PC-Compounds ::= { { id { id cid 111996 }, 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 }, element { o, o, o, n, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 11, 17, 49, 17, 6, 7, 11, 6, 8, 17, 22, 23, 24, 9, 25, 26, 11, 27, 28, 10, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 16, 39, 40, 18, 41, 42, 19, 43, 44, 20, 45, 46, 21, 47, 48, 50, 51, 52 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 17, below 22, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -43873, 10, -4 }, { -35162, 10, -4 }, { -25801, 10, -4 }, { -42213, 10, -4 }, { -47527, 10, -4 }, { -45708, 10, -4 }, { -37388, 10, -4 }, { -50811, 10, -4 }, { -23687, 10, -4 }, { -12903, 10, -4 }, { -45148, 10, -4 }, { 822, 10, -4 }, { 11537, 10, -4 }, { 25435, 10, -4 }, { 36298, 10, -4 }, { 50061, 10, -4 }, { -34974, 10, -4 }, { 61317, 10, -4 }, { 74947, 10, -4 }, { 85644, 10, -4 }, { 99137, 10, -4 }, { -55665, 10, -4 }, { -37929, 10, -4 }, { -55103, 10, -4 }, { -36941, 10, -4 }, { -44737, 10, -4 }, { -46532, 10, -4 }, { -61648, 10, -4 }, { -24157, 10, -4 }, { -20837, 10, -4 }, { -1545, 10, -3 }, { -12461, 10, -4 }, { 3595, 10, -4 }, { 346, 10, -4 }, { 12054, 10, -4 }, { 8602, 10, -4 }, { 2503, 10, -3 }, { 28162, 10, -4 }, { 36516, 10, -4 }, { 33908, 10, -4 }, { 52412, 10, -4 }, { 49709, 10, -4 }, { 58722, 10, -4 }, { 61983, 10, -4 }, { 77843, 10, -4 }, { 74202, 10, -4 }, { 82663, 10, -4 }, { 86604, 10, -4 }, { -27027, 10, -4 }, { 102567, 10, -4 }, { 98586, 10, -4 }, { 106634, 10, -4 } }, y { { -1053, 10, -3 }, { 31245, 10, -4 }, { 21444, 10, -4 }, { -8382, 10, -4 }, { 14245, 10, -4 }, { 14, 10, -2 }, { -21527, 10, -4 }, { 9744, 10, -4 }, { -21047, 10, -4 }, { -15103, 10, -4 }, { -424, 10, -3 }, { -15324, 10, -4 }, { -911, 10, -3 }, { -8789, 10, -4 }, { -3249, 10, -4 }, { -3841, 10, -4 }, { 22456, 10, -4 }, { 1783, 10, -4 }, { 1872, 10, -4 }, { 8243, 10, -4 }, { 8713, 10, -4 }, { 20418, 10, -4 }, { 2142, 10, -4 }, { -179, 10, -3 }, { -27807, 10, -4 }, { -26004, 10, -4 }, { 16106, 10, -4 }, { 904, 10, -3 }, { -15352, 10, -4 }, { -31279, 10, -4 }, { -4767, 10, -4 }, { -20782, 10, -4 }, { -25654, 10, -4 }, { -9792, 10, -4 }, { -14764, 10, -4 }, { 1128, 10, -4 }, { -2758, 10, -4 }, { -18973, 10, -4 }, { -9033, 10, -4 }, { 7113, 10, -4 }, { -14236, 10, -4 }, { 1775, 10, -4 }, { 12029, 10, -4 }, { -4091, 10, -4 }, { -8396, 10, -4 }, { 7447, 10, -4 }, { 18439, 10, -4 }, { 256, 10, -3 }, { 36719, 10, -4 }, { -1357, 10, -4 }, { 14622, 10, -4 }, { 13286, 10, -4 } }, z { { 22712, 10, -4 }, { -13299, 10, -4 }, { 5027, 10, -4 }, { -635, 10, -4 }, { -2789, 10, -4 }, { -10674, 10, -4 }, { -4294, 10, -4 }, { 11425, 10, -4 }, { -10977, 10, -4 }, { -187, 10, -3 }, { 12307, 10, -4 }, { -865, 10, -3 }, { 337, 10, -4 }, { -6085, 10, -4 }, { 3176, 10, -4 }, { -3509, 10, -4 }, { -2983, 10, -4 }, { 5221, 10, -4 }, { -1736, 10, -4 }, { 7144, 10, -4 }, { 151, 10, -4 }, { -6771, 10, -4 }, { -18316, 10, -4 }, { -15311, 10, -4 }, { 4674, 10, -4 }, { -11076, 10, -4 }, { 19222, 10, -4 }, { 12858, 10, -4 }, { -20327, 10, -4 }, { -13722, 10, -4 }, { 72, 10, -3 }, { 7502, 10, -4 }, { -11068, 10, -4 }, { -18107, 10, -4 }, { 9726, 10, -4 }, { 297, 10, -3 }, { -1524, 10, -3 }, { -9124, 10, -4 }, { 12489, 10, -4 }, { 5843, 10, -4 }, { -611, 10, -3 }, { -12929, 10, -4 }, { 8167, 10, -4 }, { 14461, 10, -4 }, { -4276, 10, -4 }, { -11152, 10, -4 }, { 9848, 10, -4 }, { 16469, 10, -4 }, { -13596, 10, -4 }, { -2431, 10, -4 }, { -9047, 10, -4 }, { 6683, 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 "0001B57C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 101187, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30502, 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 18408604751821823330", "100830 39 18411697661067568428", "10087517 78 18335416872562560476", "10411042 1 17908698780988540583", "10666366 153 17988933246234492230", "10669705 176 18343867693965462212", "10670039 82 18341322370642067302", "10730089 173 18342455946093083824", "11315181 36 18186796998285401055", "12091667 2 18334856147423595830", "12104220 1 17022619784655225124", "12596602 18 17095248054775723360", "13403585 85 18411136943916444246", "14729087 3 17989486342889435554", "15021287 119 17822292418288507580", "15183329 4 17203327797909238090", "155225 5 18198623237980389264", "15604295 49 17915732275889199720", "15716309 27 13334736838699648622", "17093844 174 17967527990974314015", "1754908 1 14924217275574750476", "17780758 139 17313106367146408715", "18336668 15 18260268563897315316", "18643901 69 11311766285929051625", "20281389 69 18341892992198181650", "21360442 43 11672060861177435268", "21756936 100 18333448759275482274", "445580 37 18413113866535387660", "59521099 67 14580498528587585541", "59567204 34 18342454846682144080" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40958, 10, -2 }, { 2445, 10, -2 }, { 245, 10, -2 }, { 124, 10, -2 }, { 7385, 10, -2 }, { 97, 10, -2 }, { 41, 10, -2 }, { 1038, 10, -2 }, { 38, 10, -1 }, { -457, 10, -2 }, { -82, 10, -2 }, { -199, 10, -2 }, { 2, 10, -2 }, { 85, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 788542, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 251, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 49, 33, 68, 9, 46, 43, 5, 79, 58, 62, 30, 27, 48, 38, 69, 36, 64, 54, 55, 22, 37, 65, 66, 20, 12, 14, 78, 51, 23, 13, 32, 77, 2, 73, 17, 53, 67, 80, 24, 72, 71, 26, 39, 4, 76, 6, 75, 34, 45, 11, 7, 59, 50, 16, 41, 31, 3, 19, 63, 21, 35, 28, 74, 61, 15, 57, 29, 10, 18, 25, 70, 52, 60, 40, 42, 56, 44, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.57", "11 0.57", "17 0.66", "2 -0.65", "3 -0.57", "4 -0.66", "49 0.5", "5 0.06", "6 0.3", "7 0.3", "8 0.06" } }, { 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 { 128, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "3 2 3 17 anion", "5 4 5 6 8 11 rings" } } }, count { heavy-atom 21, 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 } } }