PC-Compounds ::= { { id { id cid 71157192 }, 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 }, element { cl, cl, f, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25 }, aid2 { 16, 22, 17, 14, 24, 26, 7, 8, 27, 28, 9, 12, 11, 29, 30, 10, 13, 14, 31, 32, 17, 18, 15, 33, 16, 34, 19, 16, 35, 20, 21, 36, 23, 37, 22, 38, 22, 39, 25, 40, 25, 26, 41 }, order { single, single, single, double, single, triple, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, 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 }, conformers { { x { { 6141, 10, -4 }, { -68364, 10, -4 }, { -2007, 10, -3 }, { 35806, 10, -4 }, { 64749, 10, -4 }, { -10085, 10, -4 }, { -5909, 10, -4 }, { -17842, 10, -4 }, { 4855, 10, -4 }, { 12532, 10, -4 }, { -30496, 10, -4 }, { -12943, 10, -4 }, { 8584, 10, -4 }, { 27234, 10, -4 }, { -9212, 10, -4 }, { 1552, 10, -4 }, { -30891, 10, -4 }, { -41812, 10, -4 }, { 3113, 10, -3 }, { -42603, 10, -4 }, { -53522, 10, -4 }, { -53918, 10, -4 }, { 44699, 10, -4 }, { 48914, 10, -4 }, { 53826, 10, -4 }, { 57643, 10, -4 }, { -1423, 10, -4 }, { -16388, 10, -4 }, { -20501, 10, -4 }, { -11631, 10, -4 }, { 11602, 10, -4 }, { 8748, 10, -4 }, { -21365, 10, -4 }, { 16901, 10, -4 }, { -14789, 10, -4 }, { -41623, 10, -4 }, { 23945, 10, -4 }, { -42762, 10, -4 }, { -62261, 10, -4 }, { 48153, 10, -4 }, { 64434, 10, -4 } }, y { { -42681, 10, -4 }, { -8669, 10, -4 }, { 4063, 10, -4 }, { 3345, 10, -4 }, { -6459, 10, -4 }, { 14183, 10, -4 }, { 99, 10, -4 }, { 20742, 10, -4 }, { -2706, 10, -4 }, { 828, 10, -3 }, { 13356, 10, -4 }, { -10324, 10, -4 }, { -15936, 10, -4 }, { 8519, 10, -4 }, { -23553, 10, -4 }, { -26359, 10, -4 }, { 531, 10, -3 }, { 14593, 10, -4 }, { 13889, 10, -4 }, { -1499, 10, -4 }, { 7781, 10, -4 }, { -264, 10, -4 }, { 13951, 10, -4 }, { 358, 10, -3 }, { 8716, 10, -4 }, { -1955, 10, -4 }, { 20328, 10, -4 }, { 14422, 10, -4 }, { 30993, 10, -4 }, { 2185, 10, -3 }, { 697, 10, -3 }, { 18347, 10, -4 }, { -8322, 10, -4 }, { -18191, 10, -4 }, { -31573, 10, -4 }, { 20834, 10, -4 }, { 17955, 10, -4 }, { -7734, 10, -4 }, { 8836, 10, -4 }, { 18072, 10, -4 }, { 8725, 10, -4 } }, z { { -4017, 10, -4 }, { 11543, 10, -4 }, { 19994, 10, -4 }, { 873, 10, -3 }, { 23244, 10, -4 }, { -14413, 10, -4 }, { -11719, 10, -4 }, { -2829, 10, -4 }, { -33, 10, -2 }, { 3285, 10, -4 }, { 795, 10, -4 }, { -17756, 10, -4 }, { -922, 10, -4 }, { -354, 10, -4 }, { -1538, 10, -3 }, { -6962, 10, -4 }, { 12184, 10, -4 }, { -7268, 10, -4 }, { -12518, 10, -4 }, { 15508, 10, -4 }, { -3946, 10, -4 }, { 7443, 10, -4 }, { -15556, 10, -4 }, { 5429, 10, -4 }, { -6465, 10, -4 }, { 1525, 10, -3 }, { -17135, 10, -4 }, { -23416, 10, -4 }, { -5732, 10, -4 }, { 6118, 10, -4 }, { 14159, 10, -4 }, { 1454, 10, -4 }, { -24328, 10, -4 }, { 5712, 10, -4 }, { -20146, 10, -4 }, { -16163, 10, -4 }, { -1955, 10, -3 }, { 24409, 10, -4 }, { -10323, 10, -4 }, { -24989, 10, -4 }, { -8756, 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 "043DC5C800000005" }, { 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 { 605224, 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 { 25373, 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 18412257368257280768", "10074138 170 18266724969427553602", "10906281 52 17969247597871072085", "1100329 8 18128820927016184789", "11045977 3 16877664577774311388", "11488393 25 17914070702078972343", "11578080 2 17984438338920009889", "11719270 70 18409730642901588171", "12373685 5 18263347133095798759", "12403259 118 18261108530630294684", "12422481 6 18260824857014989142", "12592029 89 18410859823973313630", "12633257 1 18343294903767640932", "12788726 201 17838898488078671518", "12839892 36 18408604760105945515", "12916748 109 16988851570146597792", "13782708 43 13912869884133636856", "14866123 147 18341603871431397110", "15183329 4 9799697000015624459", "15849732 13 18260830393628656300", "15927050 60 17617111638306600485", "16728300 4 17896584112295213322", "16992727 255 10735341787060140955", "17357779 13 11891332075568403180", "173720 79 18412824694328481334", "17980427 23 17676500449390156109", "1813 80 11458426864101389030", "18222031 100 12251903698467860204", "20028762 73 18130229384258014127", "21304303 64 13398628389657980299", "21304304 249 17603871117658368163", "21424621 283 16128383665927376059", "21682296 61 18125164831789606694", "21756936 100 16845565409843388779", "21781051 124 18335718138891424278", "22079108 93 17704356584526138201", "22224240 67 18202848773108329731", "22956985 138 18046914779373870834", "23175994 123 8790882982571393773", "23559900 14 17899987023621493927", "283562 15 16610822211212945269", "314173 85 12540695933308473860", "3178227 256 18343026614113669353", "392239 28 17703796980916678395", "4340502 62 18131638876143367903", "465052 167 17822300105752601969", "469060 322 18336251449427958783", "5912855 24 17972041611525244602", "59755656 520 17775287170603069407", "6081469 158 15285631093223835435", "6691757 9 18128512991020367610", "7226269 152 17704065201487306440" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52157, 10, -2 }, { 1404, 10, -2 }, { 277, 10, -2 }, { 182, 10, -2 }, { 194, 10, -2 }, { 373, 10, -2 }, { -41, 10, -2 }, { -342, 10, -2 }, { -776, 10, -2 }, { 12, 10, -2 }, { 116, 10, -2 }, { 9, 10, -1 }, { 13, 10, -2 }, { -58, 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 { 1112893, 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 { 2915, 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 { 5, 131, 278, 184, 307, 81, 8, 177, 297, 281, 191, 85, 114, 286, 163, 205, 302, 252, 264, 115, 9, 306, 151, 174, 46, 87, 266, 301, 142, 101, 310, 162, 262, 201, 111, 253, 21, 156, 300, 109, 136, 104, 182, 293, 317, 50, 263, 37, 159, 290, 240, 248, 298, 211, 215, 220, 91, 329, 327, 261, 100, 265, 321, 28, 20, 285, 140, 187, 239, 233, 26, 166, 238, 48, 221, 273, 90, 208, 224, 68, 135, 296, 217, 84, 203, 305, 198, 190, 176, 40, 126, 324, 275, 24, 223, 110, 72, 194, 121, 209, 61, 149, 120, 130, 322, 129, 119, 86, 155, 268, 212, 139, 108, 196, 80, 78, 34, 66, 158, 29, 47, 282, 186, 98, 295, 199, 165, 214, 154, 197, 289, 70, 175, 161, 210, 228, 133, 311, 54, 284, 75, 234, 93, 127, 256, 218, 82, 267, 53, 254, 19, 257, 231, 192, 95, 23, 27, 77, 219, 105, 247, 2, 229, 169, 225, 18, 83, 200, 148, 107, 193, 89, 55, 71, 283, 242, 134, 56, 73, 173, 164, 14, 6, 213, 1, 160, 92, 226, 38, 49, 143, 12, 118, 291, 22, 188, 232, 31, 235, 112, 41, 304, 11, 137, 132, 259, 303, 144, 216, 189, 287, 102, 60, 276, 181, 320, 152, 10, 230, 294, 183, 323, 17, 318, 170, 271, 270, 279, 147, 171, 280, 59, 35, 117, 4, 76, 69, 202, 146, 39, 25, 51, 32, 246, 88, 204, 96, 3, 79, 167, 328, 43, 145, 330, 13, 272, 241, 227, 65, 106, 45, 67, 168, 44, 123, 116, 42, 288, 58, 33, 64, 16, 57, 207, 125, 15, 325, 113, 299, 245, 122, 179, 52, 128, 157, 195, 316, 274, 124, 309, 138, 243, 249, 97, 172, 153, 185, 94, 150, 326, 7, 222, 292, 313, 308, 269, 250, 141, 99, 277, 180, 237, 103, 244, 236, 315, 63, 258, 251, 319, 260, 74, 206, 178, 255, 314, 30, 312, 36, 62 } } } } }, 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 { "35", "1 -0.18", "10 0.29", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.17", "15 -0.15", "16 0.18", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.15", "24 0.38", "25 -0.15", "26 0.48", "3 -0.19", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "5 -0.56", "6 0.14", "7 -0.14", "8 0.14", "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 { 5, 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 { "5", "1 4 acceptor", "1 5 acceptor", "6 11 17 18 20 21 22 rings", "6 4 14 19 23 24 25 rings", "6 7 9 12 13 15 16 rings" } } }, count { heavy-atom 26, 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 } } }