PC-Compounds ::= { { id { id cid 71562427 }, 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 { cl, s, o, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 20, 25, 27, 12, 13, 12, 14, 15, 18, 21, 26, 24, 32, 55, 32, 22, 24, 46, 27, 31, 16, 17, 14, 15, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 19, 20, 21, 44, 23, 22, 23, 45, 25, 47, 48, 49, 50, 51, 28, 29, 52, 30, 53, 31, 32, 54 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 3, top 15, bottom 14, below 33, 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 }, conformers { { x { { -16124, 10, -4 }, { 55379, 10, -4 }, { -54154, 10, -4 }, { -6051, 10, -3 }, { -27939, 10, -4 }, { 13677, 10, -4 }, { 32358, 10, -4 }, { 21979, 10, -4 }, { 11152, 10, -4 }, { 27556, 10, -4 }, { 45662, 10, -4 }, { -63262, 10, -4 }, { -47978, 10, -4 }, { -47883, 10, -4 }, { -34213, 10, -4 }, { -77539, 10, -4 }, { -61284, 10, -4 }, { -14251, 10, -4 }, { -7075, 10, -4 }, { -7495, 10, -4 }, { 6856, 10, -4 }, { 13611, 10, -4 }, { 6436, 10, -4 }, { 35876, 10, -4 }, { 50554, 10, -4 }, { 593, 10, -3 }, { 44514, 10, -4 }, { 35582, 10, -4 }, { 27294, 10, -4 }, { 28181, 10, -4 }, { 37444, 10, -4 }, { 19665, 10, -4 }, { -5443, 10, -3 }, { -47029, 10, -4 }, { -40019, 10, -4 }, { -28607, 10, -4 }, { -35151, 10, -4 }, { -78831, 10, -4 }, { -84757, 10, -4 }, { -80001, 10, -4 }, { -63169, 10, -4 }, { -67815, 10, -4 }, { -50963, 10, -4 }, { -12538, 10, -4 }, { 11048, 10, -4 }, { 32087, 10, -4 }, { 56399, 10, -4 }, { 52582, 10, -4 }, { 12972, 10, -4 }, { -584, 10, -4 }, { 475, 10, -4 }, { 34909, 10, -4 }, { 20207, 10, -4 }, { 38784, 10, -4 }, { 16162, 10, -4 } }, y { { -37847, 10, -4 }, { -9421, 10, -4 }, { 8815, 10, -4 }, { -1607, 10, -4 }, { -1637, 10, -3 }, { 2987, 10, -4 }, { -33746, 10, -4 }, { 41395, 10, -4 }, { 41823, 10, -4 }, { -15836, 10, -4 }, { 10093, 10, -4 }, { 9281, 10, -4 }, { -4053, 10, -4 }, { -672, 10, -3 }, { -3812, 10, -4 }, { 7879, 10, -4 }, { 22479, 10, -4 }, { -16394, 10, -4 }, { -6747, 10, -4 }, { -2582, 10, -3 }, { -6527, 10, -4 }, { -15955, 10, -4 }, { -256, 10, -2 }, { -24458, 10, -4 }, { -21146, 10, -4 }, { 122, 10, -2 }, { 4393, 10, -4 }, { 8606, 10, -4 }, { 19361, 10, -4 }, { 25488, 10, -4 }, { 2052, 10, -3 }, { 36741, 10, -4 }, { -11341, 10, -4 }, { -17327, 10, -4 }, { -1146, 10, -4 }, { 4506, 10, -4 }, { -1866, 10, -4 }, { -1673, 10, -4 }, { 8058, 10, -4 }, { 15815, 10, -4 }, { 3102, 10, -3 }, { 23171, 10, -4 }, { 23379, 10, -4 }, { 156, 10, -4 }, { -33177, 10, -4 }, { -8619, 10, -4 }, { -30339, 10, -4 }, { -17015, 10, -4 }, { 19094, 10, -4 }, { 18291, 10, -4 }, { 7191, 10, -4 }, { 379, 10, -3 }, { 2282, 10, -3 }, { 24684, 10, -4 }, { 48978, 10, -4 } }, z { { 9282, 10, -4 }, { 13347, 10, -4 }, { -4925, 10, -4 }, { 15151, 10, -4 }, { -8172, 10, -4 }, { -20708, 10, -4 }, { 9319, 10, -4 }, { -11842, 10, -4 }, { 814, 10, -3 }, { -5175, 10, -4 }, { -2291, 10, -4 }, { 6183, 10, -4 }, { -3999, 10, -4 }, { 10857, 10, -4 }, { -10289, 10, -4 }, { 1057, 10, -4 }, { 13529, 10, -4 }, { -7328, 10, -4 }, { -14401, 10, -4 }, { 422, 10, -4 }, { -13724, 10, -4 }, { -5974, 10, -4 }, { 1102, 10, -4 }, { 2089, 10, -4 }, { 439, 10, -4 }, { -28353, 10, -4 }, { 9914, 10, -4 }, { 19632, 10, -4 }, { 16632, 10, -4 }, { 4181, 10, -4 }, { -4845, 10, -4 }, { 749, 10, -4 }, { -9066, 10, -4 }, { 13365, 10, -4 }, { 1607, 10, -3 }, { -5799, 10, -4 }, { -21042, 10, -4 }, { -416, 10, -3 }, { 929, 10, -3 }, { -6073, 10, -4 }, { 694, 10, -3 }, { 22291, 10, -4 }, { 17105, 10, -4 }, { -2069, 10, -3 }, { 7273, 10, -4 }, { -10736, 10, -4 }, { 1479, 10, -4 }, { -949, 10, -3 }, { -33133, 10, -4 }, { -21991, 10, -4 }, { -36424, 10, -4 }, { 29333, 10, -4 }, { 24107, 10, -4 }, { -14777, 10, -4 }, { -14053, 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 "0443F4BB00000008" }, { 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 { 1086808, 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 { 71151, 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 { "10319926 262 16950287291673145751", "10674148 151 18269845358617318180", "11828532 37 15697424659262083963", "12107183 9 18411410726648958434", "12422481 6 18186235130753441885", "12633257 1 18117254030300295826", "12925494 130 18339355396259405075", "13150687 139 9078251415376436522", "13878862 14 18339059524589170285", "14020679 6 18040996275721532618", "14849402 71 18409172125180213373", "15238133 3 18201433723123467362", "15348495 7 18187651323220898867", "15475509 84 17832133923208989290", "16992727 255 17973739253511196476", "21033648 29 18189034465587380733", "22122407 14 18272098167141007155", "23516275 137 14058137282358211672", "24893992 56 18413389848322740603", "2838139 119 17561072610387936051", "3117164 225 18261675977598779403", "338550 245 18342459231390216025", "3680242 22 18341899588714398297", "373842 8 18340485539773901137", "5104073 3 18187643656140143339", "513532 50 13039188086950691138", "6086070 43 18271817868516291222" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61322, 10, -2 }, { 1511, 10, -2 }, { 469, 10, -2 }, { 181, 10, -2 }, { 2692, 10, -2 }, { 203, 10, -2 }, { 57, 10, -2 }, { 407, 10, -2 }, { -679, 10, -2 }, { -399, 10, -2 }, { -74, 10, -2 }, { -38, 10, -2 }, { 62, 10, -2 }, { -82, 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 { 1278825, 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 { 3519, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 8, 34, 100, 173, 160, 126, 76, 112, 104, 122, 109, 103, 116, 149, 78, 89, 24, 117, 153, 144, 133, 17, 128, 82, 50, 154, 40, 161, 180, 113, 9, 111, 93, 105, 11, 31, 90, 67, 65, 110, 137, 179, 146, 182, 164, 99, 97, 158, 20, 72, 167, 148, 165, 170, 25, 106, 132, 181, 81, 125, 86, 49, 55, 177, 121, 87, 54, 68, 33, 15, 156, 29, 42, 74, 80, 51, 30, 142, 59, 174, 14, 69, 38, 36, 41, 84, 62, 57, 46, 47, 178, 108, 119, 13, 64, 45, 107, 172, 92, 141, 175, 5, 159, 124, 134, 152, 39, 83, 163, 145, 32, 35, 66, 71, 12, 23, 75, 7, 176, 19, 114, 94, 143, 131, 140, 22, 130, 43, 129, 171, 166, 73, 118, 79, 18, 70, 26, 147, 162, 135, 98, 37, 85, 101, 6, 27, 56, 4, 63, 96, 115, 168, 123, 138, 52, 88, 53, 157, 16, 3, 77, 58, 61, 139, 95, 102, 1, 2, 155, 169, 91, 60, 136, 151, 150, 48, 21, 127, 28, 44, 120, 10 } } } } }, 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 { "37", "1 -0.18", "10 -0.55", "11 -0.62", "12 0.56", "13 0.28", "14 0.28", "15 0.28", "18 0.08", "19 -0.15", "2 -0.33", "20 0.18", "21 0.08", "22 0.12", "23 -0.15", "24 0.57", "25 0.29", "26 0.28", "27 0.41", "28 -0.15", "29 -0.15", "3 -0.56", "30 0.09", "31 0.16", "32 0.63", "4 -0.56", "44 0.15", "45 0.15", "46 0.37", "5 -0.36", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "6 -0.36", "7 -0.57", "8 -0.65", "9 -0.57" } }, { 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 { 11, 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 { "14", "1 10 donor", "1 11 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 12 16 17 hydrophobe", "3 8 9 32 anion", "5 3 4 12 13 14 rings", "6 11 27 28 29 30 31 rings", "6 18 19 20 21 22 23 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }