PC-Compounds ::= { { id { id cid 44221318 }, 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, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22 }, aid2 { 10, 11, 17, 5, 6, 9, 21, 22, 7, 23, 24, 8, 25, 26, 8, 27, 28, 29, 30, 10, 31, 32, 33, 34, 12, 13, 15, 35, 16, 36, 15, 16, 17, 37, 38, 18, 19, 20, 21, 39, 22, 40, 41, 42 }, order { single, single, double, single, single, single, double, single, single, single, single, 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, double, single, single, single, double, single, single, single } }, 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 { { -21486, 10, -4 }, { 41735, 10, -4 }, { -51296, 10, -4 }, { 52296, 10, -4 }, { -65401, 10, -4 }, { -47825, 10, -4 }, { -7147, 10, -3 }, { -59912, 10, -4 }, { -42845, 10, -4 }, { -29456, 10, -4 }, { -79, 10, -2 }, { -2111, 10, -4 }, { 136, 10, -4 }, { 19752, 10, -4 }, { 11715, 10, -4 }, { 13962, 10, -4 }, { 34168, 10, -4 }, { 4049, 10, -3 }, { 34218, 10, -4 }, { 52659, 10, -4 }, { 40478, 10, -4 }, { 58094, 10, -4 }, { -66722, 10, -4 }, { -70082, 10, -4 }, { -38685, 10, -4 }, { -46665, 10, -4 }, { -79604, 10, -4 }, { -75526, 10, -4 }, { -58326, 10, -4 }, { -61922, 10, -4 }, { -47611, 10, -4 }, { -41436, 10, -4 }, { -24605, 10, -4 }, { -30921, 10, -4 }, { -797, 10, -3 }, { -4321, 10, -4 }, { 16097, 10, -4 }, { 20115, 10, -4 }, { 24783, 10, -4 }, { 57849, 10, -4 }, { 36012, 10, -4 }, { 67561, 10, -4 } }, y { { -18136, 10, -4 }, { -20609, 10, -4 }, { 3205, 10, -4 }, { 27973, 10, -4 }, { 1221, 10, -4 }, { 16188, 10, -4 }, { 1494, 10, -3 }, { 24773, 10, -4 }, { -7537, 10, -4 }, { -7627, 10, -4 }, { -16356, 10, -4 }, { -8695, 10, -4 }, { -22204, 10, -4 }, { -12733, 10, -4 }, { -6883, 10, -4 }, { -20392, 10, -4 }, { -10837, 10, -4 }, { 2678, 10, -4 }, { 12914, 10, -4 }, { 5074, 10, -4 }, { 25268, 10, -4 }, { 17777, 10, -4 }, { -1525, 10, -4 }, { -6468, 10, -4 }, { 20417, 10, -4 }, { 15653, 10, -4 }, { 1709, 10, -3 }, { 15583, 10, -4 }, { 30161, 10, -4 }, { 32177, 10, -4 }, { -17252, 10, -4 }, { -7067, 10, -4 }, { 2097, 10, -4 }, { -9313, 10, -4 }, { -4214, 10, -4 }, { -28175, 10, -4 }, { -979, 10, -4 }, { -24985, 10, -4 }, { 1151, 10, -3 }, { -2621, 10, -4 }, { 33576, 10, -4 }, { 20165, 10, -4 } }, z { { 601, 10, -4 }, { -1727, 10, -4 }, { -2506, 10, -4 }, { 152, 10, -3 }, { 818, 10, -4 }, { 3265, 10, -4 }, { -1729, 10, -4 }, { -155, 10, -4 }, { 2495, 10, -4 }, { -4705, 10, -4 }, { 272, 10, -4 }, { -9847, 10, -4 }, { 10058, 10, -4 }, { -39, 10, -3 }, { -10177, 10, -4 }, { 9727, 10, -4 }, { -737, 10, -4 }, { 64, 10, -4 }, { 7079, 10, -4 }, { -6224, 10, -4 }, { 7502, 10, -4 }, { -5204, 10, -4 }, { 11363, 10, -4 }, { -541, 10, -3 }, { -1012, 10, -4 }, { 14167, 10, -4 }, { 5275, 10, -4 }, { -11894, 10, -4 }, { -9571, 10, -4 }, { 7654, 10, -4 }, { 597, 10, -4 }, { 13375, 10, -4 }, { -3192, 10, -4 }, { -15444, 10, -4 }, { -17817, 10, -4 }, { 17966, 10, -4 }, { -18185, 10, -4 }, { 17421, 10, -4 }, { 12236, 10, -4 }, { -11838, 10, -4 }, { 12865, 10, -4 }, { -9939, 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 "02A2C38600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 662851, 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 { 35522, 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 17530686519790528685", "10006869 2 18336253536091220925", "10411042 1 17762055441997218866", "10674148 151 18260830424126112848", "11069576 57 14978855190053754396", "11070050 100 17023179409797382794", "11089746 13 18410570644020810023", "11991303 11 16988554741357994575", "12596602 18 18113618972071232555", "12633257 1 15502384447668586379", "13167372 99 18411980230506084930", "13551218 46 8214139660269934129", "13685833 64 9079116661378701029", "13878862 14 18265313071652702788", "13955234 65 17968933063792892363", "14211702 104 9079112289260691005", "14251764 30 10663821858344211921", "14347332 77 9943814382804158619", "14739800 52 18336255774132919473", "14848178 5 8646497314191967393", "14931854 50 18059868272269052024", "15142526 21 18260827120415314211", "15183329 4 17203614783012283753", "15419008 145 18189039916328680240", "15475509 35 15575263274008564186", "15475509 84 17683229283804059016", "15510800 12 9655301487740785972", "15519825 34 16588605222433744625", "17959699 21 18341894103766594907", "18335252 114 18272929393357017820", "1979834 28 13984658122769637256", "20058555 10 18409446952138971589", "20281389 69 18334576811514152301", "20567600 247 8214139642831692757", "21033648 29 18336543940652814040", "21033650 10 14189033162798692643", "21304253 335 18334581256193452469", "21315764 268 18263640680481812637", "21475661 188 18338233885693159024", "21585482 111 18188489069271722637", "21641784 216 16200160859062636571", "22289505 5 18202849864019512236", "22849339 104 14907886237387272757", "22956985 138 8124187656440696478", "270888 7 18410291449407710040", "2748736 6 18336818771141589677", "2838139 119 18271801362809026292", "2916195 48 18408887356359231875", "3014063 24 8358258129500292057", "33382 64 7925911491071828135", "3472631 163 18342457041188600831", "34797466 226 17989495108696147463", "4073 2 18113905995566025443", "5104073 3 17967529090512530699", "56616090 13 18340763853321800826", "59682541 52 17632311042677997150", "633830 44 18411129238635008158", "636775 72 18051409867003808272", "7808743 9 18411694418097961971", "9658208 31 17895771663386693434" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43105, 10, -2 }, { 1786, 10, -2 }, { 303, 10, -2 }, { 9, 10, -1 }, { 2059, 10, -2 }, { 106, 10, -2 }, { -1, 10, -2 }, { 1539, 10, -2 }, { 79, 10, -2 }, { -175, 10, -2 }, { -6, 10, -1 }, { -39, 10, -2 }, { -14, 10, -2 }, { 22, 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 { 919656, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2402, 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 "2012.02.08" }, value ivec { 1, 65, 20, 28, 74, 69, 89, 114, 90, 44, 36, 98, 51, 47, 92, 41, 9, 77, 76, 24, 62, 30, 115, 73, 72, 16, 3, 18, 42, 50, 84, 97, 63, 79, 94, 93, 64, 91, 99, 35, 87, 4, 58, 31, 102, 66, 45, 26, 56, 68, 23, 53, 109, 10, 37, 17, 101, 61, 57, 80, 81, 46, 2, 116, 118, 59, 43, 39, 32, 113, 25, 19, 6, 15, 104, 48, 38, 7, 108, 71, 49, 33, 75, 88, 52, 13, 96, 95, 60, 54, 111, 8, 78, 29, 117, 83, 67, 100, 40, 14, 21, 11, 70, 110, 85, 12, 103, 27, 107, 106, 105, 82, 22, 5, 86, 112, 34, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.36", "10 0.28", "11 0.08", "12 -0.15", "13 -0.15", "14 0.09", "15 -0.15", "16 -0.15", "17 0.4", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.16", "22 0.16", "3 -0.81", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "5 0.27", "6 0.27", "9 0.27" } }, { 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 { 7, 10, 0 } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "5 3 5 6 7 8 rings", "6 11 12 13 14 15 16 rings", "6 4 18 19 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }