PC-Compounds ::= { { id { id cid 6436140 }, 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 }, element { s, s, o, o, o, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 7, value -1 }, { aid 9, value -1 }, { aid 13, value 1 }, { aid 14, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 19, 20, 21, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 15, 19, 26, 34, 17, 22, 45, 21, 22, 13, 13, 14, 14, 15, 17, 18, 16, 21, 38, 29, 35, 16, 36, 17, 37, 20, 22, 20, 39, 40, 23, 24, 25, 41, 26, 42, 43, 27, 44, 28, 29, 30, 31, 46, 32, 33, 47, 34, 49, 35, 48, 35, 50, 51 }, order { single, single, single, single, double, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 15, above 1, top 11, bottom 16, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 12, top 15, bottom 17, below 37, parity clockwise, type tetrahedral }, planar { left 23, ltop 20, lbottom 41, right 25, rtop 44, rbottom 27, parity opposite, type planar } }, 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 }, conformers { { x { { -26097, 10, -4 }, { -62322, 10, -4 }, { -2581, 10, -3 }, { 5062, 10, -4 }, { -63546, 10, -4 }, { 7592, 10, -4 }, { 46449, 10, -4 }, { 41528, 10, -4 }, { 80429, 10, -4 }, { 86442, 10, -4 }, { -17105, 10, -4 }, { -47344, 10, -4 }, { 45244, 10, -4 }, { 77748, 10, -4 }, { -25246, 10, -4 }, { -36916, 10, -4 }, { -26091, 10, -4 }, { -4485, 10, -4 }, { -8047, 10, -4 }, { 315, 10, -4 }, { -5996, 10, -3 }, { 339, 10, -3 }, { 13849, 10, -4 }, { -69195, 10, -4 }, { 2447, 10, -3 }, { -67725, 10, -4 }, { 38372, 10, -4 }, { -70209, 10, -4 }, { 48197, 10, -4 }, { 41592, 10, -4 }, { -67638, 10, -4 }, { 61244, 10, -4 }, { 54639, 10, -4 }, { -63291, 10, -4 }, { 64465, 10, -4 }, { -22107, 10, -4 }, { -41118, 10, -4 }, { -45414, 10, -4 }, { -5961, 10, -4 }, { -5436, 10, -4 }, { 15049, 10, -4 }, { -67029, 10, -4 }, { -79502, 10, -4 }, { 23557, 10, -4 }, { 10286, 10, -4 }, { -73722, 10, -4 }, { 34104, 10, -4 }, { 68762, 10, -4 }, { -68916, 10, -4 }, { 56787, 10, -4 }, { -60636, 10, -4 } }, y { { -6881, 10, -4 }, { -25617, 10, -4 }, { 31476, 10, -4 }, { 30864, 10, -4 }, { 13377, 10, -4 }, { 13252, 10, -4 }, { 21519, 10, -4 }, { 323, 10, -3 }, { -2254, 10, -3 }, { -128, 10, -2 }, { 15307, 10, -4 }, { 10566, 10, -4 }, { 9066, 10, -4 }, { -15669, 10, -4 }, { 11162, 10, -4 }, { 18509, 10, -4 }, { 23758, 10, -4 }, { 10798, 10, -4 }, { -8788, 10, -4 }, { -143, 10, -4 }, { 8655, 10, -4 }, { 18143, 10, -4 }, { -5192, 10, -4 }, { 213, 10, -4 }, { 2845, 10, -4 }, { -14216, 10, -4 }, { -1798, 10, -4 }, { -20048, 10, -4 }, { 1268, 10, -4 }, { -9462, 10, -4 }, { -34062, 10, -4 }, { -3331, 10, -4 }, { -1406, 10, -3 }, { -38406, 10, -4 }, { -10994, 10, -4 }, { 15759, 10, -4 }, { 2664, 10, -3 }, { 6078, 10, -4 }, { -19418, 10, -4 }, { -6452, 10, -4 }, { -15976, 10, -4 }, { 1884, 10, -4 }, { 3521, 10, -4 }, { 13605, 10, -4 }, { 36148, 10, -4 }, { -14583, 10, -4 }, { -11924, 10, -4 }, { -828, 10, -4 }, { -40623, 10, -4 }, { -19992, 10, -4 }, { -48478, 10, -4 } }, z { { 9979, 10, -4 }, { -14199, 10, -4 }, { -16303, 10, -4 }, { -9735, 10, -4 }, { 12754, 10, -4 }, { -24102, 10, -4 }, { 19389, 10, -4 }, { 30487, 10, -4 }, { -16471, 10, -4 }, { 2262, 10, -4 }, { -1492, 10, -4 }, { -3622, 10, -4 }, { 20042, 10, -4 }, { -6319, 10, -4 }, { 9794, 10, -4 }, { 2849, 10, -4 }, { -7005, 10, -4 }, { -3776, 10, -4 }, { 12042, 10, -4 }, { 2622, 10, -4 }, { 1978, 10, -4 }, { -13827, 10, -4 }, { 1239, 10, -4 }, { -6574, 10, -4 }, { 582, 10, -4 }, { -2621, 10, -4 }, { -914, 10, -4 }, { 9609, 10, -4 }, { 8499, 10, -4 }, { -12115, 10, -4 }, { 9475, 10, -4 }, { 6713, 10, -4 }, { -13902, 10, -4 }, { -2854, 10, -4 }, { -4488, 10, -4 }, { 19241, 10, -4 }, { 8901, 10, -4 }, { -12546, 10, -4 }, { 10395, 10, -4 }, { 22427, 10, -4 }, { 593, 10, -4 }, { -17186, 10, -4 }, { -4845, 10, -4 }, { 1795, 10, -4 }, { -1614, 10, -3 }, { 18269, 10, -4 }, { -19608, 10, -4 }, { 14174, 10, -4 }, { 17986, 10, -4 }, { -22754, 10, -4 }, { -574, 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 "0062352C00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1100807, 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 { 81683, 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 { "10391435 84 18340194285361567131", "10554248 39 15213291993944297091", "11135609 99 18342460373866925439", "12106331 60 17821732724052093865", "12236239 1 16298961840759572540", "13383665 225 18191030208805944612", "13782708 43 18343580733102542467", "14068700 675 18259706700997881229", "14279260 333 18260266344085272147", "14294032 229 17750511768069104333", "15183329 4 16225761939354318779", "15461852 350 18335427846420396542", "16992779 147 16342279467345987240", "16994733 274 9367348128214969878", "17686467 74 18335700585359871064", "18608769 82 18412545392673930670", "19611394 137 17703791427455639953", "20028762 73 18335701671833811075", "23569914 2 12471445586337358383", "2747138 104 18342171172207522000", "3383291 50 18261674887162974595", "3633792 109 14418131760632180752", "397830 11 18130499833763310889", "4169191 19 13767923499173141783", "44802255 64 12973609950028456401", "4625314 4 18411698768641642717", "49967989 163 17604441802727064315", "504579 68 16805325491943677290", "54039377 194 18187937214046540315", "6328613 192 9367078757131059255", "999808 66 17989488515689369455" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6611, 10, -1 }, { 2423, 10, -2 }, { 341, 10, -2 }, { 179, 10, -2 }, { 1198, 10, -2 }, { 67, 10, -2 }, { -37, 10, -2 }, { 2126, 10, -2 }, { 18, 10, -2 }, { -552, 10, -2 }, { 1, 10, 0 }, { 168, 10, -2 }, { -36, 10, -2 }, { 207, 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 { 1410783, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3687, 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 { 3, 28, 54, 24, 17, 64, 38, 5, 61, 32, 4, 11, 58, 59, 9, 37, 56, 43, 2, 74, 29, 76, 69, 57, 73, 49, 33, 13, 44, 48, 31, 23, 72, 79, 46, 12, 53, 6, 30, 50, 20, 77, 60, 16, 26, 21, 15, 1, 18, 52, 14, 45, 39, 34, 7, 68, 22, 75, 55, 65, 41, 51, 19, 36, 71, 70, 66, 8, 62, 40, 10, 25, 35, 47, 78, 42, 67, 63, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.45", "10 -0.52", "11 -0.39", "12 -0.65", "13 0.91", "14 0.91", "15 0.44", "16 0.28", "17 0.58", "18 0.12", "19 0.37", "2 -0.08", "20 -0.14", "21 0.57", "22 0.71", "23 -0.15", "24 0.24", "25 -0.18", "26 -0.14", "27 0.03", "28 -0.15", "29 0.13", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.11", "35 0.13", "38 0.37", "4 -0.65", "41 0.15", "44 0.15", "45 0.5", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.57", "7 -0.52", "8 -0.52", "9 -0.52" } }, { 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 { "16", "1 10 acceptor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "1 9 acceptor", "1 9 anion", "3 4 6 22 anion", "4 11 15 16 17 rings", "5 2 26 28 31 34 rings", "6 1 11 15 18 19 20 rings", "6 27 29 30 32 33 35 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }