D6A400000001" }, { 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 { 123145, 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 { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10708813 3 18271232893891123662", "12539773 59 17551552089210433481", "13402501 40 17043442043455949214", "1361 2 17836623255213569637", "13615921 28 15591015697510149615", "13642711 20 17606098608267965263", "15003188 3 17330015498566508561", "19930381 70 16039131565541585429", "20397935 3 17465975681923669102", "20600515 1 16815481435904147638", "20765182 20 18123771775825423176", "21315764 21 17539940177063939599", "238 59 17609761355676536348", "2803657 2 17906731762974611780", "35225 105 17270073796721649217", "445580 8 18267600150390839618", "469060 322 18268695285452664131" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45572, 10, -2 }, { 643, 10, -2 }, { 533, 10, -2 }, { 276, 10, -2 }, { 179, 10, -2 }, { 34, 10, -2 }, { -7, 10, -1 }, { -41, 10, -2 }, { -148, 10, -2 }, { 1, 10, -2 }, { 356, 10, -2 }, { -274, 10, -2 }, { 172, 10, -2 }, { -167, 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 { 870223, 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 { 2781, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 90, 70, 22, 42, 79, 173, 10, 152, 119, 25, 73, 124, 95, 9, 158, 136, 87, 92, 12, 82, 161, 162, 21, 56, 135, 29, 57, 120, 49, 91, 71, 33, 138, 180, 108, 13, 156, 45, 43, 127, 170, 117, 110, 19, 77, 65, 61, 50, 104, 165, 140, 16, 166, 111, 52, 5, 62, 81, 118, 141, 100, 172, 24, 98, 89, 55, 68, 86, 27, 38, 51, 74, 109, 28, 167, 14, 153, 97, 174, 60, 47, 160, 3, 154, 137, 80, 101, 178, 11, 125, 99, 113, 8, 64, 150, 169, 41, 53, 155, 163, 133, 128, 130, 30, 105, 84, 4, 151, 115, 76, 78, 69, 85, 177, 17, 179, 122, 40, 149, 142, 176, 23, 107, 131, 31, 123, 159, 147, 157, 48, 148, 114, 103, 46, 20, 58, 96, 139, 34, 145, 83, 144, 146, 164, 175, 171, 132, 37, 93, 2, 32, 116, 26, 168, 106, 88, 18, 36, 121, 72, 63, 129, 112, 102, 6, 54, 44, 67, 35, 39, 15, 59, 66, 134, 126, 94, 75, 143, 7 } } } } }, 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 { "27", "1 -0.3", "10 -0.29", "11 -0.29", "12 0.14", "13 0.28", "16 -0.29", "17 0.14", "19 0.06", "2 -0.65", "20 -0.29", "23 0.66", "24 0.1", "25 0.1", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.05", "42 0.15", "49 0.15", "5 -0.05", "55 0.5", "6 0.23", "7 0.23", "8 -0.29", "9 -0.29" } }, { 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 { 146, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "3 2 3 23 anion", "4 10 12 14 19 hydrophobe", "5 15 17 18 20 21 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }