PC-Compounds ::= { { id { id cid 42628521 }, 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, 53, 54 }, element { s, o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 14, 18, 9, 42, 12, 26, 27, 6, 7, 12, 13, 14, 28, 8, 29, 30, 9, 31, 32, 10, 33, 11, 34, 35, 12, 36, 37, 15, 38, 39, 40, 41, 16, 17, 19, 43, 20, 44, 22, 23, 21, 45, 21, 46, 47, 24, 48, 25, 49, 26, 50, 26, 51, 52, 53, 54 }, order { single, single, 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, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 13, bottom 14, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 10, bottom 8, below 33, parity counterclockwise, 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, 53, 54 }, conformers { { x { { -1969, 10, -4 }, { 61998, 10, -4 }, { 13778, 10, -4 }, { -47562, 10, -4 }, { 22227, 10, -4 }, { 9371, 10, -4 }, { 33481, 10, -4 }, { 4351, 10, -3 }, { 53171, 10, -4 }, { 46401, 10, -4 }, { 37221, 10, -4 }, { 23295, 10, -4 }, { 10197, 10, -4 }, { 4862, 10, -4 }, { -3239, 10, -4 }, { -11034, 10, -4 }, { -7852, 10, -4 }, { -15698, 10, -4 }, { -23442, 10, -4 }, { -20259, 10, -4 }, { -28055, 10, -4 }, { -25921, 10, -4 }, { -16182, 10, -4 }, { -36629, 10, -4 }, { -26889, 10, -4 }, { -37113, 10, -4 }, { -57667, 10, -4 }, { 2052, 10, -4 }, { 30052, 10, -4 }, { 38295, 10, -4 }, { 49514, 10, -4 }, { 38507, 10, -4 }, { 59342, 10, -4 }, { 40966, 10, -4 }, { 5428, 10, -3 }, { 36146, 10, -4 }, { 41378, 10, -4 }, { 16595, 10, -4 }, { 14983, 10, -4 }, { -3036, 10, -4 }, { 12758, 10, -4 }, { 56696, 10, -4 }, { -7516, 10, -4 }, { -1891, 10, -4 }, { -29494, 10, -4 }, { -23859, 10, -4 }, { -37716, 10, -4 }, { -25813, 10, -4 }, { -8315, 10, -4 }, { -44229, 10, -4 }, { -27212, 10, -4 }, { -65185, 10, -4 }, { -62756, 10, -4 }, { -53686, 10, -4 } }, y { { 16693, 10, -4 }, { -8481, 10, -4 }, { 18982, 10, -4 }, { 17022, 10, -4 }, { 4387, 10, -4 }, { -2039, 10, -4 }, { -312, 10, -4 }, { -8357, 10, -4 }, { 322, 10, -4 }, { 9525, 10, -4 }, { 19928, 10, -4 }, { 14469, 10, -4 }, { -17096, 10, -4 }, { 41, 10, -4 }, { -23235, 10, -4 }, { -28598, 10, -4 }, { -23542, 10, -4 }, { 16792, 10, -4 }, { -34267, 10, -4 }, { -29209, 10, -4 }, { -34574, 10, -4 }, { 7389, 10, -4 }, { 2627, 10, -3 }, { 7466, 10, -4 }, { 26348, 10, -4 }, { 16946, 10, -4 }, { 7127, 10, -4 }, { 2187, 10, -4 }, { -6784, 10, -4 }, { 8323, 10, -4 }, { -14481, 10, -4 }, { -15519, 10, -4 }, { 6285, 10, -4 }, { 3539, 10, -4 }, { 14707, 10, -4 }, { 28316, 10, -4 }, { 24135, 10, -4 }, { -18716, 10, -4 }, { -22672, 10, -4 }, { -6919, 10, -4 }, { -138, 10, -3 }, { -13698, 10, -4 }, { -28652, 10, -4 }, { -19364, 10, -4 }, { -38481, 10, -4 }, { -29434, 10, -4 }, { -38986, 10, -4 }, { -23, 10, -4 }, { 33686, 10, -4 }, { -11, 10, -3 }, { 33756, 10, -4 }, { 8651, 10, -4 }, { 8361, 10, -4 }, { -2992, 10, -4 } }, z { { 23874, 10, -4 }, { -10946, 10, -4 }, { -11784, 10, -4 }, { -14185, 10, -4 }, { 4181, 10, -4 }, { 6566, 10, -4 }, { 12276, 10, -4 }, { 41, 10, -2 }, { -3966, 10, -4 }, { -14132, 10, -4 }, { -7835, 10, -4 }, { -5364, 10, -4 }, { 3424, 10, -4 }, { 21085, 10, -4 }, { 268, 10, -4 }, { 10518, 10, -4 }, { -12891, 10, -4 }, { 12414, 10, -4 }, { 7607, 10, -4 }, { -15803, 10, -4 }, { -5553, 10, -4 }, { 13698, 10, -4 }, { 2192, 10, -4 }, { 4758, 10, -4 }, { -6746, 10, -4 }, { -5463, 10, -4 }, { -12293, 10, -4 }, { -385, 10, -4 }, { 20375, 10, -4 }, { 16993, 10, -4 }, { 10961, 10, -4 }, { -251, 10, -3 }, { 2852, 10, -4 }, { -21558, 10, -4 }, { -19753, 10, -4 }, { -14832, 10, -4 }, { 1375, 10, -4 }, { -5349, 10, -4 }, { 11579, 10, -4 }, { 23918, 10, -4 }, { 28484, 10, -4 }, { -17212, 10, -4 }, { 20795, 10, -4 }, { -2096, 10, -3 }, { 15581, 10, -4 }, { -26046, 10, -4 }, { -7821, 10, -4 }, { 21648, 10, -4 }, { 1049, 10, -4 }, { 6336, 10, -4 }, { -14689, 10, -4 }, { -20105, 10, -4 }, { -2673, 10, -4 }, { -13618, 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 "028A75A900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 807419, 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 { "11045515 52 17833836345181979451", "11370993 70 18336539405204584045", "11578080 2 17844808294569422616", "12293681 25 16915967135222729462", "12422481 6 17981082796407988659", "12788726 201 18191302891304144306", "13149001 5 17916854837382165113", "13583140 156 17604164661250041944", "14251740 79 18342744013443907590", "14251751 93 18335425681287172674", "14251757 5 18338518641692730250", "14931854 50 18269531941683523335", "16752209 62 18269834367062686914", "17138139 8 17985514906763087965", "17349148 13 17774171089503245784", "17357779 13 17770209780688514587", "17492 54 18339629071976263519", "19958102 18 18271817770138167358", "20775438 99 17768777073982601957", "21344244 181 17489583455055804719", "22907989 373 17987540219723740576", "23419403 2 17058086855317157352", "23559900 14 18060701711089098280", "238 59 18121778331923233979", "3052486 1 18121753240539616307", "35225 105 18272075132957111477", "38695281 34 18192717739156680485", "4058900 60 18192148184318686645", "4409770 3 18272376394542764155", "484989 97 18336824316661722087", "550186 7 16371558168976403621", "7164475 11 18267306619936846562", "7237137 82 18198918079005094236" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53691, 10, -2 }, { 1015, 10, -2 }, { 412, 10, -2 }, { 183, 10, -2 }, { 765, 10, -2 }, { 3, 10, 0 }, { -51, 10, -2 }, { -269, 10, -2 }, { 541, 10, -2 }, { -453, 10, -2 }, { 55, 10, -2 }, { -26, 10, -2 }, { -37, 10, -2 }, { -15, 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 { 1111173, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3076, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 15, 30, 144, 129, 139, 65, 92, 141, 28, 32, 26, 1, 3, 94, 62, 56, 115, 64, 22, 43, 88, 124, 125, 18, 7, 136, 77, 89, 100, 138, 50, 95, 98, 61, 132, 19, 24, 111, 17, 108, 52, 90, 76, 85, 107, 74, 63, 91, 103, 25, 126, 27, 66, 29, 130, 16, 83, 47, 109, 39, 36, 67, 49, 23, 44, 37, 82, 6, 38, 122, 102, 145, 53, 34, 73, 42, 118, 51, 117, 146, 33, 110, 45, 10, 58, 72, 9, 127, 48, 69, 106, 143, 8, 14, 40, 142, 104, 105, 140, 5, 80, 101, 4, 113, 46, 12, 86, 68, 55, 79, 13, 123, 116, 128, 41, 96, 133, 31, 54, 75, 70, 114, 57, 131, 84, 71, 93, 81, 20, 137, 120, 119, 35, 59, 11, 121, 99, 134, 21, 97, 78, 87, 60, 112, 135 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.33", "11 0.06", "12 0.57", "13 0.14", "14 0.23", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.1", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.28", "3 -0.57", "4 -0.36", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "6 0.3", "7 0.3", "9 0.28" } }, { 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 { 82, 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 { "7", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "6 15 16 17 19 20 21 rings", "6 18 22 23 24 25 26 rings", "7 5 7 8 9 10 11 12 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }