PC-Compounds ::= { { id { id cid 6915922 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13 }, aid2 { 12, 3, 4, 14, 15, 5, 16, 17, 6, 18, 19, 7, 20, 21, 8, 22, 23, 9, 24, 25, 11, 12, 26, 10, 27, 28, 13, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, order { 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, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 11, bottom 12, below 26, parity clockwise, 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 }, conformers { { x { { -46197, 10, -4 }, { -4158, 10, -4 }, { 8097, 10, -4 }, { -17723, 10, -4 }, { 21366, 10, -4 }, { -29596, 10, -4 }, { 33251, 10, -4 }, { -43076, 10, -4 }, { 46531, 10, -4 }, { 58768, 10, -4 }, { -54664, 10, -4 }, { -44582, 10, -4 }, { 71984, 10, -4 }, { -4275, 10, -4 }, { -298, 10, -3 }, { 8088, 10, -4 }, { 7203, 10, -4 }, { -18705, 10, -4 }, { -17786, 10, -4 }, { 21465, 10, -4 }, { 22276, 10, -4 }, { -29224, 10, -4 }, { -28626, 10, -4 }, { 32455, 10, -4 }, { 33034, 10, -4 }, { -4362, 10, -3 }, { 46744, 10, -4 }, { 47182, 10, -4 }, { 58706, 10, -4 }, { 5811, 10, -3 }, { -54181, 10, -4 }, { -64276, 10, -4 }, { -54569, 10, -4 }, { -44167, 10, -4 }, { 80356, 10, -4 }, { 73166, 10, -4 }, { 72558, 10, -4 } }, y { { 20484, 10, -4 }, { -6898, 10, -4 }, { 1917, 10, -4 }, { -774, 10, -4 }, { -4978, 10, -4 }, { -9958, 10, -4 }, { 4249, 10, -4 }, { -3338, 10, -4 }, { -277, 10, -3 }, { 5942, 10, -4 }, { -12531, 10, -4 }, { 9551, 10, -4 }, { -897, 10, -4 }, { -964, 10, -3 }, { -16273, 10, -4 }, { 4967, 10, -4 }, { 11092, 10, -4 }, { 868, 10, -3 }, { 1713, 10, -4 }, { -798, 10, -3 }, { -14124, 10, -4 }, { -12712, 10, -4 }, { -19248, 10, -4 }, { 13309, 10, -4 }, { 7405, 10, -4 }, { -973, 10, -4 }, { -5837, 10, -4 }, { -11946, 10, -4 }, { 8858, 10, -4 }, { 15194, 10, -4 }, { -21896, 10, -4 }, { -7747, 10, -4 }, { -14977, 10, -4 }, { 8646, 10, -4 }, { 5774, 10, -4 }, { -10011, 10, -4 }, { -3604, 10, -4 } }, z { { -493, 10, -4 }, { 744, 10, -4 }, { -1854, 10, -4 }, { -2902, 10, -4 }, { 1382, 10, -4 }, { 226, 10, -4 }, { -1468, 10, -4 }, { -2942, 10, -4 }, { 1458, 10, -4 }, { -1462, 10, -4 }, { 795, 10, -4 }, { 4843, 10, -4 }, { 1675, 10, -4 }, { 1137, 10, -3 }, { -484, 10, -3 }, { -12393, 10, -4 }, { 4091, 10, -4 }, { 2556, 10, -4 }, { -13585, 10, -4 }, { 11928, 10, -4 }, { -4601, 10, -4 }, { 10845, 10, -4 }, { -5525, 10, -4 }, { 4658, 10, -4 }, { -11969, 10, -4 }, { -13635, 10, -4 }, { 11989, 10, -4 }, { -4521, 10, -4 }, { -12032, 10, -4 }, { 4388, 10, -4 }, { -4857, 10, -4 }, { -1388, 10, -4 }, { 11476, 10, -4 }, { 1584, 10, -3 }, { -602, 10, -4 }, { -427, 10, -3 }, { 12265, 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 "0069875200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 26997, 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 { 15223, 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 { "11315181 36 17967535705220445499", "12091667 2 18343582957958807679", "13533116 47 16370711610085815584", "14123238 8 17822008722323113286", "14251718 22 18272652363386764410", "14251731 8 18202563973209948448", "14251764 46 18335137609504536790", "15501527 16 18342461405118057369", "15778101 99 18342461392338812961", "17834072 33 18343301504678252214", "17834076 25 18335701659032837418", "19433438 28 18343580780716240073", "19489759 90 18411981369041709571", "20281389 69 18411135853300972528", "20621476 66 18271253707762095753", "20621476 8 18187364281987197102", "20645477 70 16845305895066527630", "220451 1 16558752325628668278", "23402539 116 18343861126005710548", "23536379 177 18410573977168269154", "42788 4 18411699902755147134", "4463277 17 18411981373753648424", "54446538 1 18408604789975602909", "6327066 14 18118678817520162621", "8209 1 18334011713676435711" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26166, 10, -2 }, { 179, 10, -1 }, { 123, 10, -2 }, { 65, 10, -2 }, { 1757, 10, -2 }, { 43, 10, -2 }, { 1, 10, -2 }, { 124, 10, -2 }, { 82, 10, -2 }, { -213, 10, -2 }, { 4, 10, -2 }, { -5, 10, -2 }, { 0, 10, 0 }, { -22, 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 { 4703, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 169, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 307, 17, 23, 329, 115, 183, 15, 200, 120, 19, 53, 151, 282, 67, 333, 32, 144, 40, 162, 39, 278, 187, 99, 108, 47, 225, 274, 129, 27, 165, 259, 70, 331, 48, 186, 269, 56, 55, 268, 102, 30, 264, 78, 5, 297, 311, 38, 209, 64, 153, 57, 185, 285, 101, 117, 9, 13, 276, 324, 20, 146, 299, 97, 323, 8, 168, 235, 287, 16, 164, 213, 205, 181, 175, 159, 83, 271, 100, 192, 34, 122, 223, 178, 263, 173, 315, 11, 196, 81, 50, 317, 69, 18, 43, 60, 138, 128, 82, 279, 182, 37, 332, 107, 35, 127, 118, 2, 258, 12, 234, 154, 95, 220, 320, 76, 3, 191, 322, 147, 335, 284, 303, 290, 71, 44, 157, 49, 226, 24, 4, 73, 98, 309, 158, 289, 325, 233, 111, 116, 318, 14, 312, 224, 42, 79, 166, 152, 59, 68, 45, 132, 201, 52, 257, 326, 89, 96, 123, 305, 190, 113, 194, 126, 22, 265, 231, 66, 206, 31, 109, 292, 203, 51, 61, 195, 62, 131, 145, 112, 327, 84, 28, 104, 199, 241, 188, 130, 29, 72, 46, 80, 319, 94, 252, 328, 184, 293, 308, 197, 26, 156, 288, 273, 294, 212, 316, 215, 140, 65, 310, 240, 247, 260, 75, 137, 58, 134, 248, 141, 41, 139, 135, 336, 7, 36, 304, 136, 170, 193, 238, 228, 133, 74, 155, 124, 300, 283, 21, 306, 110, 250, 119, 204, 239, 106, 174, 163, 219, 169, 272, 211, 334, 218, 291, 33, 295, 244, 176, 180, 253, 77, 93, 254, 286, 251, 237, 207, 217, 230, 179, 143, 148, 86, 275, 172, 221, 114, 281, 227, 202, 142, 210, 121, 330, 277, 88, 246, 298, 314, 6, 54, 149, 103, 161, 189, 87, 236, 321, 249, 243, 160, 150, 177, 302, 222, 167, 245, 229, 301, 91, 25, 125, 10, 85, 296, 242, 313, 208, 63, 216, 267, 256, 280, 261, 232, 198, 92, 105, 270, 90, 255, 266, 214, 262, 171 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.57", "12 0.45", "34 0.06", "8 0.06" } }, { 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 { 9, 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 { "3", "1 1 acceptor", "1 11 hydrophobe", "1 13 hydrophobe" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }