PC-Compounds ::= { { id { id cid 23848897 }, 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 }, element { s, o, o, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 17, 20, 11, 21, 7, 8, 11, 9, 10, 12, 15, 21, 40, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 13, 34, 35, 36, 14, 16, 15, 37, 17, 18, 38, 18, 39, 20, 21, 22, 23, 24, 41, 25, 42, 25, 43, 44 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, double, 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, 43, 44 }, conformers { { x { { 3197, 10, -3 }, { -32514, 10, -4 }, { 35229, 10, -4 }, { -35041, 10, -4 }, { -49642, 10, -4 }, { 16853, 10, -4 }, { -29404, 10, -4 }, { -49606, 10, -4 }, { -34942, 10, -4 }, { -54665, 10, -4 }, { -27786, 10, -4 }, { -54807, 10, -4 }, { -13257, 10, -4 }, { -4698, 10, -4 }, { 9215, 10, -4 }, { -8, 10, -1 }, { 14521, 10, -4 }, { 5811, 10, -4 }, { 35526, 10, -4 }, { 37298, 10, -4 }, { 29384, 10, -4 }, { 40194, 10, -4 }, { 43688, 10, -4 }, { 46463, 10, -4 }, { 48212, 10, -4 }, { -32123, 10, -4 }, { -18497, 10, -4 }, { -5302, 10, -3 }, { -53658, 10, -4 }, { -31032, 10, -4 }, { -31278, 10, -4 }, { -65628, 10, -4 }, { -51518, 10, -4 }, { -65758, 10, -4 }, { -51404, 10, -4 }, { -51647, 10, -4 }, { -8946, 10, -4 }, { -14524, 10, -4 }, { 9692, 10, -4 }, { 12106, 10, -4 }, { 38949, 10, -4 }, { 45218, 10, -4 }, { 49998, 10, -4 }, { 5312, 10, -3 } }, y { { 18371, 10, -4 }, { 25275, 10, -4 }, { -3909, 10, -4 }, { 4314, 10, -4 }, { -20322, 10, -4 }, { 4518, 10, -4 }, { -7471, 10, -4 }, { 4275, 10, -4 }, { -20398, 10, -4 }, { -8844, 10, -4 }, { 15394, 10, -4 }, { -32847, 10, -4 }, { 15497, 10, -4 }, { 10233, 10, -4 }, { 10023, 10, -4 }, { 20877, 10, -4 }, { 15837, 10, -4 }, { 2116, 10, -3 }, { -6305, 10, -4 }, { 1506, 10, -4 }, { -1352, 10, -4 }, { -19548, 10, -4 }, { -4047, 10, -4 }, { -24996, 10, -4 }, { -17241, 10, -4 }, { -6732, 10, -4 }, { -7602, 10, -4 }, { 12696, 10, -4 }, { 5714, 10, -4 }, { -21626, 10, -4 }, { -28835, 10, -4 }, { -8723, 10, -4 }, { -9554, 10, -4 }, { -3296, 10, -3 }, { -41368, 10, -4 }, { -3444, 10, -3 }, { 6034, 10, -4 }, { 25065, 10, -4 }, { 25781, 10, -4 }, { 4275, 10, -4 }, { -25785, 10, -4 }, { 1831, 10, -4 }, { -35261, 10, -4 }, { -21433, 10, -4 } }, z { { 7068, 10, -4 }, { -7214, 10, -4 }, { -28294, 10, -4 }, { 2823, 10, -4 }, { 3369, 10, -4 }, { -17661, 10, -4 }, { 9499, 10, -4 }, { 1654, 10, -4 }, { 347, 10, -3 }, { -4324, 10, -4 }, { -1616, 10, -4 }, { -2134, 10, -4 }, { 559, 10, -4 }, { -911, 10, -3 }, { -7137, 10, -4 }, { 12234, 10, -4 }, { 4465, 10, -4 }, { 14125, 10, -4 }, { -5226, 10, -4 }, { 6212, 10, -4 }, { -17744, 10, -4 }, { -5406, 10, -4 }, { 17399, 10, -4 }, { 5791, 10, -4 }, { 17199, 10, -4 }, { 20101, 10, -4 }, { 8952, 10, -4 }, { -4455, 10, -4 }, { 11747, 10, -4 }, { -672, 10, -3 }, { 944, 10, -3 }, { -416, 10, -3 }, { -14822, 10, -4 }, { -1808, 10, -4 }, { 3856, 10, -4 }, { -12507, 10, -4 }, { -1822, 10, -3 }, { 1985, 10, -3 }, { 23182, 10, -4 }, { -26663, 10, -4 }, { -1423, 10, -3 }, { 26427, 10, -4 }, { 5588, 10, -4 }, { 25933, 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 "016BE7C100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 897543, 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 { 40611, 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 { "10670039 82 9583519823839431178", "10928967 22 18337408087815124915", "11135609 99 18338508639690032458", "11720765 8 12396837993211240392", "11796584 16 18263354798541387632", "12633257 1 18129962112774528497", "12892183 10 15913336770925210233", "14251751 18 18335414660321989483", "14341114 328 13110952124464161642", "14848178 5 18335696143973290371", "14848178 96 8358272440114972783", "14910302 57 18187634791670178317", "14950920 106 15123244186468760767", "15163728 17 9511464454573203305", "15188451 53 18262506018599008370", "15510800 12 18273497849295619119", "17349148 13 18114188488354493546", "17857418 61 18335417967689523715", "17959699 21 9079122171637222769", "19377110 9 14261053407753191005", "1979834 28 16845580828501746631", "19958102 18 17895458268792612079", "20403669 9 18343022207382043739", "20626108 58 18259703385113771148", "20691028 202 8501561899997979503", "21421861 104 18269833284598598182", "21781051 124 17531817986809132611", "23559900 14 18411984654338802284", "23572383 38 18200307719642005327", "25222932 49 18341887550211036030", "3004659 81 18113340790865172822", "316301 35 18267864059373666547", "3472631 163 10952056649885717379", "38570 142 13470120865469499234", "44062 13 18334294224035481873", "463206 1 18260832605030710899", "5104073 3 18059861688168155073", "59682541 52 15141225651427395275", "633830 44 15430327892506705813", "66674814 147 17385718063473896242", "6823239 73 17917447431632081126", "7808743 9 9655282744244120616", "7970288 3 18050283670638506394", "960060 61 17458350757663467662" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49166, 10, -2 }, { 1286, 10, -2 }, { 313, 10, -2 }, { 168, 10, -2 }, { 892, 10, -2 }, { 112, 10, -2 }, { -69, 10, -2 }, { 1085, 10, -2 }, { 155, 10, -2 }, { 187, 10, -2 }, { 63, 10, -2 }, { -246, 10, -2 }, { 4, 10, -2 }, { 3, 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 { 1057878, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2707, 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, 8, 9, 7, 2, 10, 11, 12, 4, 5, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.2", "10 0.27", "11 0.54", "12 0.27", "13 0.09", "14 -0.15", "15 0.12", "16 -0.15", "17 0.1", "18 -0.15", "19 0.09", "2 -0.57", "20 0.1", "21 0.54", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.57", "37 0.15", "38 0.15", "39 0.15", "4 -0.66", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.81", "6 -0.55", "7 0.3", "8 0.3", "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 { 36, 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 2 acceptor", "1 3 acceptor", "1 5 cation", "1 6 donor", "6 13 14 15 16 17 18 rings", "6 19 20 22 23 24 25 rings", "6 4 5 7 8 9 10 rings", "7 1 6 15 17 19 20 21 rings" } } }, count { heavy-atom 25, 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 2 } } }