PC-Compounds ::= { { id { id cid 16187235 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 25, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 17, 27, 21, 28, 24, 26, 6, 12, 22, 14, 29, 8, 12, 33, 18, 36, 10, 12, 22, 14, 15, 16, 18, 19, 20, 30, 17, 31, 23, 32, 24, 34, 21, 35, 25, 37, 26, 38, 24, 39, 26, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 15, lbottom 16, right 14, rtop 6, rbottom 30, parity same, type planar }, planar { left 13, ltop 19, lbottom 20, right 18, rtop 34, rbottom 8, parity opposite, 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 }, conformers { { x { { 62245, 10, -4 }, { -61617, 10, -4 }, { 67166, 10, -4 }, { -76643, 10, -4 }, { 14136, 10, -4 }, { 24287, 10, -4 }, { -4019, 10, -4 }, { -17198, 10, -4 }, { -5571, 10, -4 }, { 3856, 10, -4 }, { 37968, 10, -4 }, { 813, 10, -4 }, { -37181, 10, -4 }, { 28317, 10, -4 }, { 45459, 10, -4 }, { 40995, 10, -4 }, { 55125, 10, -4 }, { -24229, 10, -4 }, { -43046, 10, -4 }, { -4551, 10, -3 }, { -56023, 10, -4 }, { 15631, 10, -4 }, { 50579, 10, -4 }, { 58378, 10, -4 }, { -58511, 10, -4 }, { -6474, 10, -3 }, { 55953, 10, -4 }, { -66622, 10, -4 }, { 28516, 10, -4 }, { 22781, 10, -4 }, { 43341, 10, -4 }, { 3538, 10, -3 }, { 2322, 10, -4 }, { -17989, 10, -4 }, { -36706, 10, -4 }, { -2193, 10, -3 }, { -41428, 10, -4 }, { 25164, 10, -4 }, { 52907, 10, -4 }, { -64809, 10, -4 }, { 5522, 10, -3 }, { 62067, 10, -4 }, { 46012, 10, -4 }, { -74376, 10, -4 }, { -58581, 10, -4 }, { -71141, 10, -4 } }, y { { 12622, 10, -4 }, { 27302, 10, -4 }, { 28874, 10, -4 }, { 11155, 10, -4 }, { -26402, 10, -4 }, { -17407, 10, -4 }, { -13192, 10, -4 }, { -10514, 10, -4 }, { -35611, 10, -4 }, { -4461, 10, -3 }, { 714, 10, -4 }, { -24738, 10, -4 }, { 24, 10, -2 }, { -8565, 10, -4 }, { 2088, 10, -4 }, { 9454, 10, -4 }, { 1129, 10, -3 }, { -5, 10, -2 }, { 13614, 10, -4 }, { -5628, 10, -4 }, { 16692, 10, -4 }, { -38882, 10, -4 }, { 18761, 10, -4 }, { 20361, 10, -4 }, { -2855, 10, -4 }, { 8562, 10, -4 }, { 21841, 10, -4 }, { 23172, 10, -4 }, { -17698, 10, -4 }, { -949, 10, -3 }, { -4365, 10, -4 }, { 8395, 10, -4 }, { -5673, 10, -4 }, { 5459, 10, -4 }, { 19539, 10, -4 }, { -16615, 10, -4 }, { -14048, 10, -4 }, { -43207, 10, -4 }, { 25325, 10, -4 }, { -8779, 10, -4 }, { 31777, 10, -4 }, { 22723, 10, -4 }, { 18338, 10, -4 }, { 1551, 10, -3 }, { 19476, 10, -4 }, { 31855, 10, -4 } }, z { { -18143, 10, -4 }, { 9255, 10, -4 }, { 4099, 10, -4 }, { -7968, 10, -4 }, { 1492, 10, -4 }, { -1072, 10, -4 }, { -5635, 10, -4 }, { -7733, 10, -4 }, { 3167, 10, -4 }, { 7724, 10, -4 }, { 7247, 10, -4 }, { -529, 10, -4 }, { -3336, 10, -4 }, { 8322, 10, -4 }, { -5148, 10, -4 }, { 18463, 10, -4 }, { -6422, 10, -4 }, { -1847, 10, -4 }, { 3839, 10, -4 }, { -12141, 10, -4 }, { 2475, 10, -4 }, { 6631, 10, -4 }, { 17559, 10, -4 }, { 4989, 10, -4 }, { -13753, 10, -4 }, { -6524, 10, -4 }, { -26841, 10, -4 }, { 21829, 10, -4 }, { -10256, 10, -4 }, { 17644, 10, -4 }, { -13603, 10, -4 }, { 27694, 10, -4 }, { -8232, 10, -4 }, { 4769, 10, -4 }, { 10376, 10, -4 }, { -14289, 10, -4 }, { -17606, 10, -4 }, { 9323, 10, -4 }, { 25864, 10, -4 }, { -20289, 10, -4 }, { -22283, 10, -4 }, { -35872, 10, -4 }, { -29833, 10, -4 }, { 20724, 10, -4 }, { 28291, 10, -4 }, { 26716, 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 "00F6FF6300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 73422, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 57423, 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 { "11112241 14 18260831446080221651", "1200032 147 18259987076710325402", "12107183 9 18189593048445695282", "12342043 65 12974979872992367184", "12390115 104 18339083790669569586", "13885169 86 18335142045979322684", "13955234 65 18117557314910822779", "14251764 75 18341616984298257083", "14565420 104 18260260824302879275", "14840074 17 17749390394719817740", "14849402 71 18192707852564296538", "15183329 4 15841558491379378768", "15198563 99 17554313001600454327", "15513586 35 16736647985596166428", "16993089 31 12607106475420853189", "21585480 29 14274026596772832056", "23522609 53 17702952418885261721", "23845131 108 18333726923080717555", "2748736 6 18335695070183896340", "38570 142 18272094880858314655", "3918712 181 18340474647109214465", "397830 11 16443076018679584409", "3986486 107 17845950580298953020", "42767 28 17203608190010716025", "444735 82 18263079925789748021", "54583773 228 18342448233392689181", "59682541 52 15841555184803349524", "6058803 2 18127386992424859735", "6712543 237 14562525193611183793", "7970288 3 9295292750496633032", "9849439 229 18335416906969959546" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52286, 10, -2 }, { 2154, 10, -2 }, { 434, 10, -2 }, { 176, 10, -2 }, { 1371, 10, -2 }, { 5, 10, 0 }, { -29, 10, -2 }, { -2477, 10, -2 }, { -221, 10, -2 }, { -218, 10, -2 }, { 148, 10, -2 }, { -137, 10, -2 }, { -137, 10, -2 }, { -269, 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 { 111787, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2888, 10, -1 } } } } }, 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, 177, 237, 198, 306, 201, 307, 254, 68, 305, 183, 12, 62, 285, 284, 123, 160, 87, 5, 249, 45, 156, 262, 311, 205, 185, 8, 217, 53, 152, 172, 88, 3, 7, 138, 312, 163, 168, 149, 103, 99, 276, 19, 261, 218, 31, 10, 66, 97, 181, 260, 170, 133, 227, 300, 34, 117, 196, 197, 112, 200, 257, 158, 277, 29, 178, 294, 194, 14, 157, 240, 126, 80, 204, 253, 15, 243, 250, 290, 135, 293, 85, 239, 219, 114, 121, 270, 146, 313, 289, 265, 100, 221, 102, 25, 13, 214, 264, 125, 144, 159, 161, 234, 191, 26, 176, 130, 255, 33, 48, 107, 298, 105, 59, 291, 248, 225, 78, 281, 167, 56, 171, 61, 242, 79, 140, 108, 189, 229, 271, 76, 96, 256, 42, 287, 269, 268, 153, 193, 89, 273, 28, 236, 165, 275, 279, 73, 47, 50, 124, 139, 36, 37, 192, 20, 16, 295, 251, 220, 70, 280, 297, 57, 43, 202, 122, 174, 310, 46, 188, 90, 235, 288, 77, 69, 309, 83, 11, 282, 286, 182, 101, 44, 150, 63, 111, 71, 315, 52, 17, 278, 190, 136, 314, 24, 82, 81, 131, 274, 35, 132, 151, 169, 109, 252, 238, 129, 92, 39, 210, 143, 195, 9, 141, 134, 116, 74, 231, 222, 145, 166, 41, 104, 113, 110, 115, 186, 272, 30, 155, 180, 162, 65, 120, 226, 184, 72, 213, 119, 40, 84, 296, 137, 175, 199, 292, 54, 302, 259, 58, 148, 230, 127, 232, 216, 60, 32, 95, 209, 228, 98, 51, 86, 2, 258, 215, 64, 55, 49, 22, 303, 245, 18, 179, 206, 187, 212, 93, 75, 299, 67, 23, 266, 128, 223, 304, 173, 91, 27, 301, 267, 21, 6, 283, 207, 147, 4, 94, 106, 154, 224, 142, 263, 316, 308, 244, 203, 211, 208, 247, 118, 233, 241, 38, 246, 164 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.36", "10 -0.34", "12 0.27", "14 -0.05", "15 -0.15", "16 -0.15", "17 0.09", "18 -0.05", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.09", "22 0.04", "23 -0.14", "24 0.54", "25 -0.14", "26 0.54", "27 0.28", "28 0.28", "29 0.4", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "34 0.15", "35 0.15", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 0.46", "6 -0.66", "7 -0.48", "8 -0.5", "9 -0.34" } }, { 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 { 7, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "4 5 7 9 12 cation", "5 5 9 10 12 22 rings", "6 11 15 16 17 23 24 rings", "6 13 19 20 21 25 26 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 24 } } }