PC-Compounds ::= { { id { id cid 422102 }, 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 }, element { o, o, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 10, 11, 17, 6, 12, 31, 7, 17, 34, 7, 10, 11, 9, 10, 13, 11, 14, 15, 32, 33, 18, 35, 19, 36, 21, 22, 17, 20, 37, 38, 19, 39, 40, 23, 24, 25, 41, 26, 42, 28, 43, 29, 44, 27, 45, 27, 46, 47, 30, 48, 30, 49, 50 }, order { double, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -34923, 10, -4 }, { -4311, 10, -4 }, { 15081, 10, -4 }, { -9574, 10, -4 }, { 7151, 10, -4 }, { -13737, 10, -4 }, { -5875, 10, -4 }, { -33325, 10, -4 }, { -25331, 10, -4 }, { -27893, 10, -4 }, { -11321, 10, -4 }, { 1526, 10, -4 }, { -46618, 10, -4 }, { -30623, 10, -4 }, { -25, 10, -2 }, { 30325, 10, -4 }, { 16873, 10, -4 }, { -51855, 10, -4 }, { -43868, 10, -4 }, { 41072, 10, -4 }, { -1897, 10, -4 }, { -6796, 10, -4 }, { 43016, 10, -4 }, { 48875, 10, -4 }, { -5638, 10, -4 }, { -10539, 10, -4 }, { -996, 10, -3 }, { 52968, 10, -4 }, { 58826, 10, -4 }, { 60872, 10, -4 }, { -16981, 10, -4 }, { 933, 10, -3 }, { 6264, 10, -4 }, { 10152, 10, -4 }, { -53048, 10, -4 }, { -24601, 10, -4 }, { 33192, 10, -4 }, { 29594, 10, -4 }, { -62164, 10, -4 }, { -47952, 10, -4 }, { 1433, 10, -4 }, { -731, 10, -3 }, { 36888, 10, -4 }, { 4735, 10, -3 }, { -5194, 10, -4 }, { -13912, 10, -4 }, { -12878, 10, -4 }, { 54554, 10, -4 }, { 64979, 10, -4 }, { 68618, 10, -4 } }, y { { 10938, 10, -4 }, { -32827, 10, -4 }, { -26514, 10, -4 }, { 13459, 10, -4 }, { -9745, 10, -4 }, { 1144, 10, -4 }, { -9751, 10, -4 }, { -11886, 10, -4 }, { -23287, 10, -4 }, { 893, 10, -4 }, { -22759, 10, -4 }, { 20502, 10, -4 }, { -12539, 10, -4 }, { -35386, 10, -4 }, { 33968, 10, -4 }, { -15789, 10, -4 }, { -18157, 10, -4 }, { -24605, 10, -4 }, { -36012, 10, -4 }, { -11564, 10, -4 }, { 45081, 10, -4 }, { 35187, 10, -4 }, { 1932, 10, -4 }, { -21228, 10, -4 }, { 57591, 10, -4 }, { 47697, 10, -4 }, { 58899, 10, -4 }, { 5847, 10, -4 }, { -17312, 10, -4 }, { -3775, 10, -4 }, { 1929, 10, -3 }, { 21749, 10, -4 }, { 14827, 10, -4 }, { -1841, 10, -4 }, { -3779, 10, -4 }, { -44427, 10, -4 }, { -25163, 10, -4 }, { -8419, 10, -4 }, { -25103, 10, -4 }, { -45404, 10, -4 }, { 44174, 10, -4 }, { 26523, 10, -4 }, { 9497, 10, -4 }, { -31797, 10, -4 }, { 66312, 10, -4 }, { 48715, 10, -4 }, { 68638, 10, -4 }, { 16386, 10, -4 }, { -24803, 10, -4 }, { -728, 10, -4 } }, z { { -4136, 10, -4 }, { -2957, 10, -4 }, { 1747, 10, -4 }, { -1279, 10, -3 }, { -12323, 10, -4 }, { -8417, 10, -4 }, { -8198, 10, -4 }, { 1011, 10, -4 }, { 1308, 10, -4 }, { -3875, 10, -4 }, { -3249, 10, -4 }, { -7012, 10, -4 }, { 5371, 10, -4 }, { 5978, 10, -4 }, { -1728, 10, -4 }, { -13695, 10, -4 }, { -7081, 10, -4 }, { 10015, 10, -4 }, { 1032, 10, -3 }, { -4029, 10, -4 }, { -10056, 10, -4 }, { 11434, 10, -4 }, { -1449, 10, -4 }, { 2162, 10, -4 }, { -515, 10, -3 }, { 16339, 10, -4 }, { 8046, 10, -4 }, { 7507, 10, -4 }, { 11117, 10, -4 }, { 13789, 10, -4 }, { -16619, 10, -4 }, { -14624, 10, -4 }, { 1113, 10, -4 }, { -17964, 10, -4 }, { 5232, 10, -4 }, { 6316, 10, -4 }, { -18639, 10, -4 }, { -21788, 10, -4 }, { 13396, 10, -4 }, { 13938, 10, -4 }, { -20359, 10, -4 }, { 1797, 10, -3 }, { -6271, 10, -4 }, { 166, 10, -4 }, { -11607, 10, -4 }, { 26612, 10, -4 }, { 11865, 10, -4 }, { 9595, 10, -4 }, { 16016, 10, -4 }, { 20765, 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 "000670D600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1089088, 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 { 50897, 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 18193276291163649033", "11059845 2 17758662366614771842", "11115154 58 17914020198581944989", "11297750 10 18115296925831640103", "12293681 160 17975945732375540261", "12788726 201 18335997414933959124", "12925494 130 17762888871657293530", "13008946 282 17768825504835412651", "13140716 1 18410015437555384774", "13540713 4 17681262584980480295", "13965767 371 17106223092645877284", "140371 6 18337961060501001805", "14363568 33 17978226385463378496", "14955137 171 18266740362394325515", "150020 26 17983568899424808033", "15230672 131 17040644358064915540", "15351339 4 17905351837280698444", "15775530 1 17767986237148614262", "15950262 2 15049216130524014921", "17980427 23 17845095241477152671", "18785283 64 17979359990293136459", "19315092 285 16734358639595111168", "21796203 349 17902828419038644554", "22956985 138 17756988174538865647", "23366157 5 17684939389668552087", "23559900 14 18192141810608337923", "23845131 108 17616817630483008961", "283562 15 18050558544176331373", "3886686 26 17467890997194914434", "392239 28 18409172107947856650", "469060 322 18337969921260853696", "508706 21 18126003767967298876", "5171179 24 18121762079788280351", "6004065 56 18342166817775120991", "653340 110 18195529195036740304", "79837 15 18050005489463406904", "9777508 108 17979081483386656212", "9896288 288 18193833748360651618", "9981440 41 17686060492155265457" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58982, 10, -2 }, { 1078, 10, -2 }, { 813, 10, -2 }, { 129, 10, -2 }, { 1239, 10, -2 }, { 1666, 10, -2 }, { 13, 10, -2 }, { -1341, 10, -2 }, { 508, 10, -2 }, { -552, 10, -2 }, { 173, 10, -2 }, { 36, 10, -2 }, { 44, 10, -2 }, { 71, 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 { 1305027, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3123, 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 { 2, 54, 82, 30, 10, 125, 138, 39, 46, 22, 36, 24, 12, 51, 23, 49, 86, 17, 94, 96, 60, 74, 34, 137, 124, 47, 102, 139, 133, 28, 90, 121, 112, 71, 4, 68, 127, 56, 79, 113, 98, 81, 110, 29, 53, 19, 15, 120, 99, 103, 131, 73, 18, 128, 40, 25, 77, 8, 33, 45, 107, 6, 31, 58, 132, 89, 106, 3, 62, 69, 109, 11, 135, 7, 48, 97, 59, 55, 44, 20, 70, 119, 43, 111, 57, 61, 38, 21, 42, 88, 130, 92, 5, 65, 78, 140, 117, 115, 66, 76, 75, 67, 85, 13, 32, 50, 26, 83, 63, 118, 9, 95, 84, 16, 122, 100, 72, 129, 64, 14, 35, 123, 114, 27, 126, 1, 134, 136, 101, 104, 105, 87, 91, 93, 41, 37, 80, 108, 52, 116 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "10 0.47", "11 0.47", "12 0.51", "13 -0.15", "14 -0.15", "15 -0.14", "16 0.2", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.4", "34 0.37", "35 0.15", "36 0.15", "39 0.15", "4 -0.87", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.54", "50 0.15", "6 0.11", "7 0.12", "8 0.09", "9 0.09" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "6 15 21 22 25 26 27 rings", "6 20 23 24 28 29 30 rings", "6 6 7 8 9 10 11 rings", "6 8 9 13 14 18 19 rings" } } }, count { heavy-atom 30, 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 19 } } }