PC-Compounds ::= { { id { id cid 71182861 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 12, 15, 9, 36, 17, 39, 21, 24, 17, 18, 8, 9, 25, 26, 10, 11, 17, 27, 13, 28, 14, 29, 13, 14, 30, 31, 18, 32, 33, 18, 19, 20, 21, 34, 22, 35, 23, 23, 37, 38, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 7, bottom 17, below 27, parity clockwise, 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, 41, 42 }, conformers { { x { { -3474, 10, -4 }, { 55624, 10, -4 }, { 67195, 10, -4 }, { -71962, 10, -4 }, { 77561, 10, -4 }, { -27204, 10, -4 }, { 51087, 10, -4 }, { 36697, 10, -4 }, { 544, 10, -2 }, { 32398, 10, -4 }, { 27536, 10, -4 }, { 9777, 10, -4 }, { 18938, 10, -4 }, { 14077, 10, -4 }, { -12938, 10, -4 }, { -37386, 10, -4 }, { 67613, 10, -4 }, { -26212, 10, -4 }, { -49461, 10, -4 }, { -36027, 10, -4 }, { -60178, 10, -4 }, { -46742, 10, -4 }, { -58818, 10, -4 }, { -825, 10, -2 }, { 57308, 10, -4 }, { 53618, 10, -4 }, { 46665, 10, -4 }, { 39429, 10, -4 }, { 30769, 10, -4 }, { 15643, 10, -4 }, { 7312, 10, -4 }, { -14801, 10, -4 }, { -9408, 10, -4 }, { -50711, 10, -4 }, { -26831, 10, -4 }, { 62268, 10, -4 }, { -45678, 10, -4 }, { -66726, 10, -4 }, { 7574, 10, -3 }, { -85626, 10, -4 }, { -7986, 10, -3 }, { -91112, 10, -4 } }, y { { 17263, 10, -4 }, { 2, 10, -3 }, { -2245, 10, -3 }, { -1809, 10, -4 }, { -13188, 10, -4 }, { 21044, 10, -4 }, { 2433, 10, -4 }, { 6348, 10, -4 }, { -736, 10, -3 }, { 17488, 10, -4 }, { -1133, 10, -4 }, { 13664, 10, -4 }, { 21147, 10, -4 }, { 2524, 10, -4 }, { 6869, 10, -4 }, { 999, 10, -4 }, { -14376, 10, -4 }, { 10276, 10, -4 }, { 4083, 10, -4 }, { -10986, 10, -4 }, { -4816, 10, -4 }, { -19886, 10, -4 }, { -16799, 10, -4 }, { -11358, 10, -4 }, { 11454, 10, -4 }, { -1977, 10, -4 }, { -14975, 10, -4 }, { 23401, 10, -4 }, { -9814, 10, -4 }, { 29831, 10, -4 }, { -3407, 10, -4 }, { 5571, 10, -4 }, { -2431, 10, -4 }, { 13374, 10, -4 }, { -13805, 10, -4 }, { 6994, 10, -4 }, { -29217, 10, -4 }, { -24159, 10, -4 }, { -27032, 10, -4 }, { -12649, 10, -4 }, { -20866, 10, -4 }, { -7348, 10, -4 } }, z { { -5538, 10, -4 }, { 18687, 10, -4 }, { -6749, 10, -4 }, { 1056, 10, -3 }, { 11196, 10, -4 }, { 5922, 10, -4 }, { -4791, 10, -4 }, { -499, 10, -3 }, { 6589, 10, -4 }, { 222, 10, -3 }, { -12387, 10, -4 }, { -5359, 10, -4 }, { 2035, 10, -4 }, { -1257, 10, -3 }, { -7198, 10, -4 }, { -1072, 10, -4 }, { 4167, 10, -4 }, { -3, 10, -2 }, { 5194, 10, -4 }, { -8081, 10, -4 }, { 4451, 10, -4 }, { -8821, 10, -4 }, { -2557, 10, -4 }, { 9393, 10, -4 }, { -4024, 10, -4 }, { -1452, 10, -3 }, { 8043, 10, -4 }, { 8026, 10, -4 }, { -18073, 10, -4 }, { 7672, 10, -4 }, { -18653, 10, -4 }, { -17913, 10, -4 }, { -2561, 10, -4 }, { 10702, 10, -4 }, { -13108, 10, -4 }, { 17349, 10, -4 }, { -14279, 10, -4 }, { -3535, 10, -4 }, { -8235, 10, -4 }, { -1025, 10, -4 }, { 14146, 10, -4 }, { 14838, 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 "043E2A0D00000002" }, { 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 { 718791, 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 { 50824, 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 { "10 15 16774075193928329616", "10319926 262 17989210304592436708", "10429389 143 13254806694958562755", "106641 1 18343860035922910872", "10670039 82 10809333434582456471", "10753850 27 18040713675336405816", "12166972 35 17676209095244911429", "12596602 18 18059850663002709568", "13533116 47 18334858372100721040", "13668630 136 16515687766793870785", "13673619 4 17967530168712618188", "13685833 64 18040716978192552264", "14123256 34 18333732403579390042", "14251757 52 11959734858406311755", "14251764 18 18412544340675760676", "14528608 73 10881397642748252444", "14556957 393 15285932295154506518", "15064981 194 8646188395096947895", "15183329 4 13695863705958880252", "15188451 53 18413102870527696077", "15348495 7 17203320169371950826", "15475509 35 18261943082342515618", "15510800 12 18187663382988237466", "15575132 122 10519723171870681115", "15706992 2 14692285197262178922", "17134984 74 16370442263727224010", "17857418 61 18410574006763483293", "1979834 28 16988572290377996644", "20028762 73 18411134732489068814", "2026 5 17096357346820052090", "20526848 3 11095881583976776722", "21033648 29 14764362513563362441", "21150785 3 14418136218713138862", "21267235 1 18335143080986825940", "21304304 249 18335423465168905318", "21365058 113 16226332611964608701", "21637258 2 17676479520140817116", "21792934 111 18131914854448449233", "221357 26 13045935841845871735", "22224240 67 15626225715212443653", "22956985 138 17977953380716668158", "23522609 53 18119562944273670292", "23559900 14 17750801132678943997", "3004659 81 17603585231776253876", "3383291 50 18260830414502853779", "351380 3 18259701207259286313", "465052 167 18411700985387716404", "5104073 3 17916026939881391505", "543368 44 9583519824224019831", "559249 180 18408040694051793141", "5718773 13 18409726304984768863", "59682541 52 14779265302787587354", "636775 8 18270407058872465086", "9953998 17 17275097344947799534" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45869, 10, -2 }, { 2301, 10, -2 }, { 211, 10, -2 }, { 117, 10, -2 }, { 232, 10, -2 }, { 0, 10, 0 }, { 12, 10, -2 }, { 1602, 10, -2 }, { 858, 10, -2 }, { -109, 10, -2 }, { -5, 10, -2 }, { -63, 10, -2 }, { 18, 10, -2 }, { -8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 970095, 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 { 256, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 117, 192, 164, 152, 93, 120, 108, 126, 9, 61, 199, 123, 206, 89, 55, 156, 160, 166, 176, 200, 151, 11, 24, 202, 155, 101, 51, 19, 204, 95, 82, 178, 187, 78, 144, 23, 134, 183, 188, 133, 27, 74, 196, 37, 139, 38, 16, 190, 181, 116, 44, 129, 124, 32, 46, 153, 92, 136, 207, 150, 34, 68, 132, 193, 4, 31, 3, 157, 171, 182, 76, 205, 40, 114, 113, 125, 201, 118, 1, 100, 162, 14, 173, 12, 154, 25, 122, 56, 203, 143, 18, 88, 98, 131, 137, 165, 121, 91, 49, 8, 146, 195, 107, 66, 185, 63, 197, 128, 41, 97, 142, 135, 85, 65, 75, 127, 77, 104, 60, 159, 52, 57, 33, 83, 36, 53, 59, 69, 80, 7, 189, 177, 198, 109, 50, 170, 5, 84, 112, 145, 81, 90, 72, 42, 71, 105, 86, 140, 79, 29, 6, 17, 70, 172, 111, 169, 148, 158, 96, 168, 20, 161, 119, 141, 58, 43, 106, 15, 35, 62, 115, 167, 103, 26, 87, 47, 149, 99, 194, 186, 147, 94, 191, 45, 175, 67, 184, 13, 138, 30, 130, 179, 110, 39, 180, 64, 54, 48, 22, 73, 28, 163, 102, 10, 174, 21 } } } } }, 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 { "34", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 0.34", "16 0.09", "17 0.66", "18 0.42", "19 -0.15", "2 -0.68", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 0.28", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.15", "38 0.15", "39 0.5", "4 -0.36", "5 -0.57", "6 -0.57", "7 0.14", "8 -0.14", "9 0.34" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 3 5 17 anion", "6 16 19 20 21 22 23 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }