PC-Compounds ::= { { id { id cid 73604000 }, 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, 56, 57, 58, 59, 60 }, element { 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, 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, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 11, 53, 12, 54, 15, 55, 20, 27, 19, 27, 8, 10, 17, 21, 9, 15, 29, 11, 12, 19, 13, 14, 30, 14, 31, 16, 32, 20, 24, 25, 33, 34, 18, 35, 18, 23, 36, 22, 37, 38, 39, 40, 23, 22, 41, 42, 43, 44, 45, 46, 26, 47, 48, 49, 50, 51, 52, 56, 57, 28, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, double, 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, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 17, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 15, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 12, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 13, bottom 14, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 9, bottom 14, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 9, bottom 16, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 8, bottom 18, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 12, top 18, bottom 23, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 4, top 22, bottom 13, below 41, parity counterclockwise, 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, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -19802, 10, -4 }, { -36342, 10, -4 }, { -9631, 10, -4 }, { 3677, 10, -3 }, { -27781, 10, -4 }, { 57778, 10, -4 }, { 4123, 10, -4 }, { -9015, 10, -4 }, { -1883, 10, -3 }, { 10533, 10, -4 }, { -11358, 10, -4 }, { -28545, 10, -4 }, { 24928, 10, -4 }, { 509, 10, -4 }, { -17243, 10, -4 }, { -37729, 10, -4 }, { 14765, 10, -4 }, { -2971, 10, -3 }, { -29075, 10, -4 }, { 34372, 10, -4 }, { 6, 10, -2 }, { 28735, 10, -4 }, { -40906, 10, -4 }, { 30667, 10, -4 }, { 25226, 10, -4 }, { -5201, 10, -3 }, { 48939, 10, -4 }, { 50032, 10, -4 }, { -4925, 10, -4 }, { 12085, 10, -4 }, { -755, 10, -3 }, { -23442, 10, -4 }, { 5109, 10, -4 }, { -2919, 10, -4 }, { -2079, 10, -3 }, { -46767, 10, -4 }, { 11662, 10, -4 }, { 15621, 10, -4 }, { -36119, 10, -4 }, { -26845, 10, -4 }, { 43857, 10, -4 }, { -3665, 10, -4 }, { -6445, 10, -4 }, { 923, 10, -3 }, { 35325, 10, -4 }, { 28586, 10, -4 }, { 41416, 10, -4 }, { 29285, 10, -4 }, { 2597, 10, -3 }, { 17993, 10, -4 }, { 23285, 10, -4 }, { 35122, 10, -4 }, { -14481, 10, -4 }, { -42477, 10, -4 }, { -15469, 10, -4 }, { -60346, 10, -4 }, { -53061, 10, -4 }, { 49121, 10, -4 }, { 59807, 10, -4 }, { 42275, 10, -4 } }, y { { -29103, 10, -4 }, { -17629, 10, -4 }, { 31553, 10, -4 }, { 17, 10, -2 }, { -3031, 10, -4 }, { 1003, 10, -3 }, { 4528, 10, -4 }, { 7566, 10, -4 }, { -4811, 10, -4 }, { -8874, 10, -4 }, { -17641, 10, -4 }, { -5704, 10, -4 }, { -12612, 10, -4 }, { -20543, 10, -4 }, { 20702, 10, -4 }, { 6398, 10, -4 }, { 15799, 10, -4 }, { 1908, 10, -3 }, { -128, 10, -3 }, { -424, 10, -4 }, { 3904, 10, -4 }, { 12477, 10, -4 }, { 5273, 10, -4 }, { -244, 10, -2 }, { -17313, 10, -4 }, { 8692, 10, -4 }, { 7002, 10, -4 }, { 8661, 10, -4 }, { 9245, 10, -4 }, { -6925, 10, -4 }, { -1647, 10, -3 }, { -5331, 10, -4 }, { -29848, 10, -4 }, { -22717, 10, -4 }, { 24149, 10, -4 }, { 5759, 10, -4 }, { 24966, 10, -4 }, { 18285, 10, -4 }, { 27909, 10, -4 }, { 19194, 10, -4 }, { -2717, 10, -4 }, { -5674, 10, -4 }, { 11766, 10, -4 }, { 5577, 10, -4 }, { 20889, 10, -4 }, { 11945, 10, -4 }, { -25608, 10, -4 }, { -22813, 10, -4 }, { -33944, 10, -4 }, { -25325, 10, -4 }, { -9336, 10, -4 }, { -21301, 10, -4 }, { -36615, 10, -4 }, { -17048, 10, -4 }, { 39305, 10, -4 }, { 13211, 10, -4 }, { 7096, 10, -4 }, { -107, 10, -3 }, { 12901, 10, -4 }, { 15497, 10, -4 } }, z { { -7067, 10, -4 }, { 9474, 10, -4 }, { 654, 10, -3 }, { -8699, 10, -4 }, { -25655, 10, -4 }, { -3904, 10, -4 }, { 7535, 10, -4 }, { -1257, 10, -4 }, { -2733, 10, -4 }, { 2001, 10, -4 }, { -6669, 10, -4 }, { 9371, 10, -4 }, { 7188, 10, -4 }, { 2452, 10, -4 }, { 154, 10, -3 }, { 7403, 10, -4 }, { 5688, 10, -4 }, { 10435, 10, -4 }, { -13648, 10, -4 }, { 5258, 10, -4 }, { 22551, 10, -4 }, { 11067, 10, -4 }, { -7277, 10, -4 }, { -1187, 10, -4 }, { 21864, 10, -4 }, { -13808, 10, -4 }, { -11806, 10, -4 }, { -2666, 10, -3 }, { -11365, 10, -4 }, { -8744, 10, -4 }, { -16904, 10, -4 }, { 18982, 10, -4 }, { -1019, 10, -4 }, { 12618, 10, -4 }, { -8274, 10, -4 }, { 13554, 10, -4 }, { 10773, 10, -4 }, { -4969, 10, -4 }, { 9156, 10, -4 }, { 21019, 10, -4 }, { 10307, 10, -4 }, { 2555, 10, -3 }, { 25346, 10, -4 }, { 29011, 10, -4 }, { 858, 10, -3 }, { 21996, 10, -4 }, { 626, 10, -4 }, { -11938, 10, -4 }, { 1409, 10, -4 }, { 23686, 10, -4 }, { 29016, 10, -4 }, { 24426, 10, -4 }, { -10197, 10, -4 }, { 16997, 10, -4 }, { 7141, 10, -4 }, { -8542, 10, -4 }, { -24482, 10, -4 }, { -31551, 10, -4 }, { -29128, 10, -4 }, { -30203, 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 "04631BA000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1177075, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 60946, 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 { "10366900 7 18272083890258375073", "10498660 4 18411696629800124582", "10670039 82 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} }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2941, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "22", "1 -0.68", "11 0.28", "12 0.28", "15 0.28", "16 0.14", "19 0.49", "2 -0.68", "20 0.28", "23 -0.12", "26 -0.3", "27 0.66", "28 0.06", "3 -0.68", "4 -0.43", "5 -0.57", "53 0.4", "54 0.4", "55 0.4", "56 0.15", "57 0.15", "6 -0.57", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 38, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "3 13 24 25 hydrophobe", "6 7 10 13 17 20 22 rings", "6 7 8 9 10 11 14 rings", "8 8 9 12 15 16 18 19 23 rings" } } }, count { heavy-atom 28, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }