PC-Compounds ::= { { id { id cid 10761489 }, 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 }, element { 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, 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 }, { aid 5, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27 }, aid2 { 8, 13, 17, 48, 4, 27, 5, 7, 8, 9, 28, 10, 11, 29, 14, 15, 16, 30, 31, 12, 32, 33, 13, 17, 16, 19, 18, 34, 35, 36, 37, 38, 39, 40, 21, 20, 41, 42, 43, 44, 21, 22, 45, 23, 46, 47, 24, 49, 25, 50, 26, 51, 52, 27, 53, 54, 55, 56 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 8, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 10, bottom 11, below 29, parity any, type tetrahedral }, planar { left 23, ltop 22, lbottom 49, right 24, rtop 25, rbottom 50, 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, 56 }, conformers { { x { { -4162, 10, -4 }, { -18295, 10, -4 }, { 38632, 10, -4 }, { 28116, 10, -4 }, { 18443, 10, -4 }, { -27091, 10, -4 }, { -26666, 10, -4 }, { -17759, 10, -4 }, { -41698, 10, -4 }, { -34163, 10, -4 }, { -12367, 10, -4 }, { -47336, 10, -4 }, { -2191, 10, -4 }, { -21619, 10, -4 }, { -1724, 10, -3 }, { -50708, 10, -4 }, { -9007, 10, -4 }, { 11053, 10, -4 }, { -56476, 10, -4 }, { 14238, 10, -4 }, { 4192, 10, -4 }, { 28343, 10, -4 }, { 35993, 10, -4 }, { 46672, 10, -4 }, { 52354, 10, -4 }, { 58987, 10, -4 }, { 49755, 10, -4 }, { -23005, 10, -4 }, { -31936, 10, -4 }, { -42119, 10, -4 }, { -45799, 10, -4 }, { -27892, 10, -4 }, { -36487, 10, -4 }, { -21692, 10, -4 }, { -1425, 10, -3 }, { -31433, 10, -4 }, { -14424, 10, -4 }, { -26805, 10, -4 }, { -9581, 10, -4 }, { -60383, 10, -4 }, { 18833, 10, -4 }, { -59236, 10, -4 }, { -65722, 10, -4 }, { -51507, 10, -4 }, { 6658, 10, -4 }, { 33174, 10, -4 }, { 2837, 10, -3 }, { -13938, 10, -4 }, { 32733, 10, -4 }, { 51772, 10, -4 }, { 44791, 10, -4 }, { 59949, 10, -4 }, { 67634, 10, -4 }, { 6291, 10, -3 }, { 46175, 10, -4 }, { 55418, 10, -4 } }, y { { -1353, 10, -3 }, { 32334, 10, -4 }, { -20967, 10, -4 }, { -23123, 10, -4 }, { -25123, 10, -4 }, { -11063, 10, -4 }, { 4266, 10, -4 }, { -18019, 10, -4 }, { -15944, 10, -4 }, { 10904, 10, -4 }, { 8965, 10, -4 }, { 4318, 10, -4 }, { -116, 10, -4 }, { -15884, 10, -4 }, { -33168, 10, -4 }, { -7718, 10, -4 }, { 2255, 10, -3 }, { 4202, 10, -4 }, { 11987, 10, -4 }, { 17673, 10, -4 }, { 26862, 10, -4 }, { 2224, 10, -3 }, { 22158, 10, -4 }, { 14391, 10, -4 }, { 4786, 10, -4 }, { -7414, 10, -4 }, { -15566, 10, -4 }, { -13299, 10, -4 }, { 697, 10, -3 }, { -26315, 10, -4 }, { -15787, 10, -4 }, { 10965, 10, -4 }, { 21306, 10, -4 }, { -5295, 10, -4 }, { -20623, 10, -4 }, { -20111, 10, -4 }, { -3522, 10, -3 }, { -38069, 10, -4 }, { -37939, 10, -4 }, { -1204, 10, -3 }, { -3005, 10, -4 }, { 21551, 10, -4 }, { 6521, 10, -4 }, { 13984, 10, -4 }, { 37413, 10, -4 }, { 1663, 10, -3 }, { 32585, 10, -4 }, { 41014, 10, -4 }, { 29016, 10, -4 }, { 15404, 10, -4 }, { 1078, 10, -4 }, { 10041, 10, -4 }, { -4119, 10, -4 }, { -13877, 10, -4 }, { -9449, 10, -4 }, { -23906, 10, -4 } }, z { { -9302, 10, -4 }, { -972, 10, -4 }, { 4184, 10, -4 }, { 10476, 10, -4 }, { 16182, 10, -4 }, { -896, 10, -4 }, { -2557, 10, -4 }, { -1113, 10, -3 }, { -1098, 10, -4 }, { 9235, 10, -4 }, { -4156, 10, -4 }, { 12564, 10, -4 }, { -7392, 10, -4 }, { -25872, 10, -4 }, { -8498, 10, -4 }, { 7644, 10, -4 }, { -2947, 10, -4 }, { -8753, 10, -4 }, { 21661, 10, -4 }, { -726, 10, -3 }, { -4431, 10, -4 }, { -8828, 10, -4 }, { 4161, 10, -4 }, { 6512, 10, -4 }, { -3525, 10, -4 }, { 2987, 10, -4 }, { 12013, 10, -4 }, { 9103, 10, -4 }, { -11823, 10, -4 }, { 2414, 10, -4 }, { -11251, 10, -4 }, { 18245, 10, -4 }, { 677, 10, -3 }, { -28635, 10, -4 }, { -3247, 10, -3 }, { -28208, 10, -4 }, { 1895, 10, -4 }, { -10555, 10, -4 }, { -14732, 10, -4 }, { 10061, 10, -4 }, { -1116, 10, -3 }, { 17106, 10, -4 }, { 23799, 10, -4 }, { 3121, 10, -3 }, { -3476, 10, -4 }, { -16881, 10, -4 }, { -12542, 10, -4 }, { -514, 10, -4 }, { 11945, 10, -4 }, { 16058, 10, -4 }, { -10493, 10, -4 }, { -9438, 10, -4 }, { 8886, 10, -4 }, { -4968, 10, -4 }, { 20385, 10, -4 }, { 16323, 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 "00A4351100000004" }, { 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 { 612391, 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 { 30492, 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 { "10369192 42 16552800828702454048", "12107183 9 18343026575137210176", "12422481 6 18342465789831247641", "12467345 10 18413672409214047002", "12553582 1 18335405881909963694", "12596602 18 17917434263067302856", "12633257 1 17775282772635958584", "13140716 1 18341335590493187390", "13551218 46 18409169913155926777", "13583140 156 18114173086702075285", "14784336 7 17840012276557332479", "14840074 17 18408326579263564946", "15420108 30 18202007603879530599", "15537594 2 18335988640358029916", "16067690 210 16486970678954902986", "16110190 28 18412267233205932410", "16120349 21 18271816670552289644", "1813 80 17530962518763481060", "20554085 129 16629969824569549915", "21421861 104 18408891732930848052", "25147074 1 18271804679003775159", "2838139 119 13686026349697504723", "3117164 225 18272091638121180545", "338550 245 18260833696168473588", "3633792 109 18261938727246196895", "392239 28 18113896048664341778", "463206 1 18263644120829484578", "5104073 3 18271530913013442848", "513202 73 17894909594672432149", "56633871 153 18413107260295424574", "6823239 73 18059587837148680998", "7097593 13 18338515360342627325" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52897, 10, -2 }, { 1198, 10, -2 }, { 357, 10, -2 }, { 158, 10, -2 }, { 613, 10, -2 }, { 33, 10, -2 }, { 5, 10, -2 }, { 102, 10, -2 }, { -635, 10, -2 }, { 73, 10, -2 }, { 19, 10, -2 }, { -118, 10, -2 }, { 55, 10, -2 }, { -259, 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 { 1110178, 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 { 2957, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 341, 279, 156, 192, 71, 732, 22, 266, 55, 745, 282, 663, 364, 21, 67, 242, 9, 23, 123, 485, 461, 704, 186, 323, 167, 209, 157, 33, 590, 300, 654, 596, 82, 480, 211, 95, 125, 36, 326, 488, 536, 315, 129, 320, 121, 687, 126, 267, 111, 585, 249, 37, 594, 646, 43, 377, 710, 298, 34, 684, 6, 760, 626, 286, 40, 29, 619, 757, 251, 2, 259, 676, 158, 79, 116, 91, 625, 356, 127, 540, 76, 379, 66, 610, 648, 7, 80, 97, 52, 445, 693, 700, 92, 54, 305, 330, 294, 223, 3, 495, 402, 12, 491, 424, 152, 277, 494, 57, 139, 469, 26, 238, 63, 453, 177, 30, 538, 288, 479, 142, 297, 506, 50, 213, 171, 181, 437, 398, 11, 18, 620, 703, 586, 14, 496, 261, 439, 113, 17, 68, 200, 523, 99, 723, 218, 81, 1, 353, 318, 109, 316, 283, 737, 378, 338, 535, 400, 661, 425, 415, 699, 584, 725, 369, 248, 98, 622, 51, 387, 489, 226, 88, 296, 435, 5, 509, 72, 354, 31 } } } } }, 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 { "29", "1 -0.36", "10 0.14", "11 -0.14", "12 -0.28", "13 0.08", "16 -0.29", "17 0.08", "18 -0.15", "19 0.14", "2 -0.53", "20 -0.14", "21 -0.15", "22 0.28", "23 -0.29", "24 -0.29", "25 0.14", "27 0.25", "3 -0.56", "4 0.69", "40 0.15", "41 0.15", "45 0.15", "48 0.45", "49 0.15", "5 -0.37", "50 0.15", "7 0.14", "8 0.28", "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 { 68, 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 { "6", "1 1 acceptor", "1 2 donor", "3 8 14 15 hydrophobe", "6 1 6 7 8 11 13 rings", "6 11 13 17 18 20 21 rings", "6 6 7 9 10 12 16 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }