PC-Compounds ::= { { id { id cid 68051264 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36 }, aid2 { 22, 30, 15, 9, 10, 13, 14, 15, 49, 16, 19, 29, 21, 30, 57, 23, 31, 61, 19, 36, 11, 37, 38, 12, 39, 40, 12, 41, 42, 43, 44, 14, 45, 46, 47, 48, 24, 17, 25, 20, 26, 20, 21, 22, 23, 50, 51, 52, 28, 27, 32, 33, 27, 53, 28, 54, 55, 56, 36, 58, 59, 60, 34, 35, 34, 62, 35, 63, 65, 66, 64 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, 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, double, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, 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, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 84724, 10, -4 }, { -53513, 10, -4 }, { -90291, 10, -4 }, { -61011, 10, -4 }, { 36563, 10, -4 }, { 80035, 10, -4 }, { 699, 10, -4 }, { 27345, 10, -4 }, { -93555, 10, -4 }, { -93238, 10, -4 }, { -106608, 10, -4 }, { -106384, 10, -4 }, { -76485, 10, -4 }, { -74689, 10, -4 }, { -51178, 10, -4 }, { 36913, 10, -4 }, { 4936, 10, -3 }, { 6552, 10, -3 }, { 2484, 10, -3 }, { 53717, 10, -4 }, { 70381, 10, -4 }, { 7303, 10, -3 }, { 1242, 10, -3 }, { -37805, 10, -4 }, { 25256, 10, -4 }, { 56783, 10, -4 }, { 12897, 10, -4 }, { 68618, 10, -4 }, { 46813, 10, -4 }, { 90002, 10, -4 }, { -12146, 10, -4 }, { -267, 10, -2 }, { -3608, 10, -3 }, { -1387, 10, -3 }, { -23251, 10, -4 }, { 40889, 10, -4 }, { -94766, 10, -4 }, { -85894, 10, -4 }, { -85561, 10, -4 }, { -94312, 10, -4 }, { -107447, 10, -4 }, { -115215, 10, -4 }, { -114908, 10, -4 }, { -10706, 10, -3 }, { -69422, 10, -4 }, { -73914, 10, -4 }, { -77389, 10, -4 }, { -80963, 10, -4 }, { -58559, 10, -4 }, { 47952, 10, -4 }, { 61957, 10, -4 }, { 74975, 10, -4 }, { 2463, 10, -3 }, { 53485, 10, -4 }, { 4036, 10, -4 }, { 74362, 10, -4 }, { 75218, 10, -4 }, { 57134, 10, -4 }, { 97356, 10, -4 }, { 95548, 10, -4 }, { 1506, 10, -4 }, { -27833, 10, -4 }, { -44454, 10, -4 }, { 45728, 10, -4 }, { -5495, 10, -4 }, { -22032, 10, -4 } }, y { { 25658, 10, -4 }, { -6, 10, -4 }, { 13987, 10, -4 }, { -8743, 10, -4 }, { -17373, 10, -4 }, { 36287, 10, -4 }, { -25617, 10, -4 }, { -37251, 10, -4 }, { 25102, 10, -4 }, { 18926, 10, -4 }, { 30379, 10, -4 }, { 26351, 10, -4 }, { 96, 10, -2 }, { -4234, 10, -4 }, { -6307, 10, -4 }, { -3913, 10, -4 }, { 3902, 10, -4 }, { 18435, 10, -4 }, { -24919, 10, -4 }, { 10932, 10, -4 }, { 25948, 10, -4 }, { 18577, 10, -4 }, { -18567, 10, -4 }, { -11289, 10, -4 }, { 2008, 10, -4 }, { 4278, 10, -4 }, { -5591, 10, -4 }, { 11625, 10, -4 }, { -25769, 10, -4 }, { 30486, 10, -4 }, { -2083, 10, -3 }, { -4955, 10, -4 }, { -22396, 10, -4 }, { -9724, 10, -4 }, { -27166, 10, -4 }, { -3783, 10, -3 }, { 21859, 10, -4 }, { 32956, 10, -4 }, { 25907, 10, -4 }, { 10869, 10, -4 }, { 41224, 10, -4 }, { 25756, 10, -4 }, { 1981, 10, -3 }, { 35062, 10, -4 }, { 16793, 10, -4 }, { 8886, 10, -4 }, { -4334, 10, -4 }, { -11589, 10, -4 }, { -13314, 10, -4 }, { 10646, 10, -4 }, { 30735, 10, -4 }, { 1891, 10, -3 }, { 12378, 10, -4 }, { -1139, 10, -4 }, { -152, 10, -4 }, { 11842, 10, -4 }, { 4383, 10, -3 }, { -22562, 10, -4 }, { 38212, 10, -4 }, { 22377, 10, -4 }, { -35661, 10, -4 }, { 3693, 10, -4 }, { -27814, 10, -4 }, { -46914, 10, -4 }, { -4744, 10, -4 }, { -35866, 10, -4 } }, z { { -7586, 10, -4 }, { 18439, 10, -4 }, { -515, 10, -3 }, { -1689, 10, -4 }, { -694, 10, -4 }, { 13864, 10, -4 }, { -2876, 10, -4 }, { 3999, 10, -4 }, { -14077, 10, -4 }, { 8298, 10, -4 }, { -831, 10, -3 }, { 6403, 10, -4 }, { -6558, 10, -4 }, { -484, 10, -4 }, { 7972, 10, -4 }, { -4629, 10, -4 }, { -5221, 10, -4 }, { 5498, 10, -4 }, { 33, 10, -4 }, { 602, 10, -3 }, { 1757, 10, -3 }, { -6334, 10, -4 }, { -3453, 10, -4 }, { 5182, 10, -4 }, { -7889, 10, -4 }, { -17021, 10, -4 }, { -7248, 10, -4 }, { -17602, 10, -4 }, { 3007, 10, -4 }, { 489, 10, -3 }, { -187, 10, -4 }, { 10759, 10, -4 }, { -308, 10, -3 }, { 8077, 10, -4 }, { -5764, 10, -4 }, { 5842, 10, -4 }, { -24461, 10, -4 }, { -13727, 10, -4 }, { 11879, 10, -4 }, { 15623, 10, -4 }, { -9535, 10, -4 }, { -13286, 10, -4 }, { 8584, 10, -4 }, { 12999, 10, -4 }, { -2209, 10, -4 }, { -17215, 10, -4 }, { 10129, 10, -4 }, { -5643, 10, -4 }, { -10406, 10, -4 }, { 15244, 10, -4 }, { 22689, 10, -4 }, { 24613, 10, -4 }, { -11024, 10, -4 }, { -25855, 10, -4 }, { -10383, 10, -4 }, { -26823, 10, -4 }, { 8969, 10, -4 }, { 3325, 10, -4 }, { 2411, 10, -4 }, { 979, 10, -3 }, { -4085, 10, -4 }, { 17247, 10, -4 }, { -7375, 10, -4 }, { 9117, 10, -4 }, { 12882, 10, -4 }, { -12167, 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 "040E614000000001" }, { 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 { 1049747, 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 { 76271, 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 { "10006869 2 18342453730269923246", "10029044 110 18409729548291966209", "10280341 67 18340762723492415456", "10533779 1 18413102879144537384", "10533779 47 15140951825549971384", "11135609 127 18341043038901958331", "11181472 205 17986962856250243043", "11421887 45 18058721559257337512", "11456790 92 14129054820651174197", "11578821 258 18412546514251836313", "11607047 141 17677323893236365714", "11607047 74 9438817492829743466", "11621639 179 18338224982827795797", "12522641 68 18201441436532563958", "12758862 56 8430324493872267679", "13530399 1 18200600186485116401", "13782708 43 11315677275007260508", "14400156 350 18272368638618000006", "14675020 138 16298104276659715930", "15347591 1 18410855469199495519", "15350500 55 18407759248786269759", "1577012 14 18412824686345689111", "16993089 31 11239995643009185521", "16994733 274 18260827116341873315", "1754911 235 17703793626215300045", "19302320 297 17530970210833949108", "19304671 126 18343027653126808374", "19315958 150 18334579018900606223", "2026 5 9367356929073003069", "20501277 180 18273215296461640617", "20721686 146 18341617053191827180", "21033648 29 17530686502627198191", "212700 22 9943514195203942677", "21298829 104 18408324410384143671", "21585482 111 18410855490620727024", "21792965 106 18263079929636523553", "22149856 69 18113621162061597932", "23576562 1 17202750627688397237", "24771293 8 18114179761735322711", "25269216 80 16988269998143377503", "2851757 41 8862948298871557217", "3918712 181 18270676580211249400", "4403749 210 18336834177986320619", "4516262 110 18342742927297164774", "45270241 37 18339084783303134279", "4561138 5 18191583056231668235", "4760202 170 17775282794491058224", "54039377 194 8646774391211766353", "5937810 71 17989215820343295217", "636775 8 9943534024249893673", "6691757 9 15647053811770839995", "6698420 124 17896046452074614411", "9937071 3 8070028844317810997" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69924, 10, -2 }, { 3705, 10, -2 }, { 466, 10, -2 }, { 132, 10, -2 }, { 6813, 10, -2 }, { 32, 10, -2 }, { 2, 10, -2 }, { -5302, 10, -2 }, { -126, 10, -2 }, { -445, 10, -2 }, { 7, 10, -1 }, { -78, 10, -2 }, { -78, 10, -2 }, { 204, 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 { 1538658, 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 { 3749, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 56, 137, 152, 153, 103, 27, 65, 45, 4, 128, 156, 91, 112, 98, 72, 139, 138, 79, 154, 140, 108, 59, 85, 55, 148, 147, 104, 109, 16, 111, 130, 116, 136, 122, 47, 61, 57, 30, 11, 60, 87, 39, 15, 96, 102, 127, 149, 135, 115, 75, 6, 68, 145, 34, 157, 50, 92, 120, 134, 63, 40, 80, 29, 131, 95, 44, 126, 107, 83, 76, 43, 84, 86, 142, 67, 81, 64, 41, 17, 143, 155, 62, 150, 46, 21, 53, 110, 22, 151, 7, 54, 141, 78, 106, 49, 125, 23, 105, 124, 132, 144, 119, 13, 66, 146, 58, 100, 121, 24, 123, 73, 158, 97, 93, 129, 25, 14, 69, 8, 90, 118, 113, 18, 94, 52, 20, 33, 36, 99, 10, 101, 19, 32, 38, 117, 70, 3, 31, 26, 37, 48, 12, 9, 133, 88, 71, 82, 89, 2, 114, 5, 51, 42, 35, 77, 74, 28 } } } } }, 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 { "48", "1 -0.36", "10 0.27", "13 0.27", "14 0.3", "15 0.54", "16 -0.06", "17 0.03", "18 -0.14", "19 0.14", "2 -0.57", "20 -0.15", "21 0.41", "22 0.08", "23 0.15", "24 0.09", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.3", "3 -0.81", "30 0.55", "31 0.1", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.08", "4 -0.73", "49 0.37", "5 0.33", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.36", "58 0.15", "6 -0.9", "61 0.4", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.6", "8 -0.57", "9 0.27" } }, { 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 { 98, 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 6 cation", "1 6 donor", "1 7 cation", "1 7 donor", "3 5 8 19 cation", "5 3 9 10 11 12 rings", "5 5 8 19 29 36 rings", "6 1 6 18 21 22 30 rings", "6 17 18 20 22 26 28 rings", "6 24 31 32 33 34 35 rings", "6 5 16 19 23 25 27 rings" } } }, count { heavy-atom 36, 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 5 } } }