PC-Compounds ::= { { id { id cid 53347994 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { o, o, o, o, n, n, n, n, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 18, 19, 30, 33, 32, 34, 11, 17, 18, 19, 22, 52, 8, 9, 21, 26, 10, 26, 12, 13, 35, 14, 36, 37, 15, 38, 39, 16, 40, 41, 16, 42, 43, 44, 45, 19, 20, 46, 21, 47, 48, 49, 50, 51, 23, 24, 25, 53, 54, 55, 56, 57, 58, 59, 60, 61, 27, 28, 29, 30, 62, 31, 63, 32, 32, 64, 65, 66, 67, 68, 69, 70 }, order { double, double, single, single, single, single, single, 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, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 5, top 19, bottom 20, below 46, parity any, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 9061, 10, -4 }, { 54441, 10, -4 }, { -53546, 10, -4 }, { -76502, 10, -4 }, { 29017, 10, -4 }, { 34263, 10, -4 }, { -7164, 10, -4 }, { -15554, 10, -4 }, { -12701, 10, -4 }, { -25635, 10, -4 }, { 36819, 10, -4 }, { 35833, 10, -4 }, { 32444, 10, -4 }, { 43575, 10, -4 }, { 40205, 10, -4 }, { 39225, 10, -4 }, { 36599, 10, -4 }, { 15112, 10, -4 }, { 42993, 10, -4 }, { 47146, 10, -4 }, { 765, 10, -3 }, { 3783, 10, -3 }, { 40699, 10, -4 }, { 50321, 10, -4 }, { 26213, 10, -4 }, { -27009, 10, -4 }, { -39694, 10, -4 }, { -40518, 10, -4 }, { -51216, 10, -4 }, { -52864, 10, -4 }, { -63563, 10, -4 }, { -64387, 10, -4 }, { -41309, 10, -4 }, { -87784, 10, -4 }, { 4741, 10, -3 }, { 25507, 10, -4 }, { 39771, 10, -4 }, { 33995, 10, -4 }, { 21791, 10, -4 }, { 54309, 10, -4 }, { 42116, 10, -4 }, { 3639, 10, -3 }, { 50742, 10, -4 }, { 45441, 10, -4 }, { 28883, 10, -4 }, { 30056, 10, -4 }, { 55098, 10, -4 }, { 42574, 10, -4 }, { 52061, 10, -4 }, { 8398, 10, -4 }, { 11287, 10, -4 }, { 24881, 10, -4 }, { 42845, 10, -4 }, { 32048, 10, -4 }, { 49284, 10, -4 }, { 52431, 10, -4 }, { 48955, 10, -4 }, { 5935, 10, -3 }, { 28539, 10, -4 }, { 17092, 10, -4 }, { 2391, 10, -3 }, { -31358, 10, -4 }, { -50881, 10, -4 }, { -72083, 10, -4 }, { -43724, 10, -4 }, { -36899, 10, -4 }, { -34294, 10, -4 }, { -96558, 10, -4 }, { -86959, 10, -4 }, { -89561, 10, -4 } }, y { { 17282, 10, -4 }, { -10587, 10, -4 }, { -1817, 10, -3 }, { -5232, 10, -4 }, { 8721, 10, -4 }, { -21531, 10, -4 }, { 7195, 10, -4 }, { 923, 10, -4 }, { 16161, 10, -4 }, { 15901, 10, -4 }, { 14463, 10, -4 }, { 29735, 10, -4 }, { 8813, 10, -4 }, { 36059, 10, -4 }, { 15158, 10, -4 }, { 30385, 10, -4 }, { 1106, 10, -4 }, { 10719, 10, -4 }, { -10796, 10, -4 }, { 9762, 10, -4 }, { 4324, 10, -4 }, { -33848, 10, -4 }, { -30925, 10, -4 }, { -39756, 10, -4 }, { -43782, 10, -4 }, { 6707, 10, -4 }, { 3619, 10, -4 }, { -5876, 10, -4 }, { 10113, 10, -4 }, { -8879, 10, -4 }, { 7113, 10, -4 }, { -2383, 10, -4 }, { -24348, 10, -4 }, { 1852, 10, -4 }, { 11946, 10, -4 }, { 33296, 10, -4 }, { 33578, 10, -4 }, { -2025, 10, -4 }, { 10351, 10, -4 }, { 34281, 10, -4 }, { 4692, 10, -3 }, { 11384, 10, -4 }, { 12168, 10, -4 }, { 34625, 10, -4 }, { 33407, 10, -4 }, { -272, 10, -3 }, { 13146, 10, -4 }, { 18649, 10, -4 }, { 4132, 10, -4 }, { -6576, 10, -4 }, { 8214, 10, -4 }, { -20649, 10, -4 }, { -40201, 10, -4 }, { -26231, 10, -4 }, { -24314, 10, -4 }, { -49763, 10, -4 }, { -40719, 10, -4 }, { -33812, 10, -4 }, { -53264, 10, -4 }, { -3975, 10, -3 }, { -45957, 10, -4 }, { -10723, 10, -4 }, { 17558, 10, -4 }, { 12546, 10, -4 }, { -31442, 10, -4 }, { -30167, 10, -4 }, { -17085, 10, -4 }, { -1653, 10, -4 }, { 12618, 10, -4 }, { -45, 10, -3 } }, z { { -2951, 10, -4 }, { 3657, 10, -4 }, { -19365, 10, -4 }, { -10537, 10, -4 }, { 5185, 10, -4 }, { 7059, 10, -4 }, { 17088, 10, -4 }, { 8724, 10, -4 }, { 2537, 10, -3 }, { 22393, 10, -4 }, { -5508, 10, -4 }, { -5265, 10, -4 }, { -19048, 10, -4 }, { -16802, 10, -4 }, { -30559, 10, -4 }, { -30284, 10, -4 }, { 1516, 10, -3 }, { 5572, 10, -4 }, { 8131, 10, -4 }, { 21876, 10, -4 }, { 17188, 10, -4 }, { 414, 10, -4 }, { -1435, 10, -3 }, { 7057, 10, -4 }, { 1577, 10, -4 }, { 12421, 10, -4 }, { 6514, 10, -4 }, { -3671, 10, -4 }, { 10943, 10, -4 }, { -9426, 10, -4 }, { 5185, 10, -4 }, { -4998, 10, -4 }, { -23309, 10, -4 }, { -5439, 10, -4 }, { -4395, 10, -4 }, { -5885, 10, -4 }, { 4225, 10, -4 }, { -19249, 10, -4 }, { -21003, 10, -4 }, { -15392, 10, -4 }, { -16721, 10, -4 }, { -40114, 10, -4 }, { -29936, 10, -4 }, { -38249, 10, -4 }, { -32342, 10, -4 }, { 23027, 10, -4 }, { 15166, 10, -4 }, { 26365, 10, -4 }, { 29895, 10, -4 }, { 16838, 10, -4 }, { 26746, 10, -4 }, { 1084, 10, -3 }, { -19787, 10, -4 }, { -19176, 10, -4 }, { -15856, 10, -4 }, { 3102, 10, -4 }, { 17894, 10, -4 }, { 5391, 10, -4 }, { -3394, 10, -4 }, { -2978, 10, -4 }, { 12073, 10, -4 }, { -6861, 10, -4 }, { 18861, 10, -4 }, { 9123, 10, -4 }, { -31294, 10, -4 }, { -15144, 10, -4 }, { -27555, 10, -4 }, { -10974, 10, -4 }, { -7281, 10, -4 }, { 5121, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E069A00000001" }, { 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 { 1001133, 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 { 50751, 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 { "10554248 39 18259990357981228849", "10622 236 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"376196 1 17026015222791782344", "4073 2 17915162732342574019", "4093350 32 17967813868476937949", "44317340 157 17386009507143072529", "46194498 28 17894912914755491974", "474144 1 18271813397249718726", "513532 50 17561369478807042870", "5223283 242 17459469940426101609", "59682541 52 18260550017709931565", "60123966 16 17386012784060707444" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64634, 10, -2 }, { 1921, 10, -2 }, { 438, 10, -2 }, { 266, 10, -2 }, { 3945, 10, -2 }, { 35, 10, -1 }, { -85, 10, -2 }, { 291, 10, -2 }, { -599, 10, -2 }, { -1066, 10, -2 }, { -218, 10, -2 }, { -138, 10, -2 }, { -143, 10, -2 }, { -46, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1345058, 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 { 3681, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 48, 5, 129, 21, 56, 100, 12, 36, 113, 122, 59, 104, 127, 42, 68, 54, 131, 125, 105, 120, 128, 22, 25, 60, 92, 24, 39, 58, 8, 90, 37, 62, 114, 71, 73, 44, 80, 94, 35, 7, 93, 109, 66, 121, 95, 57, 53, 83, 101, 78, 55, 65, 102, 76, 67, 124, 23, 11, 17, 33, 97, 26, 81, 28, 14, 112, 132, 64, 61, 47, 52, 72, 75, 38, 79, 119, 96, 30, 70, 117, 99, 116, 20, 50, 108, 103, 18, 84, 130, 32, 82, 29, 98, 27, 110, 13, 88, 89, 86, 74, 107, 34, 9, 31, 69, 87, 19, 51, 16, 46, 40, 77, 118, 49, 126, 123, 91, 106, 43, 10, 41, 85, 63, 3, 45, 111, 15, 115, 4, 6, 2 } } } } }, 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 { "29", "1 -0.57", "10 -0.23", "11 0.3", "17 0.36", "18 0.57", "19 0.57", "2 -0.57", "21 0.32", "22 0.3", "26 0.46", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 -0.15", "32 0.08", "33 0.28", "34 0.28", "4 -0.36", "5 -0.66", "52 0.37", "6 -0.73", "62 0.15", "63 0.15", "64 0.15", "7 0.58", "8 -0.71", "9 -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 { 122, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 8 10 26 cation", "4 22 23 24 25 hydrophobe", "5 7 8 9 10 26 rings", "6 11 12 13 14 15 16 rings", "6 27 28 29 30 31 32 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }