PC-Compounds ::= { { id { id cid 70767426 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 13, 17, 10, 24, 27, 7, 10, 15, 6, 12, 16, 14, 8, 28, 29, 12, 14, 10, 11, 17, 13, 18, 30, 19, 31, 32, 33, 34, 20, 21, 35, 22, 36, 23, 37, 24, 38, 25, 39, 23, 40, 41, 26, 26, 42, 43, 44, 45, 46 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { -36757, 10, -4 }, { -44255, 10, -4 }, { 59301, 10, -4 }, { -30477, 10, -4 }, { 13323, 10, -4 }, { 13006, 10, -4 }, { -21506, 10, -4 }, { -7147, 10, -4 }, { -34112, 10, -4 }, { -36587, 10, -4 }, { -23887, 10, -4 }, { 1504, 10, -4 }, { -25953, 10, -4 }, { 477, 10, -4 }, { -32733, 10, -4 }, { 24986, 10, -4 }, { -41624, 10, -4 }, { -13131, 10, -4 }, { -17995, 10, -4 }, { 36446, 10, -4 }, { 25202, 10, -4 }, { -4947, 10, -4 }, { -7357, 10, -4 }, { 48123, 10, -4 }, { 36877, 10, -4 }, { 48338, 10, -4 }, { 70884, 10, -4 }, { -24315, 10, -4 }, { -22688, 10, -4 }, { -202, 10, -4 }, { -2377, 10, -4 }, { -23794, 10, -4 }, { -40972, 10, -4 }, { -35312, 10, -4 }, { -50307, 10, -4 }, { -11122, 10, -4 }, { -19923, 10, -4 }, { 36647, 10, -4 }, { 16633, 10, -4 }, { 3416, 10, -4 }, { -833, 10, -4 }, { 3704, 10, -3 }, { 57057, 10, -4 }, { 78816, 10, -4 }, { 69196, 10, -4 }, { 74451, 10, -4 } }, y { { 2154, 10, -3 }, { -1137, 10, -3 }, { -6169, 10, -4 }, { -21428, 10, -4 }, { -12, 10, -1 }, { -23958, 10, -4 }, { -20039, 10, -4 }, { -18852, 10, -4 }, { 2928, 10, -4 }, { -10244, 10, -4 }, { 1209, 10, -3 }, { -8477, 10, -4 }, { 23367, 10, -4 }, { -28096, 10, -4 }, { -35051, 10, -4 }, { -438, 10, -3 }, { 9137, 10, -4 }, { 12102, 10, -4 }, { 34799, 10, -4 }, { -915, 10, -3 }, { 8023, 10, -4 }, { 23459, 10, -4 }, { 34592, 10, -4 }, { -1518, 10, -4 }, { 15656, 10, -4 }, { 10885, 10, -4 }, { 2153, 10, -4 }, { -11358, 10, -4 }, { -28778, 10, -4 }, { 709, 10, -4 }, { -37752, 10, -4 }, { -3882, 10, -3 }, { -3533, 10, -3 }, { -41447, 10, -4 }, { 6235, 10, -4 }, { 3532, 10, -4 }, { 43392, 10, -4 }, { -18764, 10, -4 }, { 12287, 10, -4 }, { 23586, 10, -4 }, { 43256, 10, -4 }, { 25318, 10, -4 }, { 17324, 10, -4 }, { -3092, 10, -4 }, { 11647, 10, -4 }, { 3606, 10, -4 } }, z { { -11435, 10, -4 }, { 15792, 10, -4 }, { 846, 10, -3 }, { -19, 10, -3 }, { -4082, 10, -4 }, { 2045, 10, -4 }, { -11642, 10, -4 }, { -7418, 10, -4 }, { 929, 10, -4 }, { 6011, 10, -4 }, { 4549, 10, -4 }, { -9907, 10, -4 }, { -3331, 10, -4 }, { -28, 10, -4 }, { 4435, 10, -4 }, { -4106, 10, -4 }, { -8779, 10, -4 }, { 136, 10, -2 }, { -2856, 10, -4 }, { 2257, 10, -4 }, { -10487, 10, -4 }, { 14305, 10, -4 }, { 6214, 10, -4 }, { 2239, 10, -4 }, { -10502, 10, -4 }, { -4141, 10, -4 }, { 8069, 10, -4 }, { -17678, 10, -4 }, { -18163, 10, -4 }, { -15333, 10, -4 }, { 3864, 10, -4 }, { 9414, 10, -4 }, { 11619, 10, -4 }, { -4053, 10, -4 }, { -1452, 10, -3 }, { 19958, 10, -4 }, { -9167, 10, -4 }, { 7333, 10, -4 }, { -15586, 10, -4 }, { 21248, 10, -4 }, { 6973, 10, -4 }, { -15464, 10, -4 }, { -4536, 10, -4 }, { 13498, 10, -4 }, { 13262, 10, -4 }, { -2185, 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 "0437D34200000003" }, { 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 { 768693, 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 { 40701, 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 { "100830 39 18412259498940692072", "10670039 82 18339098016370939772", "11112241 14 16269654550550773321", "11135609 187 18123460576240925913", "11370993 70 18192427468223890189", "11595378 159 18335404769576725242", "12035758 1 18265354875692832745", "12107183 9 17901093136851562810", "12467345 10 18260264136170479130", "12596602 18 17894345597326823992", "12788726 201 18266470969688100150", "13140716 1 18270685388803784897", "13403585 85 18271798060764932000", "13583140 156 17458632168126069736", "14117953 113 18191024508482685532", "14251751 93 18408322159921403112", "14790565 3 17836934391630610569", "17492 54 17984956277636625677", "18336668 15 18261390104707517564", "20511986 3 17896021179833098504", "20715895 44 17973719178274729549", "22749437 52 18267026050750076532", "22956985 138 17181097051053432963", "23559900 14 18051972519770477495", "3117164 225 18047177554600779058", "3504750 166 18270948129677301006", "392239 28 18272094932498110288", "4409770 3 18408877430710793103", "469060 322 18267042680942497027", "7226269 152 18343016710061060984", "9981440 41 18336265618140257931" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5231, 10, -1 }, { 1126, 10, -2 }, { 403, 10, -2 }, { 121, 10, -2 }, { 1871, 10, -2 }, { 57, 10, -2 }, { 1, 10, -1 }, { -3, 10, -1 }, { 186, 10, -2 }, { -438, 10, -2 }, { 2, 10, -1 }, { -32, 10, -2 }, { 24, 10, -2 }, { 15, 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 { 1154558, 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 { 285, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 119, 100, 140, 159, 65, 43, 62, 111, 165, 146, 121, 86, 142, 66, 45, 63, 99, 48, 56, 76, 127, 80, 6, 143, 153, 162, 160, 87, 124, 136, 164, 161, 1, 77, 21, 134, 71, 54, 150, 163, 105, 84, 120, 69, 11, 131, 145, 36, 7, 115, 149, 148, 53, 85, 107, 29, 81, 67, 96, 151, 109, 137, 92, 78, 41, 108, 72, 113, 23, 61, 132, 42, 83, 8, 130, 158, 70, 118, 135, 122, 116, 138, 46, 18, 57, 2, 58, 110, 32, 123, 37, 52, 91, 31, 93, 147, 13, 125, 38, 129, 154, 133, 60, 104, 16, 64, 35, 22, 26, 25, 39, 34, 95, 155, 59, 47, 112, 128, 73, 50, 55, 139, 103, 89, 79, 101, 152, 102, 33, 82, 88, 68, 157, 30, 74, 40, 15, 5, 94, 44, 106, 12, 97, 17, 49, 9, 117, 98, 28, 114, 4, 51, 156, 24, 10, 14, 20, 90, 19, 144, 126, 141, 75, 27 } } } } }, 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 -0.28", "10 0.72", "12 -0.3", "13 0.14", "14 0.14", "15 0.3", "16 -0.02", "17 -0.01", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.28", "3 -0.36", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.66", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.59", "6 -0.71", "7 0.48", "8 -0.18", "9 -0.09" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 acceptor", "5 1 9 11 13 17 rings", "5 5 6 8 12 14 rings", "6 11 13 18 19 22 23 rings", "6 16 20 21 24 25 26 rings" } } }, count { heavy-atom 27, 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 1 } } }