PC-Compounds ::= { { id { id cid 57484979 }, 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 }, element { s, s, o, 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, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 34 }, aid2 { 4, 5, 7, 16, 23, 27, 15, 33, 34, 21, 22, 15, 23, 47, 23, 26, 11, 13, 14, 15, 12, 35, 36, 17, 18, 37, 38, 39, 40, 41, 42, 19, 20, 19, 43, 20, 44, 45, 46, 24, 48, 49, 25, 50, 51, 52, 53, 54, 55, 56, 57, 27, 28, 58, 29, 30, 31, 59, 32, 60, 33, 61, 33, 62, 63, 64, 65 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -45949, 10, -4 }, { 23711, 10, -4 }, { 738, 10, -4 }, { -60417, 10, -4 }, { -40698, 10, -4 }, { 70055, 10, -4 }, { -38985, 10, -4 }, { 5338, 10, -4 }, { 23725, 10, -4 }, { -1452, 10, -3 }, { -23995, 10, -4 }, { -29492, 10, -4 }, { -10042, 10, -4 }, { -21952, 10, -4 }, { -1967, 10, -4 }, { -39627, 10, -4 }, { -22532, 10, -4 }, { -41518, 10, -4 }, { -27599, 10, -4 }, { -46587, 10, -4 }, { -2417, 10, -3 }, { -4513, 10, -3 }, { 17182, 10, -4 }, { -1998, 10, -3 }, { -56222, 10, -4 }, { 34739, 10, -4 }, { 36397, 10, -4 }, { 43819, 10, -4 }, { 57266, 10, -4 }, { 39192, 10, -4 }, { 66085, 10, -4 }, { 4801, 10, -3 }, { 61456, 10, -4 }, { 83669, 10, -4 }, { -32492, 10, -4 }, { -19032, 10, -4 }, { -536, 10, -3 }, { -2704, 10, -4 }, { -1855, 10, -3 }, { -24562, 10, -4 }, { -15709, 10, -4 }, { -31174, 10, -4 }, { -13229, 10, -4 }, { -47063, 10, -4 }, { -22001, 10, -4 }, { -55976, 10, -4 }, { 2173, 10, -4 }, { -19957, 10, -4 }, { -2017, 10, -3 }, { -37846, 10, -4 }, { -49212, 10, -4 }, { -22711, 10, -4 }, { -24523, 10, -4 }, { -9102, 10, -4 }, { -64162, 10, -4 }, { -52333, 10, -4 }, { -60731, 10, -4 }, { 44011, 10, -4 }, { 61272, 10, -4 }, { 28748, 10, -4 }, { 76401, 10, -4 }, { 44347, 10, -4 }, { 89075, 10, -4 }, { 88319, 10, -4 }, { 84659, 10, -4 } }, y { { -20892, 10, -4 }, { 28303, 10, -4 }, { 18384, 10, -4 }, { -20501, 10, -4 }, { -25505, 10, -4 }, { -30468, 10, -4 }, { -30436, 10, -4 }, { 29251, 10, -4 }, { 13136, 10, -4 }, { 35794, 10, -4 }, { 34459, 10, -4 }, { 2062, 10, -3 }, { 50521, 10, -4 }, { 32233, 10, -4 }, { 26775, 10, -4 }, { -4904, 10, -4 }, { 11826, 10, -4 }, { 16651, 10, -4 }, { -936, 10, -4 }, { 389, 10, -3 }, { -31172, 10, -4 }, { -29498, 10, -4 }, { 22801, 10, -4 }, { -44399, 10, -4 }, { -39739, 10, -4 }, { 9754, 10, -4 }, { 16878, 10, -4 }, { -564, 10, -4 }, { 111, 10, -4 }, { -11287, 10, -4 }, { -9938, 10, -4 }, { -21336, 10, -4 }, { -20661, 10, -4 }, { -29153, 10, -4 }, { 41325, 10, -4 }, { 37983, 10, -4 }, { 54145, 10, -4 }, { 51743, 10, -4 }, { 57085, 10, -4 }, { 21607, 10, -4 }, { 34324, 10, -4 }, { 38057, 10, -4 }, { 14785, 10, -4 }, { 2341, 10, -3 }, { -7612, 10, -4 }, { 1032, 10, -4 }, { 36503, 10, -4 }, { -30607, 10, -4 }, { -22806, 10, -4 }, { -30927, 10, -4 }, { -19477, 10, -4 }, { -45302, 10, -4 }, { -52804, 10, -4 }, { -455, 10, -2 }, { -38191, 10, -4 }, { -49881, 10, -4 }, { -39195, 10, -4 }, { 16068, 10, -4 }, { 8396, 10, -4 }, { -12062, 10, -4 }, { -8776, 10, -4 }, { -29671, 10, -4 }, { -37815, 10, -4 }, { -20233, 10, -4 }, { -29472, 10, -4 } }, z { { -11431, 10, -4 }, { -20722, 10, -4 }, { 18636, 10, -4 }, { -9591, 10, -4 }, { -24238, 10, -4 }, { 8542, 10, -4 }, { 1209, 10, -4 }, { -152, 10, -3 }, { 211, 10, -4 }, { 11432, 10, -4 }, { -832, 10, -4 }, { -3489, 10, -4 }, { 12658, 10, -4 }, { 24485, 10, -4 }, { 10061, 10, -4 }, { -8389, 10, -4 }, { -11783, 10, -4 }, { 2357, 10, -4 }, { -14234, 10, -4 }, { -94, 10, -4 }, { 1891, 10, -4 }, { 14696, 10, -4 }, { -5837, 10, -4 }, { 7983, 10, -4 }, { 15987, 10, -4 }, { -7407, 10, -4 }, { -19099, 10, -4 }, { -3303, 10, -4 }, { -6953, 10, -4 }, { 4324, 10, -4 }, { -2976, 10, -4 }, { 8301, 10, -4 }, { 465, 10, -3 }, { 4474, 10, -4 }, { 43, 10, -3 }, { -9972, 10, -4 }, { 3442, 10, -4 }, { 2071, 10, -3 }, { 14808, 10, -4 }, { 24959, 10, -4 }, { 33257, 10, -4 }, { 25531, 10, -4 }, { -16533, 10, -4 }, { 8812, 10, -4 }, { -20721, 10, -4 }, { 4561, 10, -4 }, { -789, 10, -3 }, { -8199, 10, -4 }, { 772, 10, -3 }, { 22727, 10, -4 }, { 1631, 10, -3 }, { 18531, 10, -4 }, { 2626, 10, -4 }, { 7365, 10, -4 }, { 8634, 10, -4 }, { 14579, 10, -4 }, { 25946, 10, -4 }, { -26733, 10, -4 }, { -12738, 10, -4 }, { 7249, 10, -4 }, { -612, 10, -3 }, { 14232, 10, -4 }, { 8428, 10, -4 }, { 8806, 10, -4 }, { -643, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036D26B300000001" }, { 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 { 833696, 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 { 45691, 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 { "10169797 241 18129389349137275374", "10305334 12 18269276760222096415", "10622 236 18335133177098066750", "10928967 22 18055080019225089711", "11285246 1 17822289132058251440", "117089 54 18189625006469474603", "11756154 5 18410569600143141490", "12633046 712 18264483069892761429", "13347071 3 18340765941140857786", "13383661 66 16955932394407204843", "14068700 675 18412538795857325972", "14480069 147 18115315599690131203", "14844126 61 17702931557311375877", "14866123 147 18412830171124037697", "14904385 45 18267308810153909213", "15264996 142 18117578253166210202", "15297060 5 18057881338223448898", "15320294 125 18339645512388607637", "15351339 4 18115016524017037586", "15728490 83 18335990808768395099", "15911013 46 18338790097375493738", "15968369 26 17687724443947676385", "17909252 39 18339364188057297752", "18603816 31 18043811988098961144", "19319366 153 17690285228114666228", "20775530 9 18198631123428964413", "21033648 29 15410626878142244573", "397830 11 17915722229801821568", "42767 28 17385995208954643147", "437795 163 18336832000479404236", "439807 62 18334016137840890855", "463206 1 18410298033592711425", "484985 159 18339638919904354653", "6201320 77 17388005159708394571", "66674814 147 18040434356997696010", "6691757 9 17842558448729103345", "6700243 42 16807835810550536455" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66898, 10, -2 }, { 1729, 10, -2 }, { 692, 10, -2 }, { 185, 10, -2 }, { 2805, 10, -2 }, { 13, 10, -2 }, { 8, 10, -2 }, { 2287, 10, -2 }, { -25, 10, -2 }, { -567, 10, -2 }, { -312, 10, -2 }, { -135, 10, -2 }, { -74, 10, -2 }, { -263, 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 { 1381522, 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 { 3867, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 188, 15, 22, 213, 231, 100, 83, 146, 89, 200, 194, 162, 158, 34, 141, 192, 183, 84, 90, 30, 9, 233, 17, 166, 178, 53, 218, 49, 95, 228, 203, 191, 50, 121, 76, 52, 103, 27, 75, 77, 127, 148, 199, 181, 234, 5, 189, 165, 125, 81, 154, 31, 152, 96, 216, 118, 175, 74, 187, 169, 82, 161, 186, 86, 172, 207, 129, 55, 147, 124, 116, 217, 211, 24, 94, 43, 29, 36, 120, 87, 137, 136, 132, 123, 62, 19, 56, 153, 210, 107, 110, 57, 236, 64, 51, 214, 25, 102, 133, 92, 130, 101, 139, 238, 219, 93, 28, 143, 73, 221, 177, 142, 193, 179, 209, 122, 230, 35, 85, 135, 229, 47, 156, 48, 237, 71, 223, 63, 91, 208, 202, 26, 88, 60, 171, 33, 126, 168, 42, 134, 6, 112, 215, 114, 145, 167, 38, 227, 170, 14, 157, 149, 239, 204, 108, 144, 21, 225, 224, 115, 235, 10, 40, 205, 128, 180, 138, 212, 66, 106, 184, 61, 222, 220, 155, 163, 131, 104, 164, 72, 196, 176, 109, 70, 32, 16, 119, 99, 174, 182, 232, 79, 67, 68, 39, 113, 3, 2, 4, 206, 12, 13, 159, 20, 41, 117, 65, 185, 37, 240, 18, 44, 45, 190, 150, 54, 173, 140, 7, 201, 197, 160, 226, 97, 23, 59, 11, 69, 78, 105, 46, 8, 198, 98, 151, 58, 111, 195, 80 } } } } }, 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 { "40", "1 1.45", "10 0.06", "11 0.14", "12 -0.14", "15 0.57", "16 -0.01", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.36", "22 0.36", "23 0.44", "26 0.17", "27 -0.11", "28 0.05", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 0.28", "4 -0.65", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "5 -0.65", "58 0.15", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "62 0.15", "7 -0.85", "8 -0.49", "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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "3 10 13 14 hydrophobe", "5 2 9 23 26 27 rings", "6 12 16 17 18 19 20 rings", "6 28 29 30 31 32 33 rings" } } }, count { heavy-atom 34, 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 3 } } }