PC-Compound ::= { id { id cid 27111074 }, 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 }, element { cl, s, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 23, 18, 20, 8, 9, 6, 7, 10, 18, 19, 8, 25, 26, 9, 27, 28, 29, 30, 31, 32, 11, 12, 14, 33, 15, 34, 14, 15, 16, 35, 36, 17, 37, 18, 38, 20, 21, 22, 23, 39, 24, 40, 24, 41 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { planar { left 16, ltop 13, lbottom 37, right 17, rtop 38, rbottom 18, parity opposite, type planar } }, 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 }, conformers { { x { { 83578, 10, -4 }, { 35309, 10, -4 }, { -81026, 10, -4 }, { -53133, 10, -4 }, { 3332, 10, -3 }, { -60755, 10, -4 }, { -59636, 10, -4 }, { -75059, 10, -4 }, { -74003, 10, -4 }, { -39173, 10, -4 }, { -31553, 10, -4 }, { -32872, 10, -4 }, { -11332, 10, -4 }, { -17633, 10, -4 }, { -18952, 10, -4 }, { 3185, 10, -4 }, { 1166, 10, -3 }, { 26368, 10, -4 }, { 4687, 10, -3 }, { 49957, 10, -4 }, { 57456, 10, -4 }, { 63224, 10, -4 }, { 70688, 10, -4 }, { 73511, 10, -4 }, { -56314, 10, -4 }, { -60799, 10, -4 }, { -59681, 10, -4 }, { -54352, 10, -4 }, { -81075, 10, -4 }, { -75407, 10, -4 }, { -74348, 10, -4 }, { -79238, 10, -4 }, { -36136, 10, -4 }, { -38632, 10, -4 }, { -12153, 10, -4 }, { -14215, 10, -4 }, { 7317, 10, -4 }, { 7685, 10, -4 }, { 55205, 10, -4 }, { 65503, 10, -4 }, { 8381, 10, -3 } }, y { { -18986, 10, -4 }, { 20002, 10, -4 }, { 1748, 10, -4 }, { -735, 10, -4 }, { -5711, 10, -4 }, { -1023, 10, -3 }, { 12225, 10, -4 }, { -11205, 10, -4 }, { 10056, 10, -4 }, { -1601, 10, -4 }, { 9287, 10, -4 }, { -13353, 10, -4 }, { -3327, 10, -4 }, { 8424, 10, -4 }, { -14216, 10, -4 }, { -4227, 10, -4 }, { 6333, 10, -4 }, { 5421, 10, -4 }, { -2731, 10, -4 }, { 10906, 10, -4 }, { -12073, 10, -4 }, { 15505, 10, -4 }, { -7564, 10, -4 }, { 6051, 10, -4 }, { -20242, 10, -4 }, { -6605, 10, -4 }, { 17897, 10, -4 }, { 18078, 10, -4 }, { -17343, 10, -4 }, { -1588, 10, -3 }, { 5508, 10, -4 }, { 19653, 10, -4 }, { 18518, 10, -4 }, { -21895, 10, -4 }, { 17067, 10, -4 }, { -23442, 10, -4 }, { -14293, 10, -4 }, { 16446, 10, -4 }, { -22706, 10, -4 }, { 2612, 10, -3 }, { 9555, 10, -4 } }, z { { 248, 10, -4 }, { -266, 10, -4 }, { -184, 10, -3 }, { 558, 10, -4 }, { 32, 10, -4 }, { -7667, 10, -4 }, { 2781, 10, -4 }, { -2484, 10, -4 }, { 74, 10, -2 }, { 415, 10, -4 }, { -3823, 10, -4 }, { 4509, 10, -4 }, { 131, 10, -4 }, { -3965, 10, -4 }, { 4367, 10, -4 }, { -17, 10, -4 }, { -13, 10, -3 }, { -105, 10, -4 }, { 13, 10, -4 }, { -145, 10, -4 }, { 136, 10, -4 }, { -185, 10, -4 }, { 97, 10, -4 }, { -61, 10, -4 }, { -7642, 10, -4 }, { -18021, 10, -4 }, { -6609, 10, -4 }, { 10398, 10, -4 }, { -9261, 10, -4 }, { 7432, 10, -4 }, { 17375, 10, -4 }, { 7953, 10, -4 }, { -7257, 10, -4 }, { 7973, 10, -4 }, { -7598, 10, -4 }, { 7633, 10, -4 }, { 109, 10, -4 }, { 47, 10, -4 }, { 26, 10, -3 }, { -307, 10, -4 }, { -91, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "019DAEA200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 743197, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35594, 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 { "10050765 1 18123188992087399517", "100830 39 18339643322393811537", "10299344 5 18413671313754611005", "10319688 140 17386837314903376674", "11315181 36 18344148107990370153", "11408170 108 16558195887747956302", "11524674 6 16630525163551253735", "11719270 70 17704073984679842958", "12089408 11 18202565090365538965", "12166972 35 18411982485359543672", "12236239 1 18272369784476786645", "12516196 113 17989486333840688672", "12592606 108 18411981364657454606", "13533116 47 17241034423379944474", "13685833 64 18334576837247078220", "13885169 127 18341895165019266137", "13914758 101 18343305846774352137", "14118638 360 16298657292179395408", "14170010 4 18335138718012566948", "14202775 3 18412267251014724919", "14251764 18 18412545422395621901", "14251764 46 18411136939405127498", "14933364 13 18408886239187771388", "15131766 46 16627125589705355312", "15183329 4 18334010583878335219", "15419008 47 16805595984594275461", "15510794 2 17895197731670712602", "15716309 27 18272086106260981207", "15849732 13 16950282918679390791", "16120349 18 18337388348936566948", "19301679 30 17559400154987780582", "20281389 69 18260828202372707693", "20621476 8 18260828176655229285", "21130935 74 18341612659329746842", "21267235 1 18333171660833061492", "21315763 28 18411981368772833449", "21792934 111 18130779050251966296", "22224240 67 11672060839902649148", "232437 2 18411702084081978094", "23559900 14 18264203776163435096", "23569917 315 18187935027608078147", "249057 3 16443352000271654454", "28498 318 18408885114370381726", "3004659 81 18259421915117602584", "335352 9 18408042930885573350", "33684 2 18342457037325974399", "3545911 37 18186517713314509268", "397830 11 15792875488515482697", "4073 2 17968662743336242434", "4325135 7 18344144800348516231", "59755656 215 17894346662078098226", "59755656 520 18260824930224955983", "67123 10 18413107285722245845", "8209 1 18410573993741392244", "99344 41 18273214183780202711" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4838, 10, -1 }, { 2728, 10, -2 }, { 173, 10, -2 }, { 7, 10, -1 }, { 316, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { -389, 10, -2 }, { -12, 10, -2 }, { -166, 10, -2 }, { -5, 10, -2 }, { 4, 10, -1 }, { -1, 10, -2 }, { -44, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1031823, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2712, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 5, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "33", "1 -0.18", "10 0.1", "11 -0.15", "12 -0.15", "13 0.03", "14 -0.15", "15 -0.15", "16 -0.18", "17 -0.11", "18 0.33", "19 0.23", "2 -0.08", "20 0.04", "21 -0.15", "22 -0.15", "23 0.18", "24 -0.15", "3 -0.56", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "5 -0.57", "6 0.37", "7 0.37", "8 0.28", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "7", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "5 2 5 18 19 20 rings", "6 10 11 12 13 14 15 rings", "6 19 20 21 22 23 24 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }