PC-Compounds ::= { { id { id cid 10184054 }, 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 }, element { o, o, o, o, o, o, 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, 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 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 13, 17, 27, 35, 63, 35, 8, 8, 27, 29, 59, 33, 10, 11, 36, 37, 12, 38, 39, 13, 40, 41, 14, 42, 43, 44, 45, 19, 20, 16, 18, 46, 47, 21, 22, 23, 24, 27, 48, 49, 25, 50, 26, 51, 23, 52, 24, 53, 54, 55, 28, 56, 28, 57, 58, 30, 31, 32, 60, 34, 61, 33, 35, 34, 62 }, order { single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, 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, 59, 60, 61, 62, 63 }, conformers { { x { { 24, 10, -3 }, { 61878, 10, -4 }, { -3829, 10, -4 }, { -3557, 10, -4 }, { 3714, 10, -4 }, { 13282, 10, -4 }, { 42821, 10, -4 }, { 11777, 10, -4 }, { -2965, 10, -3 }, { -43784, 10, -4 }, { -21139, 10, -4 }, { -52189, 10, -4 }, { -7189, 10, -4 }, { -66247, 10, -4 }, { 56235, 10, -4 }, { 41462, 10, -4 }, { 13822, 10, -4 }, { 60545, 10, -4 }, { -76204, 10, -4 }, { -69301, 10, -4 }, { 34802, 10, -4 }, { 343, 10, -2 }, { 20983, 10, -4 }, { 20481, 10, -4 }, { -89217, 10, -4 }, { -82311, 10, -4 }, { 5532, 10, -3 }, { -92269, 10, -4 }, { 34966, 10, -4 }, { 22539, 10, -4 }, { 39651, 10, -4 }, { 148, 10, -2 }, { 19486, 10, -4 }, { 31912, 10, -4 }, { 187, 10, -3 }, { -30195, 10, -4 }, { -24877, 10, -4 }, { -43249, 10, -4 }, { -48597, 10, -4 }, { -2598, 10, -3 }, { -20352, 10, -4 }, { -47485, 10, -4 }, { -52508, 10, -4 }, { -7825, 10, -4 }, { -2553, 10, -4 }, { 6039, 10, -3 }, { 60821, 10, -4 }, { 57088, 10, -4 }, { 71486, 10, -4 }, { -73944, 10, -4 }, { -61624, 10, -4 }, { 40265, 10, -4 }, { 39365, 10, -4 }, { 15844, 10, -4 }, { 15327, 10, -4 }, { -96969, 10, -4 }, { -84689, 10, -4 }, { -102399, 10, -4 }, { 38694, 10, -4 }, { 19122, 10, -4 }, { 49157, 10, -4 }, { 35688, 10, -4 }, { -12532, 10, -4 } }, y { { 35247, 10, -4 }, { -2636, 10, -4 }, { -14951, 10, -4 }, { -37617, 10, -4 }, { -43806, 10, -4 }, { -5583, 10, -3 }, { -58, 10, -3 }, { -45019, 10, -4 }, { 13392, 10, -4 }, { 13309, 10, -4 }, { 2446, 10, -3 }, { 2001, 10, -4 }, { 24879, 10, -4 }, { 2041, 10, -4 }, { 28224, 10, -4 }, { 30082, 10, -4 }, { 33548, 10, -4 }, { 15702, 10, -4 }, { 9362, 10, -4 }, { -5247, 10, -4 }, { 37397, 10, -4 }, { 24499, 10, -4 }, { 3913, 10, -3 }, { 26232, 10, -4 }, { 9395, 10, -4 }, { -5214, 10, -4 }, { 3005, 10, -4 }, { 2107, 10, -4 }, { -11731, 10, -4 }, { -13841, 10, -4 }, { -20621, 10, -4 }, { -2484, 10, -3 }, { -3373, 10, -3 }, { -3162, 10, -3 }, { -26731, 10, -4 }, { 14796, 10, -4 }, { 3677, 10, -4 }, { 1218, 10, -3 }, { 22979, 10, -4 }, { 34208, 10, -4 }, { 23019, 10, -4 }, { -7697, 10, -4 }, { 29, 10, -2 }, { 26907, 10, -4 }, { 15052, 10, -4 }, { 27788, 10, -4 }, { 37052, 10, -4 }, { 16241, 10, -4 }, { 15101, 10, -4 }, { 15094, 10, -4 }, { -10976, 10, -4 }, { 41774, 10, -4 }, { 18866, 10, -4 }, { 44827, 10, -4 }, { 21957, 10, -4 }, { 15099, 10, -4 }, { -10883, 10, -4 }, { 2135, 10, -4 }, { 5336, 10, -4 }, { -6866, 10, -4 }, { -19662, 10, -4 }, { -38471, 10, -4 }, { -16296, 10, -4 } }, z { { 2106, 10, -4 }, { 651, 10, -3 }, { -1579, 10, -3 }, { -14117, 10, -4 }, { 17521, 10, -4 }, { 1843, 10, -4 }, { -7093, 10, -4 }, { 8004, 10, -4 }, { 8479, 10, -4 }, { 2631, 10, -4 }, { 2293, 10, -4 }, { 8602, 10, -4 }, { 8367, 10, -4 }, { 3166, 10, -4 }, { -944, 10, -4 }, { -142, 10, -4 }, { 1369, 10, -4 }, { -8744, 10, -4 }, { 9633, 10, -4 }, { -8328, 10, -4 }, { -9976, 10, -4 }, { 10446, 10, -4 }, { -9222, 10, -4 }, { 11202, 10, -4 }, { 4605, 10, -4 }, { -13356, 10, -4 }, { -2206, 10, -4 }, { -6889, 10, -4 }, { -3344, 10, -4 }, { -932, 10, -3 }, { 633, 10, -3 }, { -5622, 10, -4 }, { 4052, 10, -4 }, { 10028, 10, -4 }, { -12092, 10, -4 }, { 19342, 10, -4 }, { 6705, 10, -4 }, { -8271, 10, -4 }, { 4571, 10, -4 }, { 368, 10, -3 }, { -8556, 10, -4 }, { 6534, 10, -4 }, { 19536, 10, -4 }, { 19121, 10, -4 }, { 6779, 10, -4 }, { 9213, 10, -4 }, { -5582, 10, -4 }, { -19138, 10, -4 }, { -9059, 10, -4 }, { 18585, 10, -4 }, { -13463, 10, -4 }, { -18289, 10, -4 }, { 1824, 10, -3 }, { -16916, 10, -4 }, { 19751, 10, -4 }, { 9637, 10, -4 }, { -22309, 10, -4 }, { -10806, 10, -4 }, { -14272, 10, -4 }, { -16935, 10, -4 }, { 11382, 10, -4 }, { 17582, 10, -4 }, { -20113, 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 "009B657600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1049421, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66114, 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 { "10316853 100 18413109485236501704", "11204353 107 18337678632759677267", "11973864 48 18042128812919474651", "12522641 33 18338516469136169768", "1361 2 18410576197197174825", "14918310 93 17967525774787214973", "15119646 104 18342742918924001697", "15264996 74 17772471441947389758", "15483637 11 17905332084540597306", "15890870 6 18409172134287093188", "17852330 134 18265879291390325765", "20156587 191 18044369441175459749", "21133410 52 18121499060634920826", "21133410 62 18335125467336690245", "5309563 4 18267869389001066296" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67511, 10, -2 }, { 215, 10, -1 }, { 684, 10, -2 }, { 128, 10, -2 }, { 6193, 10, -2 }, { 599, 10, -2 }, { -7, 10, -2 }, { -834, 10, -2 }, { -222, 10, -2 }, { -1007, 10, -2 }, { 74, 10, -2 }, { 32, 10, -2 }, { 46, 10, -2 }, { -191, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1430751, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3743, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 265, 26, 249, 128, 9, 17, 164, 223, 54, 45, 234, 95, 238, 220, 8, 74, 250, 84, 109, 6, 28, 232, 116, 115, 177, 262, 77, 257, 7, 192, 98, 258, 221, 36, 56, 149, 247, 281, 208, 174, 166, 230, 190, 63, 295, 124, 53, 3, 292, 304, 61, 118, 156, 23, 46, 246, 141, 59, 173, 195, 269, 161, 213, 78, 5, 169, 309, 42, 310, 31, 219, 151, 236, 194, 27, 270, 80, 182, 237, 85, 175, 12, 191, 138, 68, 62, 256, 199, 251, 106, 206, 92, 235, 148, 65, 14, 43, 243, 48, 145, 303, 97, 267, 259, 165, 113, 2, 126, 81, 252, 76, 49, 301, 29, 38, 305, 186, 285, 172, 185, 104, 13, 216, 32, 11, 200, 130, 266, 248, 211, 157, 263, 93, 197, 86, 153, 227, 254, 178, 224, 134, 114, 132, 272, 287, 67, 214, 87, 101, 100, 271, 55, 196, 58, 233, 278, 75, 25, 18, 30, 244, 155, 37, 119, 212, 203, 240, 218, 140, 167, 158, 152, 163, 89, 229, 121, 34, 105, 207, 187, 297, 83, 209, 19, 296, 217, 276, 180, 90, 129, 260, 127, 189, 176, 57, 308, 298, 294, 215, 88, 107, 231, 299, 125, 122, 280, 302, 210, 253, 73, 22, 111, 94, 277, 239, 139, 222, 193, 137, 143, 204, 307, 242, 255, 40, 136, 103, 144, 82, 64, 170, 183, 188, 293, 117, 44, 284, 52, 112, 181, 282, 147, 91, 66, 268, 160, 35, 102, 69, 171, 264, 79, 279, 179, 273, 60, 131, 71, 4, 168, 201, 108, 39, 245, 261, 10, 47, 41, 135, 286, 154, 300, 72, 202, 142, 123, 288, 291, 184, 133, 21, 159, 24, 198, 70, 96, 226, 146, 150, 241, 275, 16, 228, 283, 51, 306, 110, 205, 120, 274, 290, 99, 20, 289, 225, 50, 162, 33, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.36", "12 0.14", "13 0.28", "14 -0.14", "15 0.14", "16 -0.14", "17 0.08", "18 0.06", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.57", "28 -0.15", "29 0.12", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.09", "33 0.13", "34 -0.15", "35 0.63", "4 -0.57", "5 -0.52", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.37", "6 -0.52", "60 0.15", "61 0.15", "62 0.15", "63 0.5", "7 -0.55", "8 0.91" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 14, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "3 3 4 35 anion", "4 9 10 11 12 hydrophobe", "6 14 19 20 25 26 28 rings", "6 16 17 21 22 23 24 rings", "6 29 30 31 32 33 34 rings" } } }, count { heavy-atom 35, 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 } } }