PC-Compounds ::= { { id { id cid 53465638 }, 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 }, element { s, 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, 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, 1, 1, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 2, 3, 4, 11, 7, 8, 11, 23, 15, 17, 41, 9, 27, 28, 10, 29, 30, 10, 31, 32, 33, 34, 12, 13, 16, 19, 20, 15, 25, 26, 35, 36, 37, 24, 38, 18, 39, 40, 21, 22, 21, 42, 22, 43, 44, 45, 24, 46, 47, 48, 49, 50, 51, 52, 53 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { -22122, 10, -4 }, { -13512, 10, -4 }, { -31957, 10, -4 }, { -12668, 10, -4 }, { -44104, 10, -4 }, { 39389, 10, -4 }, { -19743, 10, -4 }, { -1495, 10, -4 }, { -9654, 10, -4 }, { -2999, 10, -4 }, { -30714, 10, -4 }, { -24531, 10, -4 }, { -10155, 10, -4 }, { 61559, 10, -4 }, { 53792, 10, -4 }, { -32609, 10, -4 }, { 32399, 10, -4 }, { 17577, 10, -4 }, { -3777, 10, -4 }, { -2665, 10, -4 }, { 10088, 10, -4 }, { 112, 10, -2 }, { -51632, 10, -4 }, { -46427, 10, -4 }, { 58048, 10, -4 }, { 76712, 10, -4 }, { -28689, 10, -4 }, { -22613, 10, -4 }, { 7965, 10, -4 }, { -1885, 10, -4 }, { -14362, 10, -4 }, { -2301, 10, -4 }, { 6581, 10, -4 }, { -9568, 10, -4 }, { 58569, 10, -4 }, { 56657, 10, -4 }, { 56845, 10, -4 }, { -28307, 10, -4 }, { 35301, 10, -4 }, { 35432, 10, -4 }, { 36586, 10, -4 }, { -9465, 10, -4 }, { -7444, 10, -4 }, { 14919, 10, -4 }, { 16917, 10, -4 }, { -62345, 10, -4 }, { -5292, 10, -3 }, { 47434, 10, -4 }, { 63726, 10, -4 }, { 60387, 10, -4 }, { 79417, 10, -4 }, { 81957, 10, -4 }, { 80355, 10, -4 } }, y { { -10863, 10, -4 }, { -4525, 10, -4 }, { -20712, 10, -4 }, { -17232, 10, -4 }, { 158, 10, -4 }, { 6657, 10, -4 }, { -22748, 10, -4 }, { -26461, 10, -4 }, { -32304, 10, -4 }, { -38342, 10, -4 }, { 1976, 10, -4 }, { 12601, 10, -4 }, { 14165, 10, -4 }, { -4136, 10, -4 }, { 8603, 10, -4 }, { 21963, 10, -4 }, { 18789, 10, -4 }, { 17177, 10, -4 }, { 21369, 10, -4 }, { 8466, 10, -4 }, { 22876, 10, -4 }, { 9972, 10, -4 }, { 9459, 10, -4 }, { 20436, 10, -4 }, { -15388, 10, -4 }, { -1958, 10, -4 }, { -28267, 10, -4 }, { -14909, 10, -4 }, { -21223, 10, -4 }, { -29653, 10, -4 }, { -398, 10, -2 }, { -2676, 10, -3 }, { -43095, 10, -4 }, { -45882, 10, -4 }, { -728, 10, -3 }, { 1662, 10, -3 }, { 11773, 10, -4 }, { 30503, 10, -4 }, { 27234, 10, -4 }, { 21504, 10, -4 }, { 4235, 10, -4 }, { 25876, 10, -4 }, { 3022, 10, -4 }, { 28495, 10, -4 }, { 5524, 10, -4 }, { 7811, 10, -4 }, { 27608, 10, -4 }, { -18025, 10, -4 }, { -24454, 10, -4 }, { -12577, 10, -4 }, { 5903, 10, -4 }, { -11109, 10, -4 }, { 1034, 10, -4 } }, z { { 12917, 10, -4 }, { 22741, 10, -4 }, { 17047, 10, -4 }, { 328, 10, -4 }, { 4753, 10, -4 }, { 139, 10, -3 }, { -11553, 10, -4 }, { 3894, 10, -4 }, { -17724, 10, -4 }, { -5512, 10, -4 }, { 4323, 10, -4 }, { -207, 10, -3 }, { -2276, 10, -4 }, { 4692, 10, -4 }, { 948, 10, -4 }, { -843, 10, -3 }, { -2881, 10, -4 }, { -267, 10, -3 }, { 7824, 10, -4 }, { -12571, 10, -4 }, { 7628, 10, -4 }, { -12769, 10, -4 }, { -1539, 10, -4 }, { -8205, 10, -4 }, { -5081, 10, -4 }, { 4798, 10, -4 }, { -8468, 10, -4 }, { -18592, 10, -4 }, { 2162, 10, -4 }, { 14348, 10, -4 }, { -24141, 10, -4 }, { -23679, 10, -4 }, { -7792, 10, -4 }, { -1009, 10, -4 }, { 14777, 10, -4 }, { 7873, 10, -4 }, { -9109, 10, -4 }, { -13605, 10, -4 }, { 3508, 10, -4 }, { -1308, 10, -3 }, { 10893, 10, -4 }, { 15923, 10, -4 }, { -20669, 10, -4 }, { 15576, 10, -4 }, { -20872, 10, -4 }, { -1073, 10, -4 }, { -13094, 10, -4 }, { -4581, 10, -4 }, { -2715, 10, -4 }, { -15408, 10, -4 }, { 11924, 10, -4 }, { 7739, 10, -4 }, { -5088, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032FD22600000001" }, { 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 { 545752, 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 { 45694, 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 { "10483366 6 18198603597500692111", "107951 10 17676488319869404723", "11112241 14 17631712959760283784", "11135609 149 16764192998193430583", "11524674 6 18272364257223207326", "11578080 2 17413586495676422689", "12166972 35 12463561894839588818", "12422481 6 18192460608624037411", "12596602 18 13039185888718967188", "12633257 1 17629504117734687304", "13004483 165 17479163615371962231", "13402501 40 18338517443987282790", "13583140 156 17486485186113477360", "14028597 1 17702957928895656049", "14866123 147 18339918319995142758", "15403338 16 17243285029388517306", "15664445 248 17185588019655758381", "17859628 97 18408601452960080698", "20721686 146 14780372425245054207", "20905425 154 18260838090241679707", "21344244 246 18270672074711369727", "21703447 108 17409916355906142424", "21781055 127 18126874636352579228", "23419403 2 17540583104152005601", "23559900 14 18261388992406433360", "23728640 28 18337673138978735251", "3004659 81 18040155098704385048", "3298306 158 18335981961024417237", "3383291 50 18413105065330220706", "338550 245 18261397771561309342", "4015057 19 18129925901510571664", "4017518 198 18201719523222735198", "404807 14 16835457350320997478", "484985 159 18261940959843415142", "513202 73 18117003384631082363", "5265222 85 18335430109947341284", "532947 4 18198346156374784430", "5364581 5 18053083306669016912", "559249 180 18260543407765922952", "59755656 215 18115303372398469373", "6138700 20 18337390443972674316", "6437827 68 18335422361588591676", "7226269 152 18131348596695119376" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51224, 10, -2 }, { 1257, 10, -2 }, { 379, 10, -2 }, { 14, 10, -1 }, { 26, 10, 0 }, { 342, 10, -2 }, { -25, 10, -2 }, { -208, 10, -2 }, { -117, 10, -2 }, { -189, 10, -2 }, { 94, 10, -2 }, { -94, 10, -2 }, { 57, 10, -2 }, { 73, 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 { 1064165, 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 "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 48, 149, 53, 28, 135, 151, 49, 16, 85, 119, 123, 109, 41, 158, 112, 37, 77, 40, 70, 4, 103, 64, 129, 108, 105, 143, 138, 156, 100, 62, 124, 115, 142, 122, 56, 136, 89, 118, 75, 128, 113, 117, 84, 146, 45, 139, 145, 147, 14, 43, 60, 33, 127, 90, 29, 82, 137, 13, 78, 57, 140, 110, 81, 5, 126, 120, 121, 87, 55, 36, 144, 54, 157, 73, 47, 114, 106, 133, 96, 12, 160, 80, 141, 153, 134, 104, 30, 93, 42, 155, 8, 10, 65, 125, 51, 150, 66, 3, 61, 99, 31, 44, 102, 22, 94, 116, 25, 74, 107, 76, 83, 46, 131, 92, 19, 130, 159, 52, 79, 58, 101, 154, 24, 71, 148, 59, 9, 38, 132, 88, 39, 63, 95, 15, 98, 7, 50, 97, 91, 68, 72, 67, 152, 27, 18, 111, 69, 86, 20, 2, 34, 26, 32, 6, 17, 23, 11, 21, 35 } } } } }, 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 1.45", "11 0.3", "15 0.27", "16 -0.15", "17 0.41", "18 -0.14", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.16", "24 -0.15", "3 -0.65", "38 0.15", "4 -0.85", "41 0.36", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.62", "6 -0.9", "7 0.36", "8 0.36" } }, { 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 { 8, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 14 25 26 hydrophobe", "5 4 7 8 9 10 rings", "6 13 18 19 20 21 22 rings", "6 5 11 12 16 23 24 rings" } } }, count { heavy-atom 26, 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 } } }