PC-Compounds ::= { { id { id cid 3037212 }, 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 }, element { s, s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23 }, aid2 { 2, 11, 21, 16, 40, 18, 9, 10, 18, 15, 19, 17, 19, 15, 35, 36, 12, 24, 25, 11, 14, 13, 15, 17, 16, 26, 27, 28, 29, 30, 31, 32, 33, 34, 20, 37, 38, 39, 22, 41, 42, 23, 43, 44, 45 }, order { single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, 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 } }, stereo { planar { left 10, ltop 5, lbottom 14, right 11, rtop 1, rbottom 13, parity same, 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 }, conformers { { x { { -12573, 10, -4 }, { -14199, 10, -4 }, { -41954, 10, -4 }, { 15661, 10, -4 }, { 6725, 10, -4 }, { 23949, 10, -4 }, { 35384, 10, -4 }, { 12349, 10, -4 }, { 19461, 10, -4 }, { -4747, 10, -4 }, { -14542, 10, -4 }, { 23635, 10, -4 }, { -27468, 10, -4 }, { -5179, 10, -4 }, { 20221, 10, -4 }, { -38348, 10, -4 }, { 31305, 10, -4 }, { 6219, 10, -4 }, { 31407, 10, -4 }, { 35722, 10, -4 }, { -28549, 10, -4 }, { -31438, 10, -4 }, { -43042, 10, -4 }, { 19513, 10, -4 }, { 27074, 10, -4 }, { -25502, 10, -4 }, { -31616, 10, -4 }, { -208, 10, -4 }, { -15412, 10, -4 }, { -309, 10, -4 }, { -47284, 10, -4 }, { -35028, 10, -4 }, { 34582, 10, -4 }, { -4023, 10, -4 }, { 9812, 10, -4 }, { 13924, 10, -4 }, { 41678, 10, -4 }, { 26958, 10, -4 }, { 41789, 10, -4 }, { -48928, 10, -4 }, { -37167, 10, -4 }, { -26412, 10, -4 }, { -23733, 10, -4 }, { -51139, 10, -4 }, { -44588, 10, -4 } }, y { { 1104, 10, -4 }, { -16792, 10, -4 }, { 17876, 10, -4 }, { 26929, 10, -4 }, { 2188, 10, -3 }, { -17982, 10, -4 }, { -11881, 10, -4 }, { -1558, 10, -4 }, { 19192, 10, -4 }, { 20695, 10, -4 }, { 11946, 10, -4 }, { 4852, 10, -4 }, { 10434, 10, -4 }, { 30076, 10, -4 }, { -5083, 10, -4 }, { 20172, 10, -4 }, { 829, 10, -4 }, { 25533, 10, -4 }, { -20641, 10, -4 }, { -34798, 10, -4 }, { -24229, 10, -4 }, { -37654, 10, -4 }, { -409, 10, -2 }, { 22456, 10, -4 }, { 25507, 10, -4 }, { 11978, 10, -4 }, { 343, 10, -4 }, { 39565, 10, -4 }, { 32661, 10, -4 }, { 25669, 10, -4 }, { 18847, 10, -4 }, { 3056, 10, -3 }, { 783, 10, -3 }, { 27824, 10, -4 }, { -9203, 10, -4 }, { 7406, 10, -4 }, { -3803, 10, -3 }, { -41293, 10, -4 }, { -35986, 10, -4 }, { 24277, 10, -4 }, { -17548, 10, -4 }, { -2548, 10, -3 }, { -45294, 10, -4 }, { -33744, 10, -4 }, { -50869, 10, -4 } }, z { { -11588, 10, -4 }, { -1724, 10, -4 }, { -8043, 10, -4 }, { -23083, 10, -4 }, { -1997, 10, -4 }, { 10608, 10, -4 }, { -9709, 10, -4 }, { 23183, 10, -4 }, { 4518, 10, -4 }, { 5466, 10, -4 }, { 2151, 10, -4 }, { 2995, 10, -4 }, { 10008, 10, -4 }, { 17227, 10, -4 }, { 11943, 10, -4 }, { 551, 10, -3 }, { -775, 10, -3 }, { -1538, 10, -3 }, { -286, 10, -4 }, { -2106, 10, -4 }, { -9858, 10, -4 }, { -3952, 10, -4 }, { 1866, 10, -4 }, { 1496, 10, -3 }, { -269, 10, -4 }, { 20691, 10, -4 }, { 9361, 10, -4 }, { 14894, 10, -4 }, { 20089, 10, -4 }, { 25974, 10, -4 }, { 11696, 10, -4 }, { 6464, 10, -4 }, { -15365, 10, -4 }, { -18787, 10, -4 }, { 29335, 10, -4 }, { 2759, 10, -3 }, { 6485, 10, -4 }, { -297, 10, -3 }, { -11138, 10, -4 }, { -10266, 10, -4 }, { -8835, 10, -4 }, { -20525, 10, -4 }, { -4693, 10, -4 }, { 2769, 10, -4 }, { 5847, 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 "002E581C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 674965, 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 { 50906, 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 { "13140716 1 18341320120248275794", "14178342 30 18267286785387626848", "14251757 17 17753575175078407175", "14863182 85 17906729563866843184", "15664445 248 17099728702662263253", "16752209 62 17978779126147759281", "19591789 44 17476922350733544311", "20600515 1 18121746548426713665", "20775530 9 18411693313896364638", "21421861 104 18194683906807781971", "23419403 2 17255903273609520336", "23558518 356 18261955270858437835", "238 59 17612036279451523568", "2818148 4 18125745580039600955", "465052 167 18190761747189776761", "6443956 14 17761772167154079719", "7164475 11 18193276519234460181" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44937, 10, -2 }, { 709, 10, -2 }, { 525, 10, -2 }, { 161, 10, -2 }, { 407, 10, -2 }, { 315, 10, -2 }, { -4, 10, -2 }, { 635, 10, -2 }, { -58, 10, -2 }, { 298, 10, -2 }, { -19, 10, -2 }, { -62, 10, -2 }, { -103, 10, -2 }, { -85, 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 { 880144, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2722, 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 { 1, 140, 146, 23, 141, 101, 15, 13, 98, 118, 24, 119, 39, 58, 125, 124, 73, 209, 104, 132, 154, 57, 151, 51, 186, 130, 29, 128, 138, 22, 42, 192, 206, 19, 117, 31, 194, 168, 78, 191, 36, 134, 166, 112, 60, 91, 2, 53, 205, 41, 176, 52, 175, 16, 35, 109, 182, 110, 149, 18, 62, 59, 189, 197, 137, 34, 143, 84, 196, 145, 10, 83, 123, 156, 85, 173, 127, 30, 200, 25, 170, 88, 63, 20, 152, 193, 126, 92, 94, 76, 77, 8, 66, 102, 159, 133, 65, 56, 188, 27, 87, 108, 4, 26, 179, 142, 165, 67, 129, 21, 11, 131, 184, 198, 204, 80, 74, 155, 169, 139, 6, 163, 14, 44, 199, 47, 55, 144, 33, 107, 103, 121, 171, 64, 190, 161, 162, 37, 3, 82, 75, 158, 183, 61, 153, 172, 181, 38, 48, 81, 40, 90, 5, 208, 116, 114, 93, 160, 71, 202, 120, 50, 28, 72, 95, 135, 68, 79, 150, 203, 195, 9, 148, 187, 96, 99, 46, 7, 164, 69, 177, 17, 157, 111, 12, 201, 174, 45, 180, 106, 70, 49, 185, 122, 178, 86, 115, 43, 32, 89, 54, 147, 105, 136, 97, 113, 100, 167, 207 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.1", "10 -0.03", "11 -0.04", "12 -0.14", "13 0.14", "14 0.14", "15 0.41", "16 0.28", "17 0.16", "18 0.57", "19 0.48", "2 -0.23", "20 0.14", "21 0.37", "22 -0.29", "23 -0.3", "3 -0.68", "33 0.15", "34 0.06", "35 0.4", "36 0.4", "4 -0.57", "40 0.4", "43 0.15", "44 0.15", "45 0.15", "5 -0.47", "6 -0.62", "7 -0.62", "8 -0.9", "9 0.44" } }, { 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 { 1, 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 { "10", "1 23 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 8 donor", "3 1 11 13 hydrophobe", "3 2 21 22 hydrophobe", "3 6 7 19 cation", "3 6 8 15 cation", "6 6 7 12 15 17 19 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }