PC-Compounds ::= { { id { id cid 70605194 }, 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 }, element { o, o, o, o, 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, c, c, 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, 4, 5, 6, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 26, 27, 27, 28, 29, 31, 31, 31 }, aid2 { 11, 14, 11, 15, 17, 27, 25, 52, 23, 29, 30, 53, 30, 10, 11, 32, 33, 12, 34, 35, 36, 13, 37, 38, 39, 40, 41, 16, 19, 21, 22, 17, 42, 18, 20, 23, 20, 43, 44, 25, 45, 26, 46, 28, 25, 26, 29, 47, 28, 30, 48, 31, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 2, bottom 9, below 36, parity any, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -22037, 10, -4 }, { -29448, 10, -4 }, { 21067, 10, -4 }, { 7313, 10, -4 }, { 3854, 10, -3 }, { 14818, 10, -4 }, { 3467, 10, -3 }, { 54723, 10, -4 }, { -44029, 10, -4 }, { -53249, 10, -4 }, { -29592, 10, -4 }, { -67278, 10, -4 }, { -76581, 10, -4 }, { -8661, 10, -4 }, { -19654, 10, -4 }, { -334, 10, -4 }, { 13367, 10, -4 }, { 18707, 10, -4 }, { -3306, 10, -4 }, { 10396, 10, -4 }, { -11017, 10, -4 }, { -18306, 10, -4 }, { 33206, 10, -4 }, { 318, 10, -4 }, { -103, 10, -3 }, { -8322, 10, -4 }, { 3463, 10, -3 }, { 41052, 10, -4 }, { 10674, 10, -4 }, { 42662, 10, -4 }, { 16703, 10, -4 }, { -48166, 10, -4 }, { -43851, 10, -4 }, { -48999, 10, -4 }, { -53839, 10, -4 }, { -25644, 10, -4 }, { -66765, 10, -4 }, { -71465, 10, -4 }, { -72836, 10, -4 }, { -77574, 10, -4 }, { -86545, 10, -4 }, { -4398, 10, -4 }, { -9785, 10, -4 }, { 14375, 10, -4 }, { -12195, 10, -4 }, { -25064, 10, -4 }, { -7628, 10, -4 }, { 51741, 10, -4 }, { 10817, 10, -4 }, { 17112, 10, -4 }, { 26977, 10, -4 }, { 491, 10, -3 }, { 39703, 10, -4 } }, y { { -21126, 10, -4 }, { 1334, 10, -4 }, { -14614, 10, -4 }, { 27528, 10, -4 }, { -1301, 10, -3 }, { 47005, 10, -4 }, { -12201, 10, -4 }, { -963, 10, -3 }, { -16209, 10, -4 }, { -6937, 10, -4 }, { -10935, 10, -4 }, { -12886, 10, -4 }, { -3585, 10, -4 }, { -19282, 10, -4 }, { 10563, 10, -4 }, { -1785, 10, -3 }, { -15962, 10, -4 }, { -15512, 10, -4 }, { -18831, 10, -4 }, { -16943, 10, -4 }, { 14449, 10, -4 }, { 16092, 10, -4 }, { -13506, 10, -4 }, { 29392, 10, -4 }, { 23864, 10, -4 }, { 25508, 10, -4 }, { -12744, 10, -4 }, { -12112, 10, -4 }, { 39235, 10, -4 }, { -11331, 10, -4 }, { 40238, 10, -4 }, { -17506, 10, -4 }, { -26182, 10, -4 }, { -5303, 10, -4 }, { 2845, 10, -4 }, { -9669, 10, -4 }, { -22528, 10, -4 }, { -14772, 10, -4 }, { -1722, 10, -4 }, { 6037, 10, -4 }, { -8036, 10, -4 }, { -18323, 10, -4 }, { -19932, 10, -4 }, { -16607, 10, -4 }, { 10186, 10, -4 }, { 13281, 10, -4 }, { 29757, 10, -4 }, { -1063, 10, -3 }, { 47177, 10, -4 }, { 30408, 10, -4 }, { 43913, 10, -4 }, { 22599, 10, -4 }, { -11296, 10, -4 } }, z { { 6866, 10, -4 }, { 7339, 10, -4 }, { -11979, 10, -4 }, { 22773, 10, -4 }, { 24833, 10, -4 }, { 5902, 10, -4 }, { -33329, 10, -4 }, { -22639, 10, -4 }, { -1194, 10, -4 }, { -9234, 10, -4 }, { -46, 10, -4 }, { -10542, 10, -4 }, { -18164, 10, -4 }, { 8598, 10, -4 }, { 4893, 10, -4 }, { -2505, 10, -4 }, { -692, 10, -4 }, { 12193, 10, -4 }, { 21481, 10, -4 }, { 23327, 10, -4 }, { 15133, 10, -4 }, { -7843, 10, -4 }, { 13836, 10, -4 }, { -98, 10, -4 }, { 12639, 10, -4 }, { -10337, 10, -4 }, { -10328, 10, -4 }, { 1399, 10, -4 }, { -2916, 10, -4 }, { -22487, 10, -4 }, { -16877, 10, -4 }, { 8892, 10, -4 }, { -5767, 10, -4 }, { -1921, 10, -3 }, { -4317, 10, -4 }, { -10202, 10, -4 }, { -1573, 10, -3 }, { -588, 10, -4 }, { -28281, 10, -4 }, { -13039, 10, -4 }, { -18995, 10, -4 }, { -12573, 10, -4 }, { 30136, 10, -4 }, { 33429, 10, -4 }, { 25063, 10, -4 }, { -15874, 10, -4 }, { -20312, 10, -4 }, { 239, 10, -3 }, { -22926, 10, -4 }, { -21648, 10, -4 }, { -16065, 10, -4 }, { 30806, 10, -4 }, { -41701, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435598A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 94006, 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 { 66111, 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 { "11524674 6 17480854655908841976", "11578080 2 17605555668256180175", "11640471 11 17461454520391329162", "12156800 1 15361585313621486756", "12166972 35 17313932009857806530", "12617007 42 18271799155364693387", "12788726 201 18187934919357370402", "128993 33 16966918254982922696", "133893 2 18263937699076926313", "13782708 43 17489030327613883886", "14931854 50 18115608027112755972", "15439362 3 18043518624579415333", "15475509 8 18130232550038930347", "15664445 248 18412540994696140615", "17492 54 18041005037554646207", "1813 80 18272082791021177003", "18365409 1 17558561206189028577", "20642791 239 17968672612717069603", "20775438 99 17910939559646930815", "3298306 158 17904765835978692713", "3411729 13 18121764282995629177", "3633792 109 17240763926556575446", "469060 322 18337112241892841361" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59101, 10, -2 }, { 1083, 10, -2 }, { 47, 10, -1 }, { 254, 10, -2 }, { 1879, 10, -2 }, { 753, 10, -2 }, { 63, 10, -2 }, { -77, 10, -1 }, { 901, 10, -2 }, { -283, 10, -2 }, { -64, 10, -2 }, { -293, 10, -2 }, { -68, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1269955, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3249, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 202, 111, 223, 164, 250, 157, 258, 200, 242, 31, 83, 105, 267, 11, 222, 26, 180, 176, 229, 236, 30, 72, 78, 276, 232, 175, 174, 102, 237, 126, 95, 263, 274, 177, 218, 103, 271, 43, 172, 240, 241, 62, 266, 55, 122, 94, 27, 75, 270, 230, 99, 10, 2, 33, 131, 142, 152, 104, 60, 37, 269, 146, 268, 48, 21, 193, 140, 91, 50, 121, 144, 68, 238, 233, 6, 36, 187, 260, 216, 42, 253, 51, 118, 167, 32, 100, 156, 3, 245, 257, 134, 205, 158, 189, 228, 150, 181, 65, 81, 159, 133, 225, 39, 107, 141, 184, 208, 106, 149, 129, 59, 89, 239, 231, 254, 282, 143, 114, 116, 214, 61, 7, 283, 123, 256, 5, 261, 179, 161, 207, 86, 206, 127, 279, 227, 66, 249, 18, 246, 80, 182, 34, 148, 173, 255, 212, 101, 82, 49, 234, 93, 278, 165, 4, 209, 63, 58, 244, 259, 160, 52, 190, 22, 153, 124, 217, 46, 166, 201, 113, 96, 183, 8, 151, 248, 284, 132, 108, 247, 211, 47, 194, 147, 185, 17, 45, 251, 13, 275, 38, 226, 112, 23, 136, 97, 186, 262, 203, 243, 224, 199, 210, 170, 53, 220, 130, 265, 70, 135, 120, 77, 16, 264, 64, 281, 24, 273, 252, 145, 56, 71, 87, 84, 178, 15, 162, 235, 20, 69, 110, 215, 139, 168, 12, 196, 191, 98, 90, 35, 109, 44, 155, 29, 188, 19, 14, 40, 272, 169, 92, 85, 280, 74, 128, 198, 163, 117, 119, 137, 76, 41, 219, 192, 204, 213, 197, 88, 195, 277, 171, 125, 115, 79, 138, 28, 73, 221, 57, 54, 154, 25, 67, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.36", "11 0.56", "14 0.08", "15 0.08", "16 -0.15", "17 0.08", "18 0.09", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.47", "24 0.09", "25 0.08", "26 -0.15", "27 0.09", "28 -0.14", "29 0.42", "3 -0.16", "30 0.71", "31 0.06", "4 -0.53", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "52 0.45", "53 0.5", "6 -0.57", "7 -0.65", "8 -0.57" } }, { 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 { "13", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 30 anion", "6 14 16 17 18 19 20 rings", "6 15 21 22 24 25 26 rings", "6 3 17 18 23 27 28 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }