PC-Compound ::= { id { id cid 4132384 }, 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 }, element { br, s, s, p, o, o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, 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, 3, 4, 4, 4, 4, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 24, 6, 7, 14, 18, 8, 9, 15, 19, 5, 11, 12, 13, 16, 14, 25, 15, 26, 16, 27, 28, 29, 17, 20, 21, 30, 31, 32, 33, 34, 35, 22, 36, 23, 37, 24, 38, 24, 39 }, order { single, double, double, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { 72299, 10, -4 }, { -33735, 10, -4 }, { -24488, 10, -4 }, { -11713, 10, -4 }, { -13982, 10, -4 }, { -33857, 10, -4 }, { -25977, 10, -4 }, { -2132, 10, -3 }, { -38148, 10, -4 }, { 12105, 10, -4 }, { -17088, 10, -4 }, { -18941, 10, -4 }, { 5121, 10, -4 }, { -30376, 10, -4 }, { -14466, 10, -4 }, { 14562, 10, -4 }, { 28519, 10, -4 }, { -50562, 10, -4 }, { -1797, 10, -3 }, { 37249, 10, -4 }, { 32376, 10, -4 }, { 50379, 10, -4 }, { 45505, 10, -4 }, { 54508, 10, -4 }, { -1613, 10, -3 }, { -17706, 10, -4 }, { 7751, 10, -4 }, { -36191, 10, -4 }, { -4373, 10, -4 }, { -50855, 10, -4 }, { -56517, 10, -4 }, { -54293, 10, -4 }, { -19345, 10, -4 }, { -7399, 10, -4 }, { -23501, 10, -4 }, { 3418, 10, -3 }, { 25804, 10, -4 }, { 57266, 10, -4 }, { 48589, 10, -4 } }, y { { -2629, 10, -4 }, { 30877, 10, -4 }, { -37187, 10, -4 }, { -298, 10, -4 }, { 215, 10, -4 }, { 29248, 10, -4 }, { 41368, 10, -4 }, { -38579, 10, -4 }, { -35374, 10, -4 }, { 17226, 10, -4 }, { 13126, 10, -4 }, { -13092, 10, -4 }, { -1417, 10, -4 }, { 15808, 10, -4 }, { -25251, 10, -4 }, { 7582, 10, -4 }, { 5117, 10, -4 }, { 32848, 10, -4 }, { -51476, 10, -4 }, { 15781, 10, -4 }, { -7774, 10, -4 }, { 13458, 10, -4 }, { -10096, 10, -4 }, { 519, 10, -4 }, { 12691, 10, -4 }, { -13281, 10, -4 }, { -8658, 10, -4 }, { 788, 10, -3 }, { -26197, 10, -4 }, { 33123, 10, -4 }, { 24561, 10, -4 }, { 42287, 10, -4 }, { -50298, 10, -4 }, { -52543, 10, -4 }, { -60221, 10, -4 }, { 2592, 10, -3 }, { -16358, 10, -4 }, { 21841, 10, -4 }, { -20248, 10, -4 } }, z { { 10449, 10, -4 }, { 6118, 10, -4 }, { 3237, 10, -4 }, { -6871, 10, -4 }, { -21802, 10, -4 }, { 20528, 10, -4 }, { -223, 10, -4 }, { 17325, 10, -4 }, { -128, 10, -3 }, { -14755, 10, -4 }, { 1349, 10, -4 }, { 894, 10, -4 }, { -2924, 10, -4 }, { -134, 10, -3 }, { -3861, 10, -4 }, { -7571, 10, -4 }, { -3203, 10, -4 }, { 821, 10, -4 }, { -5034, 10, -4 }, { -2371, 10, -4 }, { -108, 10, -4 }, { 1726, 10, -4 }, { 3991, 10, -4 }, { 4907, 10, -4 }, { 11497, 10, -4 }, { 1102, 10, -3 }, { 3684, 10, -4 }, { 1695, 10, -4 }, { -2107, 10, -4 }, { -10089, 10, -4 }, { 4699, 10, -4 }, { 4859, 10, -4 }, { -158, 10, -2 }, { -2522, 10, -4 }, { -1537, 10, -4 }, { -4763, 10, -4 }, { -1035, 10, -4 }, { 2398, 10, -4 }, { 6358, 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 "003F0E2000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 295737, 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 { 55858, 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 { "10074138 170 18411410735302203305", "11036077 4 18335696131146190210", "11036077 51 18410853227024872691", "11056379 131 18267596865110428910", "11552529 35 18337102479775263022", "12107183 9 18120083997463917914", "12788726 201 18119826938632414607", "12969540 37 16751273817744068422", "13004483 165 18195250151038328323", "13540713 5 17969232286301820500", "13583140 156 17703783756638423162", "14178342 30 18409168831330596518", "14844126 61 18337670926965421147", "15842332 3 17896621646040832332", "15927050 60 18268146453120496479", "17980427 26 17765425453334812877", "19141452 34 18334292029454964724", "23522609 53 17896057511578816084", "23598288 3 18270682085936725588", "25147074 1 17968386748901162884", "4073 2 18411978058339595938", "5104073 3 18337376228744177272", "5385378 56 17762909762368081033", "59755656 520 18335977562972832772", "6371380 46 18053109415537325406", "77188 2 17834956752152113415", "79837 15 18338526231347789841", "9981440 41 17560799883800678062" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45128, 10, -2 }, { 1291, 10, -2 }, { 612, 10, -2 }, { 124, 10, -2 }, { 2039, 10, -2 }, { 611, 10, -2 }, { -6, 10, -2 }, { -53, 10, -1 }, { -453, 10, -2 }, { -1394, 10, -2 }, { -123, 10, -2 }, { -55, 10, -2 }, { -14, 10, -2 }, { -106, 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 { 860443, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2809, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 73, 78, 96, 110, 98, 134, 49, 127, 38, 122, 42, 15, 111, 83, 138, 135, 108, 141, 102, 24, 99, 11, 10, 130, 80, 143, 95, 139, 33, 86, 129, 63, 92, 58, 94, 101, 87, 133, 131, 17, 19, 27, 55, 69, 142, 124, 121, 128, 126, 61, 81, 114, 140, 77, 109, 68, 104, 90, 97, 34, 20, 53, 52, 44, 136, 14, 40, 125, 103, 22, 6, 51, 67, 85, 9, 56, 13, 37, 70, 57, 79, 72, 115, 120, 91, 26, 31, 25, 64, 89, 5, 84, 123, 41, 45, 105, 7, 32, 59, 117, 113, 107, 118, 62, 71, 116, 76, 88, 137, 112, 93, 4, 16, 35, 23, 82, 74, 18, 65, 60, 46, 132, 75, 106, 66, 43, 36, 47, 39, 28, 48, 2, 100, 54, 21, 12, 50, 8, 29, 119, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.11", "10 -0.57", "11 -0.55", "12 -0.55", "13 -0.69", "14 -0.63", "15 -0.63", "16 0.54", "17 0.09", "18 0.11", "19 0.11", "2 1.33", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.11", "25 0.36", "26 0.36", "27 0.37", "28 0.42", "29 0.42", "3 1.33", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 1.49", "5 -0.7", "6 -0.65", "7 -0.65", "8 -0.65", "9 -0.65" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 1 hydrophobe", "1 10 acceptor", "1 13 donor", "1 14 donor", "1 15 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 17 20 21 22 23 24 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } }