PC-Compounds ::= { { id { id cid 21601936 }, 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 }, element { o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 5, 6, 7, 33, 23, 25, 23, 6, 7, 26, 8, 27, 9, 28, 10, 29, 30, 11, 31, 12, 32, 13, 34, 14, 35, 15, 36, 37, 16, 38, 39, 17, 40, 41, 21, 42, 23, 43, 44, 19, 20, 45, 46, 21, 47, 48, 22, 49, 50, 51, 24, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, 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, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 8, bottom 5, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 9, bottom 5, below 28, parity counterclockwise, type tetrahedral }, planar { left 9, ltop 7, lbottom 31, right 11, rtop 13, rbottom 34, parity same, type planar }, planar { left 10, ltop 8, lbottom 32, right 12, rtop 14, rbottom 35, parity same, type planar }, planar { left 16, ltop 14, lbottom 42, right 21, rtop 19, rbottom 51, 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, 57, 58, 59 }, conformers { { x { { 1321, 10, -4 }, { 934, 10, -3 }, { 34652, 10, -4 }, { 17936, 10, -4 }, { 1182, 10, -4 }, { -8968, 10, -4 }, { 12571, 10, -4 }, { -22728, 10, -4 }, { 25439, 10, -4 }, { -28925, 10, -4 }, { 37059, 10, -4 }, { -40397, 10, -4 }, { 38757, 10, -4 }, { -49679, 10, -4 }, { 37124, 10, -4 }, { -52152, 10, -4 }, { 39272, 10, -4 }, { -2359, 10, -3 }, { -34201, 10, -4 }, { -11948, 10, -4 }, { -45238, 10, -4 }, { -1778, 10, -4 }, { 29241, 10, -4 }, { 9644, 10, -4 }, { 26065, 10, -4 }, { -1675, 10, -4 }, { -8473, 10, -4 }, { 13858, 10, -4 }, { -22414, 10, -4 }, { -28879, 10, -4 }, { 25161, 10, -4 }, { -23489, 10, -4 }, { 7509, 10, -4 }, { 45772, 10, -4 }, { -43478, 10, -4 }, { 32347, 10, -4 }, { 48955, 10, -4 }, { -46507, 10, -4 }, { -59316, 10, -4 }, { 44251, 10, -4 }, { 27113, 10, -4 }, { -59987, 10, -4 }, { 38436, 10, -4 }, { 49371, 10, -4 }, { -19644, 10, -4 }, { -2828, 10, -3 }, { -2917, 10, -3 }, { -38591, 10, -4 }, { -1583, 10, -3 }, { -7007, 10, -4 }, { -47928, 10, -4 }, { -6699, 10, -4 }, { 2251, 10, -4 }, { 16804, 10, -4 }, { 595, 10, -3 }, { 14979, 10, -4 }, { 30925, 10, -4 }, { 16444, 10, -4 }, { 24649, 10, -4 } }, y { { -25425, 10, -4 }, { -15759, 10, -4 }, { 26369, 10, -4 }, { 11376, 10, -4 }, { -25814, 10, -4 }, { -18072, 10, -4 }, { -18865, 10, -4 }, { -23614, 10, -4 }, { -26781, 10, -4 }, { -19901, 10, -4 }, { -22453, 10, -4 }, { -13218, 10, -4 }, { -914, 10, -3 }, { -7913, 10, -4 }, { -9858, 10, -4 }, { 6778, 10, -4 }, { 3422, 10, -4 }, { 24439, 10, -4 }, { 13393, 10, -4 }, { 21239, 10, -4 }, { 16282, 10, -4 }, { 32652, 10, -4 }, { 13935, 10, -4 }, { 29667, 10, -4 }, { 37261, 10, -4 }, { -35081, 10, -4 }, { -7283, 10, -4 }, { -918, 10, -3 }, { -34583, 10, -4 }, { -20565, 10, -4 }, { -36595, 10, -4 }, { -23172, 10, -4 }, { -24114, 10, -4 }, { -28923, 10, -4 }, { -11604, 10, -4 }, { -1448, 10, -4 }, { -571, 10, -3 }, { -10217, 10, -4 }, { -1305, 10, -3 }, { -17166, 10, -4 }, { -13671, 10, -4 }, { 9782, 10, -4 }, { 198, 10, -3 }, { 7066, 10, -4 }, { 2605, 10, -3 }, { 33867, 10, -4 }, { 3992, 10, -4 }, { 12401, 10, -4 }, { 1948, 10, -3 }, { 12, 10, -1 }, { 26675, 10, -4 }, { 41948, 10, -4 }, { 34297, 10, -4 }, { 37944, 10, -4 }, { 2829, 10, -3 }, { 20583, 10, -4 }, { 46552, 10, -4 }, { 36472, 10, -4 }, { 37483, 10, -4 } }, z { { -6817, 10, -4 }, { 27572, 10, -4 }, { -17443, 10, -4 }, { -12071, 10, -4 }, { 751, 10, -3 }, { -219, 10, -4 }, { 13935, 10, -4 }, { -2349, 10, -4 }, { 14256, 10, -4 }, { -15519, 10, -4 }, { 9137, 10, -4 }, { -17479, 10, -4 }, { 2412, 10, -4 }, { -6945, 10, -4 }, { -12821, 10, -4 }, { -8692, 10, -4 }, { -20067, 10, -4 }, { 793, 10, -3 }, { 753, 10, -3 }, { 17364, 10, -4 }, { -2226, 10, -4 }, { 17678, 10, -4 }, { -16015, 10, -4 }, { 27259, 10, -4 }, { -13921, 10, -4 }, { 12306, 10, -4 }, { -469, 10, -4 }, { 9072, 10, -4 }, { -1917, 10, -4 }, { 6151, 10, -4 }, { 18931, 10, -4 }, { -24366, 10, -4 }, { 32209, 10, -4 }, { 9701, 10, -4 }, { -27801, 10, -4 }, { 6801, 10, -4 }, { 4629, 10, -4 }, { 325, 10, -3 }, { -8066, 10, -4 }, { -16855, 10, -4 }, { -15206, 10, -4 }, { -15602, 10, -4 }, { -3089, 10, -3 }, { -17857, 10, -4 }, { -2187, 10, -4 }, { 11024, 10, -4 }, { 5206, 10, -4 }, { 17532, 10, -4 }, { 27469, 10, -4 }, { 14149, 10, -4 }, { -3928, 10, -4 }, { 20763, 10, -4 }, { 7625, 10, -4 }, { 27315, 10, -4 }, { 3747, 10, -3 }, { 24273, 10, -4 }, { -17017, 10, -4 }, { -19079, 10, -4 }, { -308, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01499E9000000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 183408, 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 { 35522, 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 { "10615611 76 18264783068841522079", "12147406 95 17269441586690369367", "12788726 201 18200887205055758324", "13947920 75 18271253720773189006", "14117953 113 17472978402930628037", "14251757 17 17843967180995654689", "15297060 5 17558267622828558891", "15420108 30 17547866148567565040", "18336668 15 18264189336377533824", "474144 1 18336265626714146817", "5895379 119 18200318693235863462", "6034566 193 16663769000432155446", "6287921 2 17264703412638380219" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49101, 10, -2 }, { 963, 10, -2 }, { 49, 10, -1 }, { 253, 10, -2 }, { 644, 10, -2 }, { 28, 10, -1 }, { -64, 10, -2 }, { -43, 10, -2 }, { 527, 10, -2 }, { -17, 10, -1 }, { -135, 10, -2 }, { -191, 10, -2 }, { 117, 10, -2 }, { -345, 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 { 940995, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3, 10, 2 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 8, 198, 144, 150, 223, 75, 108, 169, 259, 162, 185, 184, 210, 218, 83, 112, 74, 139, 29, 117, 96, 189, 221, 116, 204, 64, 183, 178, 119, 269, 242, 132, 43, 135, 98, 4, 111, 261, 257, 34, 161, 97, 267, 245, 138, 20, 41, 158, 234, 50, 166, 151, 71, 220, 102, 219, 88, 127, 1, 243, 114, 130, 147, 125, 82, 28, 37, 57, 157, 227, 46, 250, 192, 215, 230, 228, 160, 113, 224, 199, 148, 172, 239, 196, 170, 70, 72, 141, 52, 136, 246, 186, 66, 212, 17, 268, 213, 89, 173, 129, 262, 99, 124, 211, 128, 142, 42, 48, 87, 9, 236, 205, 18, 171, 193, 69, 120, 222, 181, 233, 134, 53, 126, 80, 110, 104, 47, 216, 217, 253, 3, 137, 164, 19, 235, 146, 225, 265, 26, 177, 121, 206, 36, 165, 60, 214, 260, 92, 67, 194, 200, 140, 35, 241, 101, 106, 249, 90, 78, 91, 133, 248, 179, 107, 207, 258, 22, 59, 203, 62, 175, 115, 7, 44, 159, 65, 163, 94, 155, 56, 77, 153, 63, 191, 118, 45, 95, 229, 32, 15, 174, 232, 208, 254, 58, 256, 84, 21, 252, 14, 51, 143, 149, 152, 187, 49, 182, 255, 247, 76, 81, 109, 12, 251, 73, 39, 68, 10, 33, 123, 168, 263, 264, 231, 266, 54, 16, 237, 40, 27, 197, 188, 202, 85, 5, 55, 25, 156, 103, 244, 122, 180, 11, 209, 190, 201, 105, 154, 31, 131, 61, 145, 226, 24, 93, 2, 195, 23, 100, 6, 176, 13, 240, 167, 86, 79, 30, 238, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.3", "10 -0.29", "11 -0.29", "12 -0.29", "13 0.14", "14 0.28", "16 -0.29", "17 0.06", "19 0.14", "2 -0.68", "21 -0.29", "23 0.66", "25 0.28", "26 0.1", "27 0.1", "3 -0.43", "31 0.15", "32 0.15", "33 0.4", "34 0.15", "35 0.15", "4 -0.57", "42 0.15", "5 -0.05", "51 0.15", "6 -0.05", "7 0.51", "8 0.23", "9 -0.29" } }, { 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 { 156, 10, -1 } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 24 hydrophobe", "1 4 acceptor", "4 11 13 15 17 hydrophobe", "5 18 19 20 21 22 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }