PC-Compounds ::= { { id { id cid 643684 }, 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 }, element { o, o, o, 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, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 6, 51, 21, 55, 21, 5, 6, 22, 23, 7, 24, 25, 11, 26, 12, 27, 28, 9, 10, 29, 30, 13, 31, 32, 14, 33, 34, 17, 35, 36, 16, 37, 38, 15, 39, 40, 18, 41, 42, 19, 43, 44, 20, 45, 46, 18, 47, 48, 21, 49, 50, 52, 53, 54 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 11, bottom 4, below 26, parity counterclockwise, type tetrahedral }, planar { left 17, ltop 11, lbottom 47, right 18, rtop 14, rbottom 48, 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 }, conformers { { x { { 27128, 10, -4 }, { -46758, 10, -4 }, { -39639, 10, -4 }, { 28764, 10, -4 }, { 1595, 10, -3 }, { 28953, 10, -4 }, { 2791, 10, -4 }, { 9347, 10, -4 }, { -4609, 10, -4 }, { 20683, 10, -4 }, { 4196, 10, -3 }, { -9379, 10, -4 }, { -16346, 10, -4 }, { 34597, 10, -4 }, { -30362, 10, -4 }, { -22209, 10, -4 }, { 40637, 10, -4 }, { 37353, 10, -4 }, { -41875, 10, -4 }, { -34381, 10, -4 }, { -42606, 10, -4 }, { 37213, 10, -4 }, { 30178, 10, -4 }, { 17128, 10, -4 }, { 15174, 10, -4 }, { 20447, 10, -4 }, { 1119, 10, -4 }, { 3653, 10, -4 }, { 10384, 10, -4 }, { 1006, 10, -3 }, { -5634, 10, -4 }, { -5432, 10, -4 }, { 1984, 10, -3 }, { 19553, 10, -4 }, { 49775, 10, -4 }, { 45775, 10, -4 }, { -7918, 10, -4 }, { -10292, 10, -4 }, { -15291, 10, -4 }, { -15424, 10, -4 }, { 42102, 10, -4 }, { 35483, 10, -4 }, { -31569, 10, -4 }, { -31068, 10, -4 }, { -23591, 10, -4 }, { -21443, 10, -4 }, { 42352, 10, -4 }, { 36664, 10, -4 }, { -51433, 10, -4 }, { -40693, 10, -4 }, { 26465, 10, -4 }, { -35605, 10, -4 }, { -33486, 10, -4 }, { -43441, 10, -4 }, { -47155, 10, -4 } }, y { { -15702, 10, -4 }, { -1147, 10, -4 }, { 20073, 10, -4 }, { -2293, 10, -3 }, { -31369, 10, -4 }, { -11049, 10, -4 }, { -24171, 10, -4 }, { 18537, 10, -4 }, { 23954, 10, -4 }, { 26881, 10, -4 }, { -2848, 10, -4 }, { -33449, 10, -4 }, { 15712, 10, -4 }, { 21412, 10, -4 }, { 20749, 10, -4 }, { -25742, 10, -4 }, { 10959, 10, -4 }, { 2177, 10, -3 }, { 12015, 10, -4 }, { -3485, 10, -3 }, { 11197, 10, -4 }, { -2955, 10, -3 }, { -19274, 10, -4 }, { -39646, 10, -4 }, { -36015, 10, -4 }, { -4594, 10, -4 }, { -16281, 10, -4 }, { -19226, 10, -4 }, { 18055, 10, -4 }, { 8285, 10, -4 }, { 24697, 10, -4 }, { 34182, 10, -4 }, { 37257, 10, -4 }, { 27112, 10, -4 }, { -8003, 10, -4 }, { -2498, 10, -4 }, { -41356, 10, -4 }, { -38345, 10, -4 }, { 543, 10, -3 }, { 15185, 10, -4 }, { 27684, 10, -4 }, { 11487, 10, -4 }, { 30935, 10, -4 }, { 21476, 10, -4 }, { -1772, 10, -3 }, { -21034, 10, -4 }, { 1209, 10, -3 }, { 31389, 10, -4 }, { 15999, 10, -4 }, { 1926, 10, -4 }, { -7924, 10, -4 }, { -39435, 10, -4 }, { -42842, 10, -4 }, { -29129, 10, -4 }, { -2011, 10, -4 } }, z { { 20076, 10, -4 }, { 14864, 10, -4 }, { 18894, 10, -4 }, { -3002, 10, -4 }, { -2439, 10, -4 }, { 6725, 10, -4 }, { -5538, 10, -4 }, { -7472, 10, -4 }, { -10711, 10, -4 }, { -13561, 10, -4 }, { 5999, 10, -4 }, { -5624, 10, -4 }, { -5299, 10, -4 }, { -1016, 10, -3 }, { -8994, 10, -4 }, { -8747, 10, -4 }, { 11811, 10, -4 }, { 4593, 10, -4 }, { -4012, 10, -4 }, { -8441, 10, -4 }, { 11039, 10, -4 }, { -721, 10, -4 }, { -13244, 10, -4 }, { -9553, 10, -4 }, { 7472, 10, -4 }, { 4429, 10, -4 }, { 1886, 10, -4 }, { -15292, 10, -4 }, { 3424, 10, -4 }, { -11287, 10, -4 }, { -21612, 10, -4 }, { -6827, 10, -4 }, { -1009, 10, -3 }, { -24469, 10, -4 }, { 11745, 10, -4 }, { -4251, 10, -4 }, { -1308, 10, -3 }, { 4148, 10, -4 }, { -8975, 10, -4 }, { 5615, 10, -4 }, { -15129, 10, -4 }, { -14628, 10, -4 }, { -51, 10, -2 }, { -19916, 10, -4 }, { -1407, 10, -4 }, { -18615, 10, -4 }, { 22481, 10, -4 }, { 9606, 10, -4 }, { -758, 10, -3 }, { -8135, 10, -4 }, { 25869, 10, -4 }, { 1423, 10, -4 }, { -15867, 10, -4 }, { -10673, 10, -4 }, { 24627, 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 "0009D26400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 84707, 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 { 35579, 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 { "10670039 82 18195815287256379270", "10708813 3 18338516447000884703", "12788726 201 17692545823699158549", "13583140 156 17241595139934657131", "14464042 87 18124308569739540439", "19734167 9 17984387885627142434", "20765182 20 18118994458259436833", "21623110 236 18341608197164330447", "21673915 165 18266451182283423292", "338550 245 18261957452622768180", "5282274 181 18410852149088204492", "6287921 2 18127699214528031639", "6438718 38 18059008526762807542", "653340 110 18053650658298673504", "7064713 232 18343293786553599224" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41456, 10, -2 }, { 964, 10, -2 }, { 523, 10, -2 }, { 152, 10, -2 }, { 375, 10, -2 }, { 353, 10, -2 }, { 6, 10, -1 }, { -332, 10, -2 }, { 373, 10, -2 }, { 135, 10, -2 }, { -169, 10, -2 }, { 43, 10, -2 }, { -55, 10, -2 }, { -197, 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 { 766731, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2599, 10, -1 } } } } }, 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 { 1, 116, 96, 95, 79, 118, 15, 44, 117, 11, 58, 89, 3, 24, 93, 109, 56, 42, 5, 29, 51, 105, 9, 46, 26, 57, 98, 49, 41, 13, 112, 76, 10, 7, 102, 66, 60, 69, 107, 25, 8, 18, 113, 4, 72, 19, 63, 20, 70, 48, 94, 40, 74, 50, 100, 91, 64, 54, 65, 43, 16, 21, 99, 55, 39, 114, 104, 68, 45, 103, 111, 78, 59, 106, 22, 110, 36, 82, 31, 14, 53, 73, 47, 34, 86, 6, 27, 81, 101, 37, 62, 108, 83, 30, 77, 87, 33, 71, 115, 84, 35, 38, 80, 61, 85, 2, 23, 90, 12, 92, 32, 67, 97, 28, 52, 75, 88, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.68", "11 0.14", "14 0.14", "17 -0.29", "18 -0.29", "19 0.06", "2 -0.65", "21 0.66", "3 -0.57", "47 0.15", "48 0.15", "51 0.4", "55 0.5", "6 0.28" } }, { 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 { 15, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "3 2 3 21 anion", "5 4 5 7 12 16 hydrophobe" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }