PC-Compounds ::= { { id { id cid 56442730 }, 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 }, element { s, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 22, 22, 22, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 23, 27, 31, 31, 14, 21, 25, 31, 14, 15, 39, 21, 23, 44, 23, 24, 11, 12, 13, 32, 12, 14, 33, 34, 35, 36, 37, 38, 16, 17, 18, 40, 19, 41, 20, 42, 20, 43, 21, 24, 25, 26, 27, 28, 29, 45, 46, 30, 47, 30, 48, 49, 50 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 13, below 32, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 12, bottom 14, below 33, 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 }, conformers { { x { { 21596, 10, -4 }, { 37373, 10, -4 }, { 37989, 10, -4 }, { -64239, 10, -4 }, { 5035, 10, -4 }, { 49021, 10, -4 }, { -57644, 10, -4 }, { 4882, 10, -4 }, { 28504, 10, -4 }, { -85705, 10, -4 }, { -81055, 10, -4 }, { -90037, 10, -4 }, { -9563, 10, -3 }, { -66717, 10, -4 }, { -43708, 10, -4 }, { -36226, 10, -4 }, { -37258, 10, -4 }, { -22293, 10, -4 }, { -23326, 10, -4 }, { -15843, 10, -4 }, { -995, 10, -4 }, { 53067, 10, -4 }, { 18152, 10, -4 }, { 40072, 10, -4 }, { 57166, 10, -4 }, { 61612, 10, -4 }, { 38344, 10, -4 }, { 69811, 10, -4 }, { 74258, 10, -4 }, { 78358, 10, -4 }, { 45437, 10, -4 }, { -78727, 10, -4 }, { -85537, 10, -4 }, { -85849, 10, -4 }, { -100285, 10, -4 }, { -102805, 10, -4 }, { -101251, 10, -4 }, { -90529, 10, -4 }, { -6159, 10, -3 }, { -41122, 10, -4 }, { -42375, 10, -4 }, { -1665, 10, -3 }, { -18719, 10, -4 }, { -1231, 10, -4 }, { 58606, 10, -4 }, { 45786, 10, -4 }, { 73257, 10, -4 }, { 80913, 10, -4 }, { 88218, 10, -4 }, { 53983, 10, -4 } }, y { { -27066, 10, -4 }, { 31976, 10, -4 }, { 23599, 10, -4 }, { -19018, 10, -4 }, { 9777, 10, -4 }, { 13114, 10, -4 }, { 3429, 10, -4 }, { -9978, 10, -4 }, { -626, 10, -3 }, { 7486, 10, -4 }, { -2813, 10, -4 }, { -6806, 10, -4 }, { 17655, 10, -4 }, { -7109, 10, -4 }, { 2804, 10, -4 }, { 14483, 10, -4 }, { -9497, 10, -4 }, { 13857, 10, -4 }, { -10122, 10, -4 }, { 1554, 10, -4 }, { 886, 10, -4 }, { -7665, 10, -4 }, { -12945, 10, -4 }, { -12694, 10, -4 }, { 5051, 10, -4 }, { -1569, 10, -3 }, { -24143, 10, -4 }, { 9745, 10, -4 }, { -10998, 10, -4 }, { 172, 10, -3 }, { 25668, 10, -4 }, { 11369, 10, -4 }, { -2825, 10, -4 }, { -12484, 10, -4 }, { -9406, 10, -4 }, { 13712, 10, -4 }, { 21311, 10, -4 }, { 26192, 10, -4 }, { 12752, 10, -4 }, { 24138, 10, -4 }, { -18956, 10, -4 }, { 23077, 10, -4 }, { -19931, 10, -4 }, { -16483, 10, -4 }, { -25617, 10, -4 }, { -30777, 10, -4 }, { 1955, 10, -3 }, { -17244, 10, -4 }, { 5358, 10, -4 }, { 32121, 10, -4 } }, z { { -12937, 10, -4 }, { -14321, 10, -4 }, { 5738, 10, -4 }, { 1229, 10, -4 }, { 10694, 10, -4 }, { -11021, 10, -4 }, { 3926, 10, -4 }, { -2168, 10, -4 }, { 761, 10, -4 }, { -7118, 10, -4 }, { 2757, 10, -4 }, { -8581, 10, -4 }, { -2841, 10, -4 }, { 2543, 10, -4 }, { 4125, 10, -4 }, { 5618, 10, -4 }, { 2849, 10, -4 }, { 5834, 10, -4 }, { 3066, 10, -4 }, { 4559, 10, -4 }, { 4778, 10, -4 }, { 374, 10, -4 }, { -3813, 10, -4 }, { -3186, 10, -4 }, { -3627, 10, -4 }, { 7933, 10, -4 }, { -10678, 10, -4 }, { -71, 10, -4 }, { 11488, 10, -4 }, { 7488, 10, -4 }, { -5398, 10, -4 }, { -14431, 10, -4 }, { 12644, 10, -4 }, { -16806, 10, -4 }, { -6208, 10, -4 }, { 4433, 10, -4 }, { -11492, 10, -4 }, { 1733, 10, -4 }, { 4972, 10, -4 }, { 6612, 10, -4 }, { 1743, 10, -4 }, { 6952, 10, -4 }, { 2385, 10, -4 }, { -701, 10, -3 }, { 11206, 10, -4 }, { -14869, 10, -4 }, { -3234, 10, -4 }, { 17376, 10, -4 }, { 10226, 10, -4 }, { -3162, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035D3F6A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 90013, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40597, 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 { "10162869 55 18343294890476310335", "10391435 84 18342174480023507675", "10883706 142 15213022631845797801", "11135609 127 18340483477930895612", "11135926 11 15647049370637746299", "11315181 36 17775567521395639651", "11408170 108 15719942524655923714", "11719270 70 18272089392259693734", "11724838 91 18341894095846657486", "11828532 37 16878522231171969592", "12741549 16 16515677846200425436", "12838862 33 18059561478333303235", "14040221 8 17386011628935928084", "14117953 113 18341339937817742886", "14118638 360 17489311828317589027", "14251764 18 17561365063480578819", "14251764 46 18412543202303874275", "15131766 46 16953397964191160404", "15419008 47 16877653574057466261", "15840311 113 18261677065449468836", "15890870 6 18341897420509774526", "16120349 18 18409727383316576021", "20554085 129 16443344286684581737", "21049683 271 17918272065073786889", "21150785 3 16845573119336162659", "21781055 127 14635144569935683653", "21792934 111 18412535505390333177", "22149856 69 17560255638641431843", "22224240 67 16343698829198640223", "23522609 53 17630919086785636977", "23559900 14 18341327903488294865", "255183 451 17842854230837794526", "335507 130 18201718466607259103", "34797466 226 14620792704365645210", "3633792 109 18410577254518511785", "4098825 35 18335417955379764957", "4325135 7 18343584044506347430", "439807 62 18410573985241557528", "45377200 153 13613943549182475317", "4625314 4 18412546513739685191", "4760202 170 18335974321301965253", "6081469 158 17385438804425346916", "6201320 215 16371550494276066557", "99344 41 18410856547446393567" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59472, 10, -2 }, { 2954, 10, -2 }, { 254, 10, -2 }, { 103, 10, -2 }, { 4466, 10, -2 }, { 6, 10, -1 }, { 14, 10, -2 }, { 33, 10, -1 }, { 57, 10, -2 }, { -3, 10, 0 }, { 92, 10, -2 }, { -85, 10, -2 }, { 1, 10, -2 }, { -5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1276102, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3315, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 21, 49, 43, 46, 65, 42, 12, 68, 45, 20, 57, 56, 34, 41, 13, 59, 24, 48, 22, 6, 44, 50, 35, 17, 71, 31, 70, 7, 39, 55, 23, 52, 32, 18, 30, 14, 38, 28, 60, 16, 27, 29, 19, 62, 54, 8, 5, 47, 51, 33, 72, 66, 61, 37, 1, 63, 40, 73, 74, 10, 53, 64, 69, 25, 26, 36, 3, 15, 67, 9, 58, 11, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.08", "10 -0.19", "11 -0.1", "12 -0.2", "13 0.09", "14 0.63", "15 0.12", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.09", "21 0.54", "22 0.05", "23 0.44", "24 0.17", "25 0.08", "26 -0.15", "27 -0.11", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.96", "32 0.1", "33 0.1", "34 0.1", "35 0.1", "39 0.37", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.36", "7 -0.55", "8 -0.49", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 96, 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 9 23 24 27 rings", "6 15 16 17 18 19 20 rings", "6 22 25 26 28 29 30 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 25 } } }