PC-Compounds ::= { { id { id cid 352078 }, 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 }, element { o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16 }, aid2 { 12, 13, 10, 24, 11, 25, 14, 26, 15, 7, 13, 15, 16, 15, 17, 17, 28, 29, 11, 12, 18, 13, 19, 14, 20, 21, 22, 23, 17, 27 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 18, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 13, below 19, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 14, below 20, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 6, bottom 11, below 21, 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 }, conformers { { x { { -1279, 10, -3 }, { -32457, 10, -4 }, { -9969, 10, -4 }, { -33875, 10, -4 }, { 18546, 10, -4 }, { 8647, 10, -4 }, { 9939, 10, -4 }, { 32471, 10, -4 }, { 46009, 10, -4 }, { -25659, 10, -4 }, { -11198, 10, -4 }, { -24151, 10, -4 }, { -4814, 10, -4 }, { -36348, 10, -4 }, { 19886, 10, -4 }, { 2181, 10, -3 }, { 33951, 10, -4 }, { -31057, 10, -4 }, { -6942, 10, -4 }, { -21805, 10, -4 }, { -4849, 10, -4 }, { -38288, 10, -4 }, { -45209, 10, -4 }, { -32087, 10, -4 }, { -13818, 10, -4 }, { -41819, 10, -4 }, { 23499, 10, -4 }, { 46725, 10, -4 }, { 54695, 10, -4 } }, y { { -7326, 10, -4 }, { 1095, 10, -3 }, { 26896, 10, -4 }, { -26086, 10, -4 }, { 18263, 10, -4 }, { 797, 10, -4 }, { -10463, 10, -4 }, { 3831, 10, -4 }, { -11834, 10, -4 }, { 87, 10, -2 }, { 13071, 10, -4 }, { -6147, 10, -4 }, { 4553, 10, -4 }, { -12302, 10, -4 }, { 8114, 10, -4 }, { -14221, 10, -4 }, { -6795, 10, -4 }, { 13866, 10, -4 }, { 11249, 10, -4 }, { -1172, 10, -3 }, { 9682, 10, -4 }, { -7656, 10, -4 }, { -1129, 10, -3 }, { 20496, 10, -4 }, { 28606, 10, -4 }, { -29765, 10, -4 }, { -23209, 10, -4 }, { -20216, 10, -4 }, { -7275, 10, -4 } }, z { { -7338, 10, -4 }, { 16354, 10, -4 }, { 2018, 10, -4 }, { -7492, 10, -4 }, { -13907, 10, -4 }, { -2756, 10, -4 }, { 4881, 10, -4 }, { -3462, 10, -4 }, { 7813, 10, -4 }, { 4158, 10, -4 }, { 483, 10, -3 }, { 1373, 10, -4 }, { -6029, 10, -4 }, { -5242, 10, -4 }, { -7037, 10, -4 }, { 8076, 10, -4 }, { 376, 10, -3 }, { -3871, 10, -4 }, { 14768, 10, -4 }, { 10537, 10, -4 }, { -15716, 10, -4 }, { -14965, 10, -4 }, { 1097, 10, -4 }, { 1817, 10, -3 }, { -6745, 10, -4 }, { -11726, 10, -4 }, { 14209, 10, -4 }, { 13483, 10, -4 }, { 523, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00055F4E00000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 454862, 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 { 66031, 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 { "11132069 177 18202007581803346425", "11578080 2 18192684899937332781", "11769659 78 18335133211146717966", "11806522 49 18334850654265568510", "12251169 10 18337677395038066169", "13538477 17 18341335521974345877", "13764800 53 16773524269835734721", "15375462 189 18194410111433257835", "15375462 478 18413100654545922710", "16945 1 18268436736979477509", "17844478 74 15123519111429920971", "19422 9 18412267258912640462", "19433438 48 18336824208432750842", "200 152 18260821609745328607", "20645477 70 17313380170984448318", "21634736 98 18191588755737431374", "21650355 55 18272364261486551817", "22112679 90 18342747337970127805", "22445834 79 18189338969972861338", "23388829 49 18334295353232235036", "23402539 116 18334564716807515202", "23419403 2 17342902067355383161", "23557571 272 17632588131828511412", "23598291 2 18335150786232092844", "57096353 35 18262245537453706318", "6992083 37 18263367979854177748", "7097593 13 18194402191128416306", "77492 1 18409458002324225125", "90316 7 18341055120745149985" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30058, 10, -2 }, { 692, 10, -2 }, { 216, 10, -2 }, { 106, 10, -2 }, { 245, 10, -2 }, { 19, 10, -2 }, { 8, 10, -2 }, { -319, 10, -2 }, { 9, 10, -1 }, { -119, 10, -2 }, { -18, 10, -2 }, { -2, 10, -1 }, { 18, 10, -2 }, { -171, 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 { 630878, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 169, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 9, 119, 97, 72, 27, 95, 74, 73, 21, 77, 69, 84, 103, 118, 113, 107, 89, 114, 98, 22, 93, 5, 83, 23, 81, 45, 55, 71, 96, 100, 12, 15, 50, 68, 48, 123, 30, 101, 78, 82, 87, 54, 24, 13, 2, 117, 109, 70, 80, 92, 111, 112, 1, 53, 122, 18, 64, 94, 121, 99, 76, 79, 115, 59, 58, 91, 62, 57, 26, 29, 85, 47, 105, 36, 106, 20, 37, 10, 42, 51, 110, 56, 65, 38, 32, 35, 116, 75, 104, 6, 63, 67, 3, 19, 8, 28, 31, 40, 16, 52, 4, 41, 44, 43, 120, 49, 88, 34, 46, 90, 7, 17, 60, 102, 11, 33, 39, 61, 14, 66, 25, 108, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.58", "14 0.28", "15 0.84", "16 0.39", "17 0.5", "2 -0.68", "24 0.4", "25 0.4", "26 0.4", "27 0.06", "28 0.4", "29 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.3", "7 -0.51", "8 -0.66", "9 -0.85" } }, { 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 { 3, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 10 11 12 13 rings", "6 6 7 8 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }