PC-Compounds ::= { { id { id cid 69193077 }, 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 }, element { o, o, o, n, n, n, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 26, 29, 28, 31, 30, 32, 10, 11, 14, 12, 13, 41, 7, 16, 21, 18, 9, 23, 24, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 15, 17, 16, 18, 19, 20, 42, 43, 20, 44, 45, 22, 24, 23, 25, 27, 46, 26, 47, 28, 28, 48, 30, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -28622, 10, -4 }, { -53815, 10, -4 }, { -19091, 10, -4 }, { 45118, 10, -4 }, { 71227, 10, -4 }, { 4242, 10, -4 }, { 12054, 10, -4 }, { -33959, 10, -4 }, { -2297, 10, -3 }, { 55789, 10, -4 }, { 46902, 10, -4 }, { 69483, 10, -4 }, { 60907, 10, -4 }, { 32065, 10, -4 }, { 23163, 10, -4 }, { 10314, 10, -4 }, { 27642, 10, -4 }, { 23557, 10, -4 }, { 5707, 10, -4 }, { 14684, 10, -4 }, { -8745, 10, -4 }, { -19921, 10, -4 }, { -32637, 10, -4 }, { -10724, 10, -4 }, { -18675, 10, -4 }, { -30002, 10, -4 }, { -43824, 10, -4 }, { -42595, 10, -4 }, { -2119, 10, -3 }, { -26363, 10, -4 }, { -66338, 10, -4 }, { -23383, 10, -4 }, { 55317, 10, -4 }, { 54694, 10, -4 }, { 3959, 10, -3 }, { 45416, 10, -4 }, { 77306, 10, -4 }, { 70751, 10, -4 }, { 61904, 10, -4 }, { 62391, 10, -4 }, { 8041, 10, -3 }, { 34066, 10, -4 }, { 31745, 10, -4 }, { -4251, 10, -4 }, { 11502, 10, -4 }, { -2537, 10, -4 }, { -9081, 10, -4 }, { -53422, 10, -4 }, { -2207, 10, -3 }, { -10568, 10, -4 }, { -37054, 10, -4 }, { -25193, 10, -4 }, { -74151, 10, -4 }, { -67337, 10, -4 }, { -68097, 10, -4 }, { -17509, 10, -4 }, { -33959, 10, -4 }, { -21722, 10, -4 } }, y { { -18819, 10, -4 }, { -7906, 10, -4 }, { -50135, 10, -4 }, { -2788, 10, -4 }, { -7644, 10, -4 }, { 19132, 10, -4 }, { 2514, 10, -3 }, { 33837, 10, -4 }, { 41775, 10, -4 }, { -7617, 10, -4 }, { -5647, 10, -4 }, { -3488, 10, -4 }, { -1575, 10, -4 }, { -1589, 10, -4 }, { 8135, 10, -4 }, { 8842, 10, -4 }, { -10287, 10, -4 }, { 18423, 10, -4 }, { 271, 10, -4 }, { -9355, 10, -4 }, { 2358, 10, -3 }, { 15454, 10, -4 }, { 21024, 10, -4 }, { 36635, 10, -4 }, { 2043, 10, -4 }, { -5845, 10, -4 }, { 12951, 10, -4 }, { -378, 10, -4 }, { -27419, 10, -4 }, { -41596, 10, -4 }, { -1523, 10, -4 }, { -6363, 10, -3 }, { -18554, 10, -4 }, { -3419, 10, -4 }, { -463, 10, -4 }, { -16397, 10, -4 }, { -8101, 10, -4 }, { 738, 10, -3 }, { 9351, 10, -4 }, { -4792, 10, -4 }, { -4658, 10, -4 }, { -18083, 10, -4 }, { 21411, 10, -4 }, { 1009, 10, -4 }, { -16222, 10, -4 }, { 43536, 10, -4 }, { -2407, 10, -4 }, { 17702, 10, -4 }, { -24286, 10, -4 }, { -26992, 10, -4 }, { -41948, 10, -4 }, { -44919, 10, -4 }, { -8968, 10, -4 }, { 1573, 10, -4 }, { 672, 10, -3 }, { -6971, 10, -3 }, { -64532, 10, -4 }, { -67338, 10, -4 } }, z { { 10625, 10, -4 }, { 6311, 10, -4 }, { -5256, 10, -4 }, { -5, 10, -2 }, { 9969, 10, -4 }, { 868, 10, -4 }, { 9997, 10, -4 }, { -5135, 10, -4 }, { -6996, 10, -4 }, { -933, 10, -3 }, { 138, 10, -2 }, { -3938, 10, -4 }, { 18361, 10, -4 }, { -5401, 10, -4 }, { -546, 10, -4 }, { -5814, 10, -4 }, { -15449, 10, -4 }, { 9108, 10, -4 }, { -15831, 10, -4 }, { -20561, 10, -4 }, { -1012, 10, -4 }, { 896, 10, -4 }, { -13, 10, -2 }, { -4947, 10, -4 }, { 4904, 10, -4 }, { 6739, 10, -4 }, { 595, 10, -4 }, { 4579, 10, -4 }, { 2, 10, -1 }, { 3493, 10, -4 }, { 3883, 10, -4 }, { -4114, 10, -4 }, { -10121, 10, -4 }, { -19407, 10, -4 }, { 20072, 10, -4 }, { 15472, 10, -4 }, { -10065, 10, -4 }, { -4769, 10, -4 }, { 18212, 10, -4 }, { 28727, 10, -4 }, { 13244, 10, -4 }, { -19462, 10, -4 }, { 15497, 10, -4 }, { -20052, 10, -4 }, { -28367, 10, -4 }, { -6681, 10, -4 }, { 7335, 10, -4 }, { -1223, 10, -4 }, { -8489, 10, -4 }, { 4688, 10, -4 }, { 1068, 10, -4 }, { 13879, 10, -4 }, { 5738, 10, -4 }, { -6577, 10, -4 }, { 10879, 10, -4 }, { -11047, 10, -4 }, { -6777, 10, -4 }, { 6047, 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 "041FCD7500000005" }, { 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 { 1331851, 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 { 61027, 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 18201145604249328296", "10290309 65 18195812864325644575", "10940486 97 18260837015914664100", "11049842 53 17684680647853389350", "11513181 2 18195237819723634366", "11756154 67 18337398265615042167", "11828532 37 18042976561357786787", "12166972 35 17240769510008396237", "12202916 173 18201714042617319647", "12236239 1 16878231865808348820", "12633257 1 18271539670493684457", "12717326 68 17477746340467543922", "13140716 1 18198905996671253404", "13402501 40 18271812289237371909", "14040221 299 18271257057820282262", "14659021 117 18340190977651245407", "14844126 61 18334296487019394107", "14955137 171 17917714613364254000", "15183329 4 9727636125034236520", "15320294 125 18040710342695589442", "15328829 1 17458928006306953078", "15439362 3 17326325533586679565", "15927050 60 17835524817733850821", "16728300 4 17751063735659144499", "19319366 153 17676207948657676163", "19611394 137 18272646849672175912", "20511986 3 17458337508069284480", "21133410 52 16469791153901184748", "21304304 249 18412262856792740807", "21792961 116 17560529392564240894", "22122407 14 15698007365701246618", "22182313 1 17845379843305813636", "23559900 14 18408037420733592112", "23569914 152 12833092264960987938", "3383291 50 18412546522572485867", "3882209 13 17694759106515769199", "45266715 3 18268696247994941351", "5085150 59 18263071133521661627", "9981440 41 18191872215078281435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61105, 10, -2 }, { 139, 10, -1 }, { 571, 10, -2 }, { 133, 10, -2 }, { 1616, 10, -2 }, { 857, 10, -2 }, { 14, 10, -2 }, { 348, 10, -2 }, { -418, 10, -2 }, { -947, 10, -2 }, { 99, 10, -2 }, { 164, 10, -2 }, { 22, 10, -2 }, { 82, 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 { 1339234, 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 { 3325, 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 { 5, 11, 21, 22, 17, 19, 8, 9, 6, 4, 18, 10, 12, 2, 13, 7, 3, 14, 16, 20, 15, 1 } } } } }, 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 { "38", "1 -0.36", "10 0.37", "11 0.37", "12 0.27", "13 0.27", "14 0.1", "16 -0.15", "17 -0.15", "18 0.14", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.02", "23 0.31", "24 0.16", "25 -0.15", "26 0.08", "27 -0.15", "28 0.08", "29 0.28", "3 -0.56", "30 0.28", "31 0.28", "32 0.28", "4 -0.84", "41 0.36", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.9", "6 0.59", "7 -0.71", "8 -0.31", "9 -0.31" } }, { 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 { 82, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 7 acceptor", "5 6 7 15 16 18 rings", "6 14 15 16 17 19 20 rings", "6 22 23 25 26 27 28 rings", "6 4 5 10 11 12 13 rings", "6 8 9 21 22 23 24 rings" } } }, count { heavy-atom 32, 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 1 } } }