PC-Compounds ::= { { id { id cid 72200983 }, 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 }, 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, 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 }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 20, 22, 22, 23, 24, 24 }, aid2 { 14, 16, 24, 54, 21, 25, 25, 7, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 15, 40, 41, 42, 43, 44, 45, 46, 17, 19, 18, 47, 21, 22, 23, 48, 21, 24, 49, 50, 23, 51, 52, 25, 53 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 24, above 2, top 20, bottom 25, below 53, parity any, 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 }, conformers { { x { { -6825, 10, -4 }, { -47718, 10, -4 }, { -57733, 10, -4 }, { -30994, 10, -4 }, { -51396, 10, -4 }, { 49126, 10, -4 }, { 63937, 10, -4 }, { 39882, 10, -4 }, { 7324, 10, -3 }, { 25205, 10, -4 }, { 87926, 10, -4 }, { 15962, 10, -4 }, { 97258, 10, -4 }, { 1313, 10, -4 }, { 111861, 10, -4 }, { -19563, 10, -4 }, { -26228, 10, -4 }, { -39188, 10, -4 }, { -25862, 10, -4 }, { -39154, 10, -4 }, { -46137, 10, -4 }, { -45486, 10, -4 }, { -38822, 10, -4 }, { -47779, 10, -4 }, { -42825, 10, -4 }, { 46253, 10, -4 }, { 47719, 10, -4 }, { 6544, 10, -3 }, { 66672, 10, -4 }, { 42561, 10, -4 }, { 41329, 10, -4 }, { 70896, 10, -4 }, { 71495, 10, -4 }, { 2249, 10, -3 }, { 23805, 10, -4 }, { 89732, 10, -4 }, { 90155, 10, -4 }, { 17195, 10, -4 }, { 18787, 10, -4 }, { 9537, 10, -3 }, { 95251, 10, -4 }, { -1196, 10, -4 }, { -113, 10, -4 }, { 114169, 10, -4 }, { 114271, 10, -4 }, { 118357, 10, -4 }, { -21419, 10, -4 }, { -20719, 10, -4 }, { -30032, 10, -4 }, { -3652, 10, -3 }, { -55576, 10, -4 }, { -43722, 10, -4 }, { -5818, 10, -3 }, { -51403, 10, -4 } }, y { { 25821, 10, -4 }, { -28647, 10, -4 }, { 54, 10, -4 }, { -41263, 10, -4 }, { -42616, 10, -4 }, { -847, 10, -4 }, { 2977, 10, -4 }, { 1107, 10, -3 }, { -9032, 10, -4 }, { 673, 10, -3 }, { -4722, 10, -4 }, { 18594, 10, -4 }, { -16738, 10, -4 }, { 14454, 10, -4 }, { -12531, 10, -4 }, { 25551, 10, -4 }, { 13388, 10, -4 }, { 13121, 10, -4 }, { 37448, 10, -4 }, { -12714, 10, -4 }, { 439, 10, -4 }, { 25017, 10, -4 }, { 37181, 10, -4 }, { -2518, 10, -3 }, { -37555, 10, -4 }, { -5711, 10, -4 }, { -827, 10, -3 }, { 10052, 10, -4 }, { 8249, 10, -4 }, { 15757, 10, -4 }, { 18608, 10, -4 }, { -14072, 10, -4 }, { -16271, 10, -4 }, { 2209, 10, -4 }, { -948, 10, -4 }, { 2371, 10, -4 }, { 514, 10, -4 }, { 26294, 10, -4 }, { 23373, 10, -4 }, { -23929, 10, -4 }, { -21876, 10, -4 }, { 9728, 10, -4 }, { 7189, 10, -4 }, { -5561, 10, -4 }, { -7661, 10, -4 }, { -21274, 10, -4 }, { 4204, 10, -4 }, { 46952, 10, -4 }, { -13641, 10, -4 }, { -11931, 10, -4 }, { 25079, 10, -4 }, { 46445, 10, -4 }, { -23222, 10, -4 }, { -21121, 10, -4 } }, z { { -9122, 10, -4 }, { 15857, 10, -4 }, { 8742, 10, -4 }, { -3271, 10, -4 }, { -13435, 10, -4 }, { -141, 10, -4 }, { 57, 10, -3 }, { -2733, 10, -4 }, { 2422, 10, -4 }, { -3041, 10, -4 }, { 2334, 10, -4 }, { -5932, 10, -4 }, { 3798, 10, -4 }, { -6615, 10, -4 }, { 3377, 10, -4 }, { -4056, 10, -4 }, { -2564, 10, -4 }, { 2586, 10, -4 }, { -396, 10, -4 }, { 86, 10, -4 }, { 414, 10, -3 }, { 6246, 10, -4 }, { 4757, 10, -4 }, { 2012, 10, -4 }, { -5621, 10, -4 }, { 9265, 10, -4 }, { -8097, 10, -4 }, { 8818, 10, -4 }, { -8656, 10, -4 }, { -12279, 10, -4 }, { 5099, 10, -4 }, { 11874, 10, -4 }, { -563, 10, -3 }, { 6574, 10, -4 }, { -10747, 10, -4 }, { 10503, 10, -4 }, { -7043, 10, -4 }, { 1787, 10, -4 }, { -15397, 10, -4 }, { -4258, 10, -4 }, { 13271, 10, -4 }, { 2973, 10, -4 }, { -14701, 10, -4 }, { 11496, 10, -4 }, { -6126, 10, -4 }, { 4456, 10, -4 }, { -5729, 10, -4 }, { -1534, 10, -4 }, { 6103, 10, -4 }, { -10527, 10, -4 }, { 10282, 10, -4 }, { 7607, 10, -4 }, { -856, 10, -4 }, { 2079, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "044DB31700000001" }, { 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 { 441024, 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 { 4573, 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 { "100830 39 18411699868516728082", "10100884 174 18334574694138415794", "11103572 155 18267020562694988958", "11135609 99 18408042931360710436", "11963148 33 18188484667678998778", "12174731 88 18267025132091630071", "12643181 29 18409446960163987973", "12838863 1 18200587138031436975", "14178184 131 18271803549470132942", "14344974 204 18342740754134157414", "14844126 61 18409737270574138145", "16989713 51 18260543412313884196", "17324776 126 17839448226576443502", "18608769 82 18411135802336046448", "19611394 137 18201719561819262224", "20580484 66 18334574630083236330", "21362267 20 18337950096753456426", "23523787 8 17756101711307547157", "397830 11 18272642490106732208", "484985 159 18336255804561596565", "57676310 1 13867870691082478450", "59521270 166 17969217846580028133", "6691757 9 18270684165271420673", "68570916 9 18335426785938416988", "9953998 17 18271526411983032216" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48514, 10, -2 }, { 2826, 10, -2 }, { 544, 10, -2 }, { 9, 10, -1 }, { 10628, 10, -2 }, { 41, 10, -1 }, { -4, 10, -2 }, { 1994, 10, -2 }, { -601, 10, -2 }, { -1513, 10, -2 }, { 83, 10, -2 }, { -86, 10, -2 }, { 32, 10, -2 }, { -162, 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 { 960105, 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 { 2888, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 109, 86, 69, 83, 6, 122, 57, 96, 131, 39, 100, 91, 77, 102, 50, 72, 55, 81, 104, 95, 82, 43, 76, 97, 106, 108, 52, 56, 79, 7, 40, 101, 24, 66, 61, 62, 28, 48, 36, 23, 3, 125, 2, 74, 16, 107, 80, 110, 71, 73, 89, 41, 63, 117, 53, 31, 38, 90, 93, 127, 85, 65, 17, 118, 19, 18, 75, 29, 78, 35, 113, 59, 15, 88, 46, 105, 129, 30, 60, 128, 112, 124, 11, 120, 116, 94, 54, 21, 67, 58, 87, 10, 121, 14, 51, 8, 64, 20, 22, 92, 119, 45, 25, 111, 130, 5, 9, 115, 123, 103, 12, 84, 49, 13, 68, 37, 34, 47, 33, 44, 70, 99, 126, 42, 98, 32, 27, 114, 26, 4 } } } } }, 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 { "21", "1 -0.36", "14 0.28", "16 0.08", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.68", "20 0.06", "21 0.42", "22 -0.15", "23 -0.15", "24 0.17", "25 0.91", "3 -0.57", "4 -0.9", "47 0.15", "48 0.15", "5 -0.9", "51 0.15", "52 0.15", "54 0.4" } }, { 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 { 14, 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 { "9", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "6 16 17 18 19 22 23 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }