PC-Compounds ::= { { id { id cid 17758879 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 35, 35, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 12, 15, 24, 37, 33, 38, 9, 19, 39, 13, 15, 40, 10, 14, 9, 10, 12, 11, 15, 17, 18, 16, 14, 20, 21, 25, 26, 22, 41, 23, 42, 29, 30, 27, 43, 28, 44, 24, 45, 24, 46, 31, 47, 32, 48, 28, 49, 50, 34, 51, 35, 52, 33, 53, 33, 54, 36, 55, 36, 56, 57, 58, 59, 60, 61, 62, 63 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, double, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 12, right 9, rtop 5, rbottom 11, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -18081, 10, -4 }, { 12158, 10, -4 }, { -63906, 10, -4 }, { -10126, 10, -4 }, { -1302, 10, -4 }, { 32286, 10, -4 }, { 18121, 10, -4 }, { -2838, 10, -4 }, { -8176, 10, -4 }, { 11743, 10, -4 }, { -22852, 10, -4 }, { -11249, 10, -4 }, { 39172, 10, -4 }, { 31986, 10, -4 }, { 18683, 10, -4 }, { -10943, 10, -4 }, { -2874, 10, -3 }, { -3076, 10, -3 }, { 8528, 10, -4 }, { 52979, 10, -4 }, { 38871, 10, -4 }, { -42535, 10, -4 }, { -44556, 10, -4 }, { -50443, 10, -4 }, { -13079, 10, -4 }, { -8526, 10, -4 }, { 59723, 10, -4 }, { 5268, 10, -3 }, { 18574, 10, -4 }, { 8312, 10, -4 }, { -12797, 10, -4 }, { -8245, 10, -4 }, { -1038, 10, -3 }, { 28403, 10, -4 }, { 18141, 10, -4 }, { 28186, 10, -4 }, { -71391, 10, -4 }, { -7622, 10, -4 }, { -5141, 10, -4 }, { 37529, 10, -4 }, { -22765, 10, -4 }, { -26302, 10, -4 }, { 58535, 10, -4 }, { 33514, 10, -4 }, { -47066, 10, -4 }, { -50101, 10, -4 }, { -14937, 10, -4 }, { -7013, 10, -4 }, { 70461, 10, -4 }, { 5794, 10, -3 }, { 18857, 10, -4 }, { 63, 10, -3 }, { -14461, 10, -4 }, { -6355, 10, -4 }, { 36231, 10, -4 }, { 17977, 10, -4 }, { 35841, 10, -4 }, { -7074, 10, -3 }, { -68532, 10, -4 }, { -81902, 10, -4 }, { 2329, 10, -4 }, { -15536, 10, -4 }, { -7766, 10, -4 } }, y { { 4128, 10, -4 }, { -563, 10, -4 }, { -20432, 10, -4 }, { 62743, 10, -4 }, { -21823, 10, -4 }, { 3105, 10, -4 }, { 238, 10, -3 }, { -1458, 10, -4 }, { -12126, 10, -4 }, { 757, 10, -4 }, { -14314, 10, -4 }, { 8103, 10, -4 }, { 4851, 10, -4 }, { 4464, 10, -4 }, { 1024, 10, -4 }, { 22491, 10, -4 }, { -21899, 10, -4 }, { -8787, 10, -4 }, { -30467, 10, -4 }, { 6931, 10, -4 }, { 6207, 10, -4 }, { -23955, 10, -4 }, { -10842, 10, -4 }, { -18427, 10, -4 }, { 32184, 10, -4 }, { 26324, 10, -4 }, { 8653, 10, -4 }, { 8293, 10, -4 }, { -35078, 10, -4 }, { -34485, 10, -4 }, { 45711, 10, -4 }, { 3985, 10, -3 }, { 49544, 10, -4 }, { -43709, 10, -4 }, { -43115, 10, -4 }, { -47727, 10, -4 }, { -14494, 10, -4 }, { 65957, 10, -4 }, { -24412, 10, -4 }, { 3387, 10, -4 }, { -26253, 10, -4 }, { -2851, 10, -4 }, { 7223, 10, -4 }, { 5946, 10, -4 }, { -29861, 10, -4 }, { -6261, 10, -4 }, { 29379, 10, -4 }, { 19014, 10, -4 }, { 10275, 10, -4 }, { 9634, 10, -4 }, { -31994, 10, -4 }, { -31084, 10, -4 }, { 53219, 10, -4 }, { 42127, 10, -4 }, { -47289, 10, -4 }, { -46241, 10, -4 }, { -54441, 10, -4 }, { -3563, 10, -4 }, { -18605, 10, -4 }, { -17106, 10, -4 }, { 62643, 10, -4 }, { 62148, 10, -4 }, { 76874, 10, -4 } }, z { { 20462, 10, -4 }, { 26932, 10, -4 }, { -2936, 10, -4 }, { -2618, 10, -4 }, { -995, 10, -3 }, { 16286, 10, -4 }, { -7929, 10, -4 }, { 3271, 10, -4 }, { -3122, 10, -4 }, { 325, 10, -3 }, { -3074, 10, -4 }, { 11085, 10, -4 }, { 4246, 10, -4 }, { -7714, 10, -4 }, { 16713, 10, -4 }, { 748, 10, -3 }, { 7044, 10, -4 }, { -13147, 10, -4 }, { -51, 10, -2 }, { 4317, 10, -4 }, { -19762, 10, -4 }, { 709, 10, -3 }, { -13102, 10, -4 }, { -2982, 10, -4 }, { 1728, 10, -3 }, { -5712, 10, -4 }, { -7757, 10, -4 }, { -19785, 10, -4 }, { -13608, 10, -4 }, { 8255, 10, -4 }, { 13888, 10, -4 }, { -9105, 10, -4 }, { 695, 10, -4 }, { -8762, 10, -4 }, { 13102, 10, -4 }, { 4593, 10, -4 }, { -13533, 10, -4 }, { -16291, 10, -4 }, { -18989, 10, -4 }, { 24981, 10, -4 }, { 15006, 10, -4 }, { -21093, 10, -4 }, { 1365, 10, -3 }, { -2922, 10, -3 }, { 15005, 10, -4 }, { -21221, 10, -4 }, { 27614, 10, -4 }, { -13606, 10, -4 }, { -7799, 10, -4 }, { -29193, 10, -4 }, { -24028, 10, -4 }, { 15132, 10, -4 }, { 21565, 10, -4 }, { -1954, 10, -3 }, { -15383, 10, -4 }, { 23502, 10, -4 }, { 8369, 10, -4 }, { -13287, 10, -4 }, { -23275, 10, -4 }, { -11924, 10, -4 }, { -19448, 10, -4 }, { -22835, 10, -4 }, { -17124, 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 "010EFA9F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1607229, 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 { 66006, 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 { "10006869 2 18127137381698617633", "10190108 129 18198369358131041539", "10190206 1 18337690663030560812", "102385 1 18122907525590178558", "10675989 125 18339364170656025044", "10930396 42 18054481846756811088", "11421498 54 18409726265981669707", "11578080 2 18115305558020008223", "12058002 1 17532683211273731262", "12788726 201 18334569140201603448", "133893 2 18189055283605704826", "13617811 41 18339360868052728844", "13911987 19 18118139171235635590", "14068700 675 17988646367234322345", "14400156 413 18335967698335047509", "14725015 67 18343013433138567104", "14955137 171 18196096770601705547", "15198563 99 18411425003052627645", "15219462 58 17983824871291733808", "15439362 3 17618781363325938500", "15664445 248 18339644550394872037", "20600515 1 17982994933027620720", "21641784 216 18411147934574672988", "22311459 1 18338515374119449447", "23558518 356 18048313349542136851", "24771750 20 17830743415241931565", "266924 87 18411700946121236710", "283562 15 18411989061301944720", "3178227 256 18122917679415495787", "3388396 114 18410867555062335014", "350125 39 17764314938053889721", "469060 322 18339658813928683969", "5081480 168 18119792854489573693", "5252454 2 17983879799639350464" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7436, 10, -1 }, { 1034, 10, -2 }, { 838, 10, -2 }, { 189, 10, -2 }, { 481, 10, -2 }, { 1065, 10, -2 }, { -33, 10, -2 }, { -669, 10, -2 }, { 471, 10, -2 }, { 229, 10, -2 }, { 103, 10, -2 }, { -58, 10, -2 }, { 56, 10, -2 }, { -12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1647771, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3945, 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, 60, 59, 31, 66, 50, 6, 40, 29, 14, 57, 15, 67, 52, 45, 11, 3, 43, 54, 32, 12, 38, 33, 20, 24, 16, 8, 10, 55, 42, 5, 7, 56, 64, 51, 53, 49, 37, 61, 28, 47, 36, 46, 13, 17, 23, 58, 21, 39, 48, 62, 63, 44, 4, 65, 9, 19, 34, 26, 25, 41, 2, 18, 27, 35, 22, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "57", "1 -0.57", "10 0.44", "11 0.03", "12 0.47", "13 0.12", "14 0.18", "15 0.63", "16 0.09", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.28", "38 0.28", "39 0.4", "4 -0.36", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.6", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.55", "7 -0.63", "8 0.03", "9 0.07" } }, { 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 { 8, 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 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 11 17 18 22 23 24 rings", "6 13 14 20 21 27 28 rings", "6 16 25 26 31 32 33 rings", "6 19 29 30 34 35 36 rings", "6 6 7 10 13 14 15 rings" } } }, count { heavy-atom 38, 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 8 } } }