PC-Compounds ::= { { id { id cid 55845339 }, 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 }, element { s, f, f, o, 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, 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 }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33 }, aid2 { 26, 27, 19, 29, 15, 16, 9, 9, 13, 14, 16, 25, 11, 12, 15, 34, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 17, 18, 19, 20, 21, 22, 30, 29, 43, 25, 44, 28, 45, 24, 31, 32, 46, 27, 47, 48, 26, 28, 49, 50, 51, 33, 33, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -53598, 10, -4 }, { 48886, 10, -4 }, { 50236, 10, -4 }, { 47866, 10, -4 }, { -2036, 10, -4 }, { -3217, 10, -3 }, { -43038, 10, -4 }, { 10522, 10, -4 }, { -35625, 10, -4 }, { 34081, 10, -4 }, { 20514, 10, -4 }, { 32647, 10, -4 }, { 11422, 10, -4 }, { 23362, 10, -4 }, { 43173, 10, -4 }, { -126, 10, -3 }, { 46474, 10, -4 }, { -13946, 10, -4 }, { 49198, 10, -4 }, { 46828, 10, -4 }, { -18899, 10, -4 }, { -21054, 10, -4 }, { -58971, 10, -4 }, { -61722, 10, -4 }, { -30957, 10, -4 }, { -38063, 10, -4 }, { -49593, 10, -4 }, { -33111, 10, -4 }, { 49902, 10, -4 }, { 52275, 10, -4 }, { -71008, 10, -4 }, { -54962, 10, -4 }, { 52627, 10, -4 }, { 38989, 10, -4 }, { 21383, 10, -4 }, { 15453, 10, -4 }, { 28398, 10, -4 }, { 42388, 10, -4 }, { 1612, 10, -4 }, { 15486, 10, -4 }, { 27622, 10, -4 }, { 21918, 10, -4 }, { 44928, 10, -4 }, { -13306, 10, -4 }, { -17295, 10, -4 }, { -50613, 10, -4 }, { -70198, 10, -4 }, { -64825, 10, -4 }, { -46525, 10, -4 }, { -41181, 10, -4 }, { -38492, 10, -4 }, { 54394, 10, -4 }, { -79654, 10, -4 }, { -6868, 10, -3 }, { -7389, 10, -3 }, { -62324, 10, -4 }, { -45171, 10, -4 }, { -54188, 10, -4 }, { 5502, 10, -3 } }, y { { 1599, 10, -4 }, { -14104, 10, -4 }, { -30065, 10, -4 }, { 10554, 10, -4 }, { 41584, 10, -4 }, { 6963, 10, -4 }, { 25653, 10, -4 }, { 22234, 10, -4 }, { 16295, 10, -4 }, { 13062, 10, -4 }, { 61, 10, -2 }, { 27504, 10, -4 }, { 8043, 10, -4 }, { 28683, 10, -4 }, { 5354, 10, -4 }, { 29688, 10, -4 }, { -8794, 10, -4 }, { 22913, 10, -4 }, { -17932, 10, -4 }, { -12892, 10, -4 }, { 22702, 10, -4 }, { 16687, 10, -4 }, { -3891, 10, -3 }, { -24393, 10, -4 }, { 16263, 10, -4 }, { 10036, 10, -4 }, { -15248, 10, -4 }, { 10248, 10, -4 }, { -26128, 10, -4 }, { -31169, 10, -4 }, { -48076, 10, -4 }, { -3919, 10, -3 }, { -35266, 10, -4 }, { 13646, 10, -4 }, { -4605, 10, -4 }, { 10471, 10, -4 }, { 33473, 10, -4 }, { 31961, 10, -4 }, { 3727, 10, -4 }, { 2743, 10, -4 }, { 2393, 10, -3 }, { 39261, 10, -4 }, { -6069, 10, -4 }, { 2757, 10, -3 }, { 16816, 10, -4 }, { -42857, 10, -4 }, { -20439, 10, -4 }, { -24506, 10, -4 }, { -14815, 10, -4 }, { -19012, 10, -4 }, { 5604, 10, -4 }, { -38281, 10, -4 }, { -44765, 10, -4 }, { -58379, 10, -4 }, { -48127, 10, -4 }, { -34033, 10, -4 }, { -34595, 10, -4 }, { -49517, 10, -4 }, { -4557, 10, -3 } }, z { { -2015, 10, -4 }, { 23028, 10, -4 }, { -2927, 10, -3 }, { 13428, 10, -4 }, { 1238, 10, -3 }, { -30457, 10, -4 }, { -26644, 10, -4 }, { 8518, 10, -4 }, { -22848, 10, -4 }, { -5787, 10, -4 }, { -7246, 10, -4 }, { -884, 10, -4 }, { 4901, 10, -4 }, { 11184, 10, -4 }, { 3332, 10, -4 }, { 935, 10, -3 }, { 4, 10, -4 }, { 6426, 10, -4 }, { 10185, 10, -4 }, { -13324, 10, -4 }, { -6613, 10, -4 }, { 16686, 10, -4 }, { 6128, 10, -4 }, { 173, 10, -3 }, { -9391, 10, -4 }, { 87, 10, -3 }, { 336, 10, -3 }, { 13909, 10, -4 }, { -16471, 10, -4 }, { 7038, 10, -4 }, { 3881, 10, -4 }, { 20899, 10, -4 }, { -629, 10, -3 }, { -15574, 10, -4 }, { -9314, 10, -4 }, { -15963, 10, -4 }, { -9068, 10, -4 }, { 1454, 10, -4 }, { 2817, 10, -4 }, { 13597, 10, -4 }, { 20081, 10, -4 }, { 13617, 10, -4 }, { -21543, 10, -4 }, { -1458, 10, -3 }, { 26884, 10, -4 }, { 213, 10, -4 }, { 7486, 10, -4 }, { -8803, 10, -4 }, { 1383, 10, -3 }, { -2555, 10, -4 }, { 22134, 10, -4 }, { 14966, 10, -4 }, { 9732, 10, -4 }, { 6769, 10, -4 }, { -6683, 10, -4 }, { 27158, 10, -4 }, { 22543, 10, -4 }, { 24484, 10, -4 }, { -8744, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035421DB00000001" }, { 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 { 895155, 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 { 50849, 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 { "10556698 54 14202220786940619951", "11387372 6 18336273388611516683", "117089 54 18343033198014008991", "11796584 16 18189039915843298744", "11828042 207 12324783782791216063", "12422481 6 16701175262251390820", "12559416 39 18123726691707860438", "12623949 98 18193844962282156989", "13383661 66 18118975925808247747", "1361 4 18409732906280827179", "1361 87 18339647715764644638", "13782708 43 18334012813604729835", "14143925 63 18120383300655351239", "14211702 104 18411422825519577475", "14556957 393 14707468305895743159", "14848178 5 18268703923069668072", "15001296 14 18334853917923781754", "15475509 35 17985268727606433385", "15530120 55 17241345602409061902", "16708801 149 9006515857063235047", "17492 89 18342178817734293448", "229767 8 18411710893366396451", "2748736 6 9006783029935707803", "376196 1 9367358028426492113", "3862424 121 17914644716537944638", "4435113 14 18337680805690946883", "484985 159 18266747874920341489", "50009960 94 18263342764555370874", "613672 6 18199450096393442888", "6201320 77 18336554932213121987", "6700243 42 17750216132621966429", "7970288 3 18340208475279671506", "9831232 110 18192993953599676685" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63499, 10, -2 }, { 1797, 10, -2 }, { 619, 10, -2 }, { 217, 10, -2 }, { 937, 10, -2 }, { 464, 10, -2 }, { -134, 10, -2 }, { 2578, 10, -2 }, { -31, 10, -2 }, { 405, 10, -2 }, { 91, 10, -2 }, { 24, 10, -2 }, { -4, 10, -2 }, { 463, 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 { 1331014, 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 { 3623, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 136, 70, 164, 146, 84, 114, 48, 145, 51, 133, 152, 163, 59, 102, 130, 115, 140, 159, 122, 161, 19, 170, 150, 156, 117, 147, 157, 17, 165, 89, 121, 158, 92, 69, 144, 73, 166, 107, 134, 83, 76, 151, 109, 96, 43, 62, 169, 98, 90, 149, 105, 168, 74, 9, 54, 154, 176, 172, 50, 167, 175, 29, 108, 141, 143, 103, 25, 119, 100, 55, 173, 113, 131, 2, 86, 171, 81, 61, 63, 88, 148, 5, 75, 118, 106, 127, 38, 112, 24, 139, 128, 132, 47, 94, 99, 77, 21, 111, 56, 32, 18, 97, 87, 123, 116, 78, 65, 13, 72, 110, 79, 95, 104, 66, 71, 60, 125, 93, 28, 162, 4, 57, 129, 36, 120, 20, 68, 34, 91, 64, 53, 142, 33, 42, 124, 58, 49, 126, 26, 135, 44, 45, 12, 160, 153, 155, 138, 101, 6, 23, 80, 39, 8, 174, 41, 3, 27, 31, 137, 14, 37, 46, 40, 67, 15, 10, 30, 35, 11, 52, 85, 16, 22, 82, 7 } } } } }, 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 { "33", "1 -0.33", "10 0.06", "13 0.3", "14 0.3", "15 0.42", "16 0.54", "17 0.09", "18 0.09", "19 0.19", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "25 0.13", "26 0.1", "27 0.23", "28 -0.15", "29 0.19", "3 -0.19", "30 -0.15", "33 -0.15", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "51 0.15", "52 0.15", "59 0.15", "6 -0.52", "7 -0.52", "8 -0.66", "9 0.91" } }, { 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 { 102, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "3 23 31 32 hydrophobe", "4 1 23 24 27 hydrophobe", "6 17 19 20 29 30 33 rings", "6 18 21 22 25 26 28 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 33, 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 2 } } }