PC-Compounds ::= { { id { id cid 70387621 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18 }, aid2 { 10, 10, 11, 30, 16, 17, 5, 6, 10, 19, 7, 20, 21, 8, 22, 23, 9, 24, 25, 9, 26, 27, 28, 29, 12, 13, 31, 14, 15, 32, 33, 34, 16, 35, 17, 36, 18, 37, 38, 39, 40 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 31, parity any, 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 }, conformers { { x { { -16169, 10, -4 }, { -2523, 10, -4 }, { 44944, 10, -4 }, { -25253, 10, -4 }, { -34794, 10, -4 }, { -32573, 10, -4 }, { -46648, 10, -4 }, { -44453, 10, -4 }, { -53952, 10, -4 }, { -14335, 10, -4 }, { 9465, 10, -4 }, { 21927, 10, -4 }, { 8971, 10, -4 }, { 30844, 10, -4 }, { 24505, 10, -4 }, { 42103, 10, -4 }, { 36046, 10, -4 }, { 51893, 10, -4 }, { -20847, 10, -4 }, { -29446, 10, -4 }, { -38636, 10, -4 }, { -36102, 10, -4 }, { -25701, 10, -4 }, { -53611, 10, -4 }, { -43107, 10, -4 }, { -40802, 10, -4 }, { -49875, 10, -4 }, { -61962, 10, -4 }, { -58714, 10, -4 }, { -2373, 10, -4 }, { 9459, 10, -4 }, { 18019, 10, -4 }, { 359, 10, -4 }, { 803, 10, -3 }, { 29075, 10, -4 }, { 17794, 10, -4 }, { 38512, 10, -4 }, { 47048, 10, -4 }, { 60229, 10, -4 }, { 56009, 10, -4 } }, y { { -11109, 10, -4 }, { 1911, 10, -4 }, { 4234, 10, -4 }, { -1959, 10, -4 }, { -13908, 10, -4 }, { 10982, 10, -4 }, { -11388, 10, -4 }, { 13464, 10, -4 }, { 1522, 10, -4 }, { -4387, 10, -4 }, { 1318, 10, -4 }, { 234, 10, -3 }, { 1195, 10, -3 }, { -831, 10, -3 }, { 13936, 10, -4 }, { -6874, 10, -4 }, { 14377, 10, -4 }, { -181, 10, -2 }, { -908, 10, -4 }, { -22921, 10, -4 }, { -1603, 10, -3 }, { 10548, 10, -4 }, { 19514, 10, -4 }, { -19833, 10, -4 }, { -10815, 10, -4 }, { 15478, 10, -4 }, { 22406, 10, -4 }, { 3367, 10, -4 }, { 404, 10, -4 }, { 7646, 10, -4 }, { -8435, 10, -4 }, { 11667, 10, -4 }, { 10365, 10, -4 }, { 22056, 10, -4 }, { -17475, 10, -4 }, { 22453, 10, -4 }, { 23189, 10, -4 }, { -27058, 10, -4 }, { -15521, 10, -4 }, { -20378, 10, -4 } }, z { { 17656, 10, -4 }, { 401, 10, -3 }, { -12219, 10, -4 }, { -2421, 10, -4 }, { -2702, 10, -4 }, { 1174, 10, -4 }, { -11984, 10, -4 }, { -8087, 10, -4 }, { -839, 10, -3 }, { 7541, 10, -4 }, { 12059, 10, -4 }, { 353, 10, -3 }, { 23013, 10, -4 }, { 2893, 10, -4 }, { -3696, 10, -4 }, { -5055, 10, -4 }, { -1135, 10, -3 }, { -5972, 10, -4 }, { -12429, 10, -4 }, { -5942, 10, -4 }, { 7363, 10, -4 }, { 11564, 10, -4 }, { 623, 10, -4 }, { -11452, 10, -4 }, { -2235, 10, -3 }, { -18233, 10, -4 }, { -4812, 10, -4 }, { -15636, 10, -4 }, { 1428, 10, -4 }, { -4378, 10, -4 }, { 17103, 10, -4 }, { 29185, 10, -4 }, { 29601, 10, -4 }, { 18881, 10, -4 }, { 843, 10, -3 }, { -3505, 10, -4 }, { -17181, 10, -4 }, { -9986, 10, -4 }, { -12587, 10, -4 }, { 3911, 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 "043207A500000009" }, { 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 { 307393, 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 { 25372, 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 { "10447042 23 17489301971842216542", "10498660 4 16515677879478514061", "10613725 11 18409729521651094095", "10670039 82 14996559530716521822", "11128504 68 18186798106349799789", "11543360 7 18336265751020129159", "11796584 16 17917993854008301270", "12251169 10 9439396939155326115", "12346177 29 15482406248145188457", "12363563 72 16558756727679788160", "12403259 118 11458421370822627295", "12553582 1 16988018166334383090", "12596602 18 8934998178904713191", "12670546 177 18408039615402896951", "12707595 3 17060339655826287656", "12730499 353 17022629658220543371", "12892183 10 10735884945613662674", "12916748 109 17822012016905953161", "12969540 114 16370995322239424343", "13544653 18 14405186161817727034", "13675066 3 13254806754307245851", "1420 369 14405187283031142069", "14251751 18 17489294326378781015", "14251764 30 18127693949547700755", "14252887 29 14117804604848772956", "14341114 328 8430312441760965998", "14528608 73 17168135759187420079", "15003188 33 18410016503039771948", "15183329 4 17968376754216923910", "15342816 4 16988573398574432244", "15880784 105 10447931680535611653", "17349148 13 15554449617145865069", "1798214 20 17918275346402023694", "1813 80 15554452911306965360", "18186145 218 16732988647690169976", "18222031 100 15913331290900433112", "193927 3 15769503109260021391", "19784866 170 12612750190325650131", "19784866 240 17775289326740149950", "19862831 5 18040435490352077888", "200 152 17989207027479311010", "20369508 70 17489581290423467762", "20432913 95 13614524064776416343", "204376 136 13984379976698373313", "20645477 70 16773510083305632433", "20671657 53 17203326732213770417", "21065198 48 9511464415712633045", "21250096 35 17489868211287074506", "212847 35 15502370124021095892", "21501925 9 14836405830755172728", "21756936 100 11963974627536692298", "221357 26 18186798063136818261", "22646028 1 15698002946147820613", "22646028 28 16272214106124174355", "231179 274 15791725312941240964", "23253445 4 11023819574311678227", "23402655 69 17894917351704615452", "23557571 272 17315084486916327115", "23559900 14 18129931377783109305", "251288 83 14548733993989446402", "2637199 183 17385440990510907553", "26918003 58 15410891868875905631", "3004659 81 18341331102922737270", "312423 11 16056608710812761449", "314173 85 15482676770739016186", "32948 21 18343298146019367753", "4028521 119 16877939460091819165", "42 15 12247685984569258773", "44062 13 17846491574052288759", "449060 50 12829483719343560451", "474 4 15936413380892884181", "4990 188 18187363233456098418", "5281201 14 18260835924829056884", "5924683 9 9727626203554515093", "59682541 52 18113896014230717646", "633830 44 16805326634283281798", "7808743 9 13262979432858192006", "960060 61 18411984671866259630" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3546, 10, -1 }, { 1213, 10, -2 }, { 163, 10, -2 }, { 151, 10, -2 }, { 252, 10, -2 }, { 11, 10, -2 }, { 28, 10, -2 }, { 444, 10, -2 }, { -542, 10, -2 }, { -48, 10, -2 }, { 14, 10, -2 }, { -29, 10, -2 }, { -5, 10, -1 }, { -7, 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 { 729504, 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 { 2016, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 9, 191, 45, 8, 111, 178, 170, 148, 4, 176, 36, 116, 54, 40, 166, 32, 171, 197, 150, 62, 172, 58, 44, 189, 68, 160, 35, 180, 158, 135, 7, 124, 65, 151, 2, 120, 18, 38, 144, 153, 26, 48, 161, 164, 73, 181, 188, 67, 196, 143, 63, 70, 183, 184, 175, 60, 179, 20, 136, 80, 168, 134, 117, 37, 127, 182, 87, 17, 108, 78, 177, 186, 29, 141, 113, 187, 185, 96, 13, 174, 109, 152, 104, 137, 163, 66, 145, 50, 102, 192, 123, 106, 114, 130, 14, 3, 105, 53, 41, 25, 34, 110, 89, 129, 131, 193, 98, 6, 119, 1, 128, 56, 49, 190, 156, 23, 140, 138, 125, 162, 167, 133, 31, 195, 79, 5, 139, 101, 103, 22, 47, 81, 173, 107, 24, 165, 149, 126, 97, 99, 19, 100, 69, 94, 146, 59, 132, 75, 64, 122, 92, 46, 42, 169, 118, 52, 112, 27, 39, 71, 15, 93, 95, 194, 51, 33, 72, 159, 28, 83, 155, 74, 85, 147, 142, 11, 57, 84, 61, 90, 12, 91, 30, 21, 55, 157, 86, 16, 77, 154, 43, 88, 121, 10, 115, 76, 82 } } } } }, 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 { "16", "1 -0.57", "10 0.57", "11 0.44", "12 -0.14", "14 -0.15", "15 -0.15", "16 0.17", "17 0.16", "18 0.14", "2 -0.73", "3 -0.62", "30 0.37", "35 0.15", "36 0.15", "37 0.15", "4 0.06" } }, { 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 { 52, 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 { "5", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 3 12 14 15 16 17 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }