PC-Compounds ::= { { id { id cid 70685168 }, 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 }, element { o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 22, 22, 23, 24, 24, 24 }, aid2 { 7, 38, 21, 24, 21, 5, 6, 25, 26, 7, 27, 28, 8, 29, 30, 10, 31, 9, 32, 33, 34, 35, 36, 12, 37, 13, 14, 39, 40, 16, 41, 15, 42, 43, 21, 44, 45, 18, 46, 20, 47, 18, 22, 48, 49, 50, 20, 23, 51, 52, 53, 23, 54, 55, 56, 57, 58 }, order { single, single, single, single, double, 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, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 5, bottom 10, below 31, parity clockwise, type tetrahedral }, planar { left 10, ltop 7, lbottom 37, right 12, rtop 16, rbottom 41, parity any, type planar }, planar { left 15, ltop 13, lbottom 46, right 18, rtop 17, rbottom 50, parity same, type planar }, planar { left 16, ltop 12, lbottom 47, right 20, rtop 19, rbottom 53, parity same, type planar }, planar { left 22, ltop 17, lbottom 54, right 23, rtop 19, rbottom 55, 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, 56, 57, 58 }, conformers { { x { { 3281, 10, -4 }, { 1663, 10, -3 }, { -624, 10, -4 }, { 26559, 10, -4 }, { 21617, 10, -4 }, { 41794, 10, -4 }, { 6338, 10, -4 }, { 46816, 10, -4 }, { 61974, 10, -4 }, { -185, 10, -4 }, { -1411, 10, -4 }, { -9603, 10, -4 }, { -6335, 10, -4 }, { 10821, 10, -4 }, { -17304, 10, -4 }, { -15767, 10, -4 }, { -36409, 10, -4 }, { -30475, 10, -4 }, { -30357, 10, -4 }, { -25187, 10, -4 }, { 8123, 10, -4 }, { -43887, 10, -4 }, { -41371, 10, -4 }, { 14963, 10, -4 }, { 23443, 10, -4 }, { 22, 10, -1 }, { 25874, 10, -4 }, { 25535, 10, -4 }, { 44913, 10, -4 }, { 46393, 10, -4 }, { 2357, 10, -4 }, { 42466, 10, -4 }, { 43572, 10, -4 }, { 66653, 10, -4 }, { 65336, 10, -4 }, { 6553, 10, -3 }, { 311, 10, -3 }, { -6391, 10, -4 }, { -9621, 10, -4 }, { 1115, 10, -4 }, { -12764, 10, -4 }, { -8966, 10, -4 }, { 2252, 10, -4 }, { 18962, 10, -4 }, { 14481, 10, -4 }, { -14086, 10, -4 }, { -12599, 10, -4 }, { -29118, 10, -4 }, { -43636, 10, -4 }, { -3728, 10, -3 }, { -22223, 10, -4 }, { -34549, 10, -4 }, { -29449, 10, -4 }, { -52509, 10, -4 }, { -48291, 10, -4 }, { 22322, 10, -4 }, { 16721, 10, -4 }, { 4942, 10, -4 } }, y { { 3778, 10, -3 }, { -19514, 10, -4 }, { -34851, 10, -4 }, { 11392, 10, -4 }, { 25138, 10, -4 }, { 11182, 10, -4 }, { 26189, 10, -4 }, { -2623, 10, -4 }, { -2955, 10, -4 }, { 2765, 10, -3 }, { -25732, 10, -4 }, { 19275, 10, -4 }, { -11237, 10, -4 }, { -28868, 10, -4 }, { -6514, 10, -4 }, { 20685, 10, -4 }, { -11354, 10, -4 }, { -6469, 10, -4 }, { 586, 10, -4 }, { 12319, 10, -4 }, { -28346, 10, -4 }, { -433, 10, -4 }, { 4583, 10, -4 }, { -17882, 10, -4 }, { 3809, 10, -4 }, { 8769, 10, -4 }, { 27335, 10, -4 }, { 32953, 10, -4 }, { 18648, 10, -4 }, { 1399, 10, -3 }, { 17626, 10, -4 }, { -5359, 10, -4 }, { -10159, 10, -4 }, { -586, 10, -4 }, { -12913, 10, -4 }, { 4257, 10, -4 }, { 3599, 10, -3 }, { 38242, 10, -4 }, { -32521, 10, -4 }, { -27744, 10, -4 }, { 11205, 10, -4 }, { -9311, 10, -4 }, { -4702, 10, -4 }, { -21982, 10, -4 }, { -38957, 10, -4 }, { -2956, 10, -4 }, { 28974, 10, -4 }, { -16209, 10, -4 }, { -19236, 10, -4 }, { -2883, 10, -4 }, { -4819, 10, -4 }, { -6512, 10, -4 }, { 14119, 10, -4 }, { 3588, 10, -4 }, { 12166, 10, -4 }, { -10581, 10, -4 }, { -27375, 10, -4 }, { -14077, 10, -4 } }, z { { -17162, 10, -4 }, { 11679, 10, -4 }, { 11274, 10, -4 }, { -4033, 10, -4 }, { -858, 10, -3 }, { -2621, 10, -4 }, { -939, 10, -3 }, { 1594, 10, -4 }, { 2686, 10, -4 }, { 408, 10, -3 }, { -17719, 10, -4 }, { 8676, 10, -4 }, { -16492, 10, -4 }, { -9105, 10, -4 }, { -25609, 10, -4 }, { 21667, 10, -4 }, { -10155, 10, -4 }, { -23063, 10, -4 }, { 18476, 10, -4 }, { 26282, 10, -4 }, { 5711, 10, -4 }, { -3091, 10, -4 }, { 9101, 10, -4 }, { 25795, 10, -4 }, { -11301, 10, -4 }, { 5582, 10, -4 }, { -18464, 10, -4 }, { -1933, 10, -4 }, { 4783, 10, -4 }, { -12175, 10, -4 }, { -14899, 10, -4 }, { 11273, 10, -4 }, { -5676, 10, -4 }, { -6922, 10, -4 }, { 5738, 10, -4 }, { 10115, 10, -4 }, { 10243, 10, -4 }, { -18092, 10, -4 }, { -15104, 10, -4 }, { -28204, 10, -4 }, { 2204, 10, -4 }, { -6058, 10, -4 }, { -18426, 10, -4 }, { -11653, 10, -4 }, { -11339, 10, -4 }, { -35379, 10, -4 }, { 27939, 10, -4 }, { -364, 10, -3 }, { -12637, 10, -4 }, { -30747, 10, -4 }, { 13568, 10, -4 }, { 25727, 10, -4 }, { 36118, 10, -4 }, { -8399, 10, -4 }, { 12754, 10, -4 }, { 29266, 10, -4 }, { 30941, 10, -4 }, { 27997, 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 "043691F000000008" }, { 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 { 178298, 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 { 30447, 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 { "11578080 2 16518234067787591484", "11828532 37 16413774120247456511", "12422481 6 17914619358887393742", "12788726 201 17630903783300312548", "13165053 137 14015077881864597406", "13947920 75 18202001071292360544", "14251751 93 18059860498192882754", "14840074 17 18412544288566622816", "15406563 42 13335020453023481426", "20600515 1 17696428079245430712", "35225 105 17399828349563969111", "445580 8 18271801307027088435", "6287921 2 17771921436519412014" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4763, 10, -1 }, { 827, 10, -2 }, { 427, 10, -2 }, { 272, 10, -2 }, { 765, 10, -2 }, { 1, 10, -1 }, { -52, 10, -2 }, { -31, 10, -2 }, { -71, 10, -2 }, { 95, 10, -2 }, { 41, 10, -2 }, { -191, 10, -2 }, { 22, 10, -2 }, { -255, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 900242, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2931, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 8, 57, 49, 3, 72, 32, 10, 84, 50, 2, 74, 105, 71, 6, 16, 5, 21, 48, 33, 81, 85, 41, 18, 106, 59, 83, 82, 89, 68, 24, 23, 34, 96, 61, 28, 27, 53, 64, 110, 90, 73, 51, 11, 104, 36, 25, 100, 88, 86, 93, 22, 45, 19, 101, 46, 76, 30, 4, 91, 67, 65, 99, 87, 95, 102, 75, 108, 80, 66, 38, 40, 7, 94, 92, 37, 103, 97, 78, 52, 55, 62, 60, 35, 47, 26, 107, 20, 109, 58, 1, 13, 39, 29, 31, 77, 44, 98, 9, 54, 56, 79, 69, 63, 42, 17, 14, 12, 43, 15, 70 } } } } }, 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 { "27", "1 -0.68", "10 -0.29", "12 -0.15", "13 0.14", "14 0.06", "15 -0.29", "16 -0.15", "17 0.28", "18 -0.29", "19 0.28", "2 -0.43", "20 -0.29", "21 0.66", "22 -0.29", "23 -0.29", "24 0.28", "3 -0.57", "37 0.15", "38 0.4", "41 0.15", "46 0.15", "47 0.15", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "7 0.42" } }, { 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 { 15, 10, 0 } }, { 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 { "6", "1 1 acceptor", "1 1 donor", "1 3 acceptor", "1 9 hydrophobe", "4 11 13 14 15 hydrophobe", "4 4 5 6 8 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 3, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }