PC-Compounds ::= { { id { id cid 53361774 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 13, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 34, 34, 34, 35, 36, 36, 37, 37, 38 }, aid2 { 11, 14, 33, 35, 38, 8, 9, 11, 11, 13, 14, 33, 34, 62, 12, 39, 40, 10, 17, 14, 21, 18, 19, 20, 41, 42, 16, 25, 26, 43, 22, 23, 24, 44, 22, 45, 23, 46, 28, 29, 27, 47, 48, 49, 27, 50, 51, 52, 53, 54, 55, 56, 57, 31, 58, 32, 59, 31, 32, 33, 60, 61, 35, 63, 64, 36, 37, 65, 38, 66, 67 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 17425, 10, -4 }, { 29031, 10, -4 }, { -50229, 10, -4 }, { -5255, 10, -3 }, { 32188, 10, -4 }, { 22764, 10, -4 }, { -43973, 10, -4 }, { 33587, 10, -4 }, { 39501, 10, -4 }, { 38423, 10, -4 }, { 23684, 10, -4 }, { 25755, 10, -4 }, { 13745, 10, -4 }, { 29733, 10, -4 }, { 3446, 10, -4 }, { 11213, 10, -4 }, { 47935, 10, -4 }, { 11936, 10, -4 }, { 32305, 10, -4 }, { -635, 10, -4 }, { 45552, 10, -4 }, { 4664, 10, -4 }, { 25034, 10, -4 }, { 55038, 10, -4 }, { -6866, 10, -4 }, { -3532, 10, -4 }, { 53848, 10, -4 }, { -973, 10, -3 }, { -4901, 10, -4 }, { -27357, 10, -4 }, { -2309, 10, -3 }, { -18263, 10, -4 }, { -41285, 10, -4 }, { -57249, 10, -4 }, { -60665, 10, -4 }, { -7062, 10, -3 }, { -68486, 10, -4 }, { -57378, 10, -4 }, { 44219, 10, -4 }, { 29891, 10, -4 }, { 15361, 10, -4 }, { 16132, 10, -4 }, { 10368, 10, -4 }, { 49777, 10, -4 }, { 6631, 10, -4 }, { 4302, 10, -3 }, { 44767, 10, -4 }, { -6092, 10, -4 }, { 30286, 10, -4 }, { 61583, 10, -4 }, { -2031, 10, -4 }, { -11706, 10, -4 }, { -14715, 10, -4 }, { -8334, 10, -4 }, { 37, 10, -2 }, { -11254, 10, -4 }, { 59379, 10, -4 }, { -6554, 10, -4 }, { 1984, 10, -4 }, { -30008, 10, -4 }, { -21222, 10, -4 }, { -36333, 10, -4 }, { -64553, 10, -4 }, { -5755, 10, -3 }, { -78442, 10, -4 }, { -74311, 10, -4 }, { -51934, 10, -4 } }, y { { 12942, 10, -4 }, { 36466, 10, -4 }, { 2638, 10, -3 }, { -13864, 10, -4 }, { 3259, 10, -4 }, { 24768, 10, -4 }, { 142, 10, -2 }, { -8672, 10, -4 }, { 3991, 10, -4 }, { 15301, 10, -4 }, { 13584, 10, -4 }, { -20276, 10, -4 }, { 35524, 10, -4 }, { 2647, 10, -3 }, { -53355, 10, -4 }, { -41838, 10, -4 }, { -642, 10, -3 }, { -19239, 10, -4 }, { -32094, 10, -4 }, { 3207, 10, -3 }, { 1624, 10, -3 }, { -3002, 10, -3 }, { -42876, 10, -4 }, { -5505, 10, -4 }, { -58773, 10, -4 }, { -50004, 10, -4 }, { 5825, 10, -4 }, { 31724, 10, -4 }, { 29209, 10, -4 }, { 25654, 10, -4 }, { 28517, 10, -4 }, { 26003, 10, -4 }, { 22301, 10, -4 }, { 9819, 10, -4 }, { -3469, 10, -4 }, { -7619, 10, -4 }, { -21454, 10, -4 }, { -2477, 10, -3 }, { -10974, 10, -4 }, { -6631, 10, -4 }, { 37469, 10, -4 }, { 44868, 10, -4 }, { -61621, 10, -4 }, { -15314, 10, -4 }, { -10157, 10, -4 }, { -33211, 10, -4 }, { 25015, 10, -4 }, { -28995, 10, -4 }, { -52027, 10, -4 }, { -13618, 10, -4 }, { -61411, 10, -4 }, { -6778, 10, -3 }, { -51446, 10, -4 }, { -58925, 10, -4 }, { -46327, 10, -4 }, { -42335, 10, -4 }, { 6567, 10, -4 }, { 33917, 10, -4 }, { 29571, 10, -4 }, { 28254, 10, -4 }, { 24166, 10, -4 }, { 10446, 10, -4 }, { 1737, 10, -3 }, { 9028, 10, -4 }, { -1462, 10, -4 }, { -28167, 10, -4 }, { -3396, 10, -3 } }, z { { -24991, 10, -4 }, { 13386, 10, -4 }, { -7553, 10, -4 }, { 12011, 10, -4 }, { -10026, 10, -4 }, { -5776, 10, -4 }, { 11159, 10, -4 }, { -18375, 10, -4 }, { 2192, 10, -4 }, { 10299, 10, -4 }, { -14349, 10, -4 }, { -12952, 10, -4 }, { -982, 10, -3 }, { 6271, 10, -4 }, { 2564, 10, -4 }, { -286, 10, -3 }, { 6463, 10, -4 }, { -1137, 10, -3 }, { -9485, 10, -4 }, { -7234, 10, -4 }, { 22356, 10, -4 }, { -6325, 10, -4 }, { -4439, 10, -4 }, { 18463, 10, -4 }, { -7518, 10, -4 }, { 15882, 10, -4 }, { 2641, 10, -3 }, { -17805, 10, -4 }, { 5735, 10, -4 }, { -2438, 10, -4 }, { -15407, 10, -4 }, { 8132, 10, -4 }, { 66, 10, -4 }, { 14825, 10, -4 }, { 8727, 10, -4 }, { 189, 10, -4 }, { -1906, 10, -4 }, { 55, 10, -2 }, { -19768, 10, -4 }, { -28504, 10, -4 }, { -20499, 10, -4 }, { -461, 10, -3 }, { 4675, 10, -4 }, { 615, 10, -4 }, { -14073, 10, -4 }, { -10882, 10, -4 }, { 28721, 10, -4 }, { -5186, 10, -4 }, { -1839, 10, -4 }, { 21518, 10, -4 }, { -1699, 10, -3 }, { -359, 10, -3 }, { -9685, 10, -4 }, { 20048, 10, -4 }, { 23246, 10, -4 }, { 14645, 10, -4 }, { 35724, 10, -4 }, { -27964, 10, -4 }, { 14125, 10, -4 }, { -23787, 10, -4 }, { 18419, 10, -4 }, { 16679, 10, -4 }, { 11733, 10, -4 }, { 25741, 10, -4 }, { -4014, 10, -4 }, { -8047, 10, -4 }, { 7107, 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 "032E3C6E00000001" }, { 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 { 949391, 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 { 55848, 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 { "10439779 11 17907293608889849247", "10794284 68 17901111038750291360", "11285246 1 17034470071502358475", "13561361 72 18410012147694961827", "1361 2 18338526347486226883", "14537116 161 8213880149892820083", "15320291 9 17618505828077995135", "15320467 1 18409740573351604743", "15444296 8 16154255118567601854", "15773879 53 17765993188062189095", "17909252 39 17761779468461164210", "19611394 137 17474095511230040602", "20028762 73 18411701014998735131", "20764821 26 18118711879338870075", "21133410 58 18046617083191244183", "23572383 38 18336260129377905005", "25222932 49 17968085413869393376", "354706 109 18267281266718791769", "373842 8 18265621064412055107", "437795 96 18191578645605527407", "50080093 196 18270111461294374111", "50742298 180 17970349424264740443", "6176135 31 18411425033612322067", "86090 222 18341058423579619272" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 7436, 10, -1 }, { 1427, 10, -2 }, { 808, 10, -2 }, { 201, 10, -2 }, { 2323, 10, -2 }, { 1052, 10, -2 }, { 27, 10, -2 }, { 46, 10, -2 }, { 737, 10, -2 }, { -3, 10, -2 }, { -103, 10, -2 }, { -222, 10, -2 }, { -73, 10, -2 }, { 21, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1627978, 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 { 4006, 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 { 1, 134, 162, 145, 270, 208, 120, 181, 265, 226, 70, 125, 137, 191, 252, 110, 41, 192, 126, 258, 66, 32, 279, 165, 199, 172, 47, 7, 71, 266, 215, 235, 219, 104, 35, 135, 253, 203, 109, 285, 168, 286, 194, 173, 102, 221, 251, 163, 49, 176, 106, 230, 278, 269, 93, 263, 103, 130, 218, 148, 276, 86, 101, 182, 167, 150, 9, 209, 261, 213, 232, 133, 121, 156, 98, 183, 77, 212, 58, 84, 281, 108, 188, 36, 210, 29, 87, 282, 234, 60, 193, 237, 227, 149, 202, 142, 236, 200, 166, 13, 23, 256, 272, 280, 34, 206, 195, 262, 243, 164, 169, 48, 139, 170, 100, 122, 25, 249, 174, 207, 97, 91, 59, 155, 254, 15, 17, 53, 107, 248, 233, 242, 157, 179, 231, 267, 186, 129, 220, 131, 154, 92, 274, 88, 28, 42, 26, 153, 284, 225, 90, 63, 114, 76, 30, 247, 79, 78, 6, 175, 216, 229, 95, 238, 268, 160, 52, 37, 204, 177, 119, 132, 85, 228, 112, 211, 44, 196, 184, 161, 99, 80, 67, 51, 5, 223, 277, 151, 198, 197, 45, 240, 217, 287, 31, 38, 111, 65, 255, 180, 11, 259, 144, 27, 75, 159, 113, 56, 190, 83, 245, 62, 264, 171, 24, 205, 141, 147, 214, 81, 115, 283, 69, 260, 143, 82, 19, 4, 250, 136, 21, 116, 222, 40, 187, 138, 124, 105, 50, 57, 3, 73, 146, 244, 273, 275, 128, 96, 224, 20, 46, 39, 178, 158, 54, 43, 94, 241, 189, 2, 10, 55, 14, 12, 257, 89, 271, 72, 18, 152, 185, 74, 246, 68, 64, 123, 201, 117, 8, 22, 33, 288, 61, 16, 118, 127, 140, 239 } } } } }, 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 { "52", "1 -0.57", "10 0.09", "11 0.69", "12 -0.14", "13 0.44", "14 0.54", "15 0.14", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.09", "31 -0.15", "32 -0.15", "33 0.54", "34 0.48", "35 -0.04", "36 -0.15", "37 -0.15", "38 -0.01", "4 -0.28", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.42", "60 0.15", "61 0.15", "62 0.37", "65 0.15", "66 0.15", "67 0.15", "7 -0.73", "8 0.44", "9 0.12" } }, { 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 { 9, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 15 25 26 hydrophobe", "5 4 35 36 37 38 rings", "6 12 16 18 19 22 23 rings", "6 20 28 29 30 31 32 rings", "6 5 6 9 10 11 14 rings", "6 9 10 17 21 24 27 rings" } } }, count { heavy-atom 38, 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 2 } } }