PC-Compounds ::= { { id { id cid 439637 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23 }, aid2 { 12, 14, 14, 20, 19, 21, 13, 38, 15, 39, 16, 40, 17, 41, 18, 42, 21, 43, 22, 44, 23, 45, 13, 16, 24, 19, 25, 15, 26, 17, 27, 21, 28, 18, 29, 20, 30, 22, 31, 23, 32, 33, 34, 35, 36, 37 }, order { 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, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 13, bottom 16, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 12, bottom 19, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 15, bottom 2, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 14, bottom 17, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 6, top 21, bottom 12, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 7, top 18, bottom 15, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 8, top 17, bottom 20, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 13, bottom 22, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 2, top 18, bottom 23, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 9, bottom 16, below 33, 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 }, conformers { { x { { 212, 10, -4 }, { 13915, 10, -4 }, { -39605, 10, -4 }, { -10067, 10, -4 }, { 22764, 10, -4 }, { -1417, 10, -3 }, { 47716, 10, -4 }, { 49974, 10, -4 }, { -42235, 10, -4 }, { -51887, 10, -4 }, { 14133, 10, -4 }, { -10992, 10, -4 }, { -18189, 10, -4 }, { 1248, 10, -3 }, { 23897, 10, -4 }, { -20244, 10, -4 }, { 37519, 10, -4 }, { 38107, 10, -4 }, { -31667, 10, -4 }, { 2592, 10, -3 }, { -33716, 10, -4 }, { -39551, 10, -4 }, { 25684, 10, -4 }, { -7717, 10, -4 }, { -19574, 10, -4 }, { 12227, 10, -4 }, { 23016, 10, -4 }, { -21614, 10, -4 }, { 3983, 10, -3 }, { 38656, 10, -4 }, { -30302, 10, -4 }, { 25838, 10, -4 }, { -32603, 10, -4 }, { -41758, 10, -4 }, { -34197, 10, -4 }, { 25139, 10, -4 }, { 34477, 10, -4 }, { -9163, 10, -4 }, { 23527, 10, -4 }, { -20318, 10, -4 }, { 5621, 10, -3 }, { 49543, 10, -4 }, { -48911, 10, -4 }, { -56546, 10, -4 }, { 6404, 10, -4 } }, y { { 10273, 10, -4 }, { -7085, 10, -4 }, { 2475, 10, -4 }, { -16412, 10, -4 }, { 27335, 10, -4 }, { 23502, 10, -4 }, { 12318, 10, -4 }, { -9417, 10, -4 }, { 22109, 10, -4 }, { -21281, 10, -4 }, { -29816, 10, -4 }, { 4883, 10, -4 }, { -4861, 10, -4 }, { 7071, 10, -4 }, { 13118, 10, -4 }, { 16261, 10, -4 }, { 8888, 10, -4 }, { -6213, 10, -4 }, { -9076, 10, -4 }, { -10968, 10, -4 }, { 10928, 10, -4 }, { -17875, 10, -4 }, { -26155, 10, -4 }, { -467, 10, -4 }, { -153, 10, -4 }, { 11461, 10, -4 }, { 10288, 10, -4 }, { 23316, 10, -4 }, { 14371, 10, -4 }, { -11362, 10, -4 }, { -14677, 10, -4 }, { -6613, 10, -4 }, { 5493, 10, -4 }, { -12604, 10, -4 }, { -27119, 10, -4 }, { -31084, 10, -4 }, { -29865, 10, -4 }, { -20895, 10, -4 }, { 3005, 10, -3 }, { 30581, 10, -4 }, { 9384, 10, -4 }, { -4951, 10, -4 }, { 19232, 10, -4 }, { -12994, 10, -4 }, { -26263, 10, -4 } }, z { { 6725, 10, -4 }, { -709, 10, -4 }, { 355, 10, -4 }, { 10941, 10, -4 }, { 7774, 10, -4 }, { -15327, 10, -4 }, { 12241, 10, -4 }, { -6681, 10, -4 }, { -11975, 10, -4 }, { 671, 10, -3 }, { -16165, 10, -4 }, { -308, 10, -4 }, { 9019, 10, -4 }, { 173, 10, -4 }, { 8345, 10, -4 }, { -463, 10, -3 }, { 2844, 10, -4 }, { 531, 10, -4 }, { 3118, 10, -4 }, { -7412, 10, -4 }, { -9501, 10, -4 }, { 12768, 10, -4 }, { -8838, 10, -4 }, { -934, 10, -3 }, { 18829, 10, -4 }, { -9897, 10, -4 }, { 18902, 10, -4 }, { 3659, 10, -4 }, { -6371, 10, -4 }, { 10201, 10, -4 }, { -6233, 10, -4 }, { -17497, 10, -4 }, { -18971, 10, -4 }, { 22109, 10, -4 }, { 15115, 10, -4 }, { 925, 10, -4 }, { -1418, 10, -3 }, { 2364, 10, -4 }, { -1531, 10, -4 }, { -17911, 10, -4 }, { 8521, 10, -4 }, { -15309, 10, -4 }, { -18431, 10, -4 }, { 466, 10, -3 }, { -11463, 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 "0006B55500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 635789, 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 { 106716, 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 { "10165383 225 17768255961348146760", "10646746 165 18187362104074767962", "12236239 1 15913609475663104705", "12403259 226 18408319986536251432", "12403259 415 18412828001643164368", "12553582 1 17407696012412392806", "12596602 18 16343710984061667403", "13402501 40 18410296929812477090", "13544592 145 18192150400031155837", "14251757 17 18338235942945330435", "14386348 63 18410014316769315327", "15219456 202 18412260640346925304", "15375358 24 18410849941306273984", "15635459 17 18341335491936065550", "15961568 22 17604994904346810668", "17357779 13 18189041161958346959", "19049666 15 18266459806498521800", "19141452 34 18269281325962820851", "200 152 17632853096924679353", "20645477 70 17917705756281346708", "20693207 138 18267032647756410254", "21065201 7 18040991830451031640", "21285901 2 18261679259344157647", "221490 88 18341054025744409926", "22182313 1 18335143077235313943", "23402539 116 17967802877539517493", "23526113 38 18196648488988618938", "23557571 272 18187654591463735183", "23559900 14 18263641780140743486", "2748010 2 18333452045431216019", "33824 294 18272374195899186922", "495365 180 17987213617372741640", "5104073 3 18411978040289270040", "59755656 215 18260543425172639027", "621550 34 18268430303339994721", "7399639 24 18267857470471932393", "9709674 26 18338796715292303807" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40877, 10, -2 }, { 967, 10, -2 }, { 293, 10, -2 }, { 126, 10, -2 }, { 91, 10, -2 }, { 54, 10, -2 }, { -15, 10, -2 }, { 145, 10, -2 }, { 77, 10, -2 }, { 28, 10, -2 }, { -7, 10, -1 }, { 23, 10, -2 }, { 8, 10, -2 }, { 308, 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 { 836244, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2305, 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, 172, 78, 137, 184, 127, 90, 131, 132, 155, 139, 42, 70, 93, 125, 133, 3, 121, 166, 154, 45, 143, 95, 64, 73, 44, 47, 17, 2, 179, 186, 146, 101, 16, 141, 160, 105, 140, 41, 134, 67, 5, 165, 30, 68, 84, 99, 152, 7, 82, 58, 35, 51, 123, 111, 54, 26, 115, 106, 76, 36, 25, 80, 94, 109, 96, 20, 117, 72, 185, 92, 63, 86, 169, 55, 34, 187, 114, 103, 97, 158, 60, 71, 11, 150, 149, 153, 88, 181, 15, 148, 138, 83, 170, 65, 21, 176, 49, 126, 57, 48, 180, 174, 175, 129, 157, 43, 40, 27, 110, 91, 151, 178, 29, 85, 38, 177, 46, 10, 100, 135, 163, 104, 53, 119, 156, 102, 32, 37, 89, 18, 39, 56, 168, 4, 77, 162, 173, 164, 171, 147, 62, 6, 182, 69, 107, 159, 19, 33, 14, 118, 122, 161, 66, 52, 145, 61, 50, 120, 22, 9, 13, 81, 130, 128, 74, 31, 112, 124, 23, 144, 108, 116, 183, 59, 28, 12, 79, 167, 87, 24, 8, 98, 75, 136, 113, 142 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.56", "10 -0.68", "11 -0.68", "12 0.28", "13 0.28", "14 0.56", "15 0.28", "16 0.28", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.56", "22 0.28", "23 0.28", "3 -0.56", "38 0.4", "39 0.4", "4 -0.68", "40 0.4", "41 0.4", "42 0.4", "43 0.4", "44 0.4", "45 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 64, 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 { "21", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 2 14 15 17 18 20 rings", "6 3 12 13 16 19 21 rings" } } }, count { heavy-atom 23, atom-chiral 10, atom-chiral-def 9, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }