PC-Compounds ::= { { id { id cid 60167908 }, 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 }, element { n, n, 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, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32 }, aid2 { 14, 17, 44, 10, 14, 10, 18, 15, 27, 47, 18, 27, 30, 32, 8, 11, 12, 33, 9, 13, 10, 16, 34, 35, 36, 37, 38, 39, 20, 40, 15, 18, 21, 41, 19, 42, 43, 22, 23, 21, 45, 46, 25, 48, 26, 49, 25, 26, 28, 50, 51, 52, 29, 30, 31, 53, 54, 32, 55, 56 }, order { single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single } }, 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 }, conformers { { x { { 10387, 10, -4 }, { 19418, 10, -4 }, { 3671, 10, -3 }, { 30058, 10, -4 }, { 43667, 10, -4 }, { -68473, 10, -4 }, { 10301, 10, -4 }, { 19661, 10, -4 }, { 28094, 10, -4 }, { 28084, 10, -4 }, { 1343, 10, -3 }, { -4447, 10, -4 }, { 19847, 10, -4 }, { 19093, 10, -4 }, { 2759, 10, -3 }, { 36713, 10, -4 }, { 1415, 10, -4 }, { 36161, 10, -4 }, { -11019, 10, -4 }, { 28468, 10, -4 }, { 369, 10, -2 }, { -14571, 10, -4 }, { -19004, 10, -4 }, { -34089, 10, -4 }, { -26105, 10, -4 }, { -30538, 10, -4 }, { 39755, 10, -4 }, { -46057, 10, -4 }, { -46929, 10, -4 }, { -57008, 10, -4 }, { -5856, 10, -3 }, { -68951, 10, -4 }, { 11137, 10, -4 }, { 23835, 10, -4 }, { 6983, 10, -4 }, { 11862, 10, -4 }, { -11075, 10, -4 }, { -6679, 10, -4 }, { -6922, 10, -4 }, { 13376, 10, -4 }, { 43351, 10, -4 }, { 6357, 10, -4 }, { -1534, 10, -4 }, { 10415, 10, -4 }, { 28613, 10, -4 }, { 43609, 10, -4 }, { 25571, 10, -4 }, { -8463, 10, -4 }, { -16357, 10, -4 }, { -28632, 10, -4 }, { -36318, 10, -4 }, { 43494, 10, -4 }, { -38702, 10, -4 }, { -57321, 10, -4 }, { -59444, 10, -4 }, { -7823, 10, -3 } }, y { { -27286, 10, -4 }, { -5519, 10, -4 }, { -1823, 10, -4 }, { -36018, 10, -4 }, { -22044, 10, -4 }, { -4058, 10, -4 }, { 20287, 10, -4 }, { 24971, 10, -4 }, { 1611, 10, -3 }, { 2036, 10, -4 }, { 26576, 10, -4 }, { 2273, 10, -3 }, { 38546, 10, -4 }, { -18782, 10, -4 }, { -23651, 10, -4 }, { 20825, 10, -4 }, { -22645, 10, -4 }, { -15148, 10, -4 }, { -16872, 10, -4 }, { 43262, 10, -4 }, { 34401, 10, -4 }, { -3626, 10, -4 }, { -24762, 10, -4 }, { -6159, 10, -4 }, { 1729, 10, -4 }, { -19405, 10, -4 }, { -34549, 10, -4 }, { -602, 10, -4 }, { 12937, 10, -4 }, { -8604, 10, -4 }, { 17989, 10, -4 }, { 9155, 10, -4 }, { 9475, 10, -4 }, { 24677, 10, -4 }, { 22284, 10, -4 }, { 37415, 10, -4 }, { 17886, 10, -4 }, { 18674, 10, -4 }, { 33399, 10, -4 }, { 45654, 10, -4 }, { 14057, 10, -4 }, { -15489, 10, -4 }, { -31098, 10, -4 }, { -37135, 10, -4 }, { 53832, 10, -4 }, { 38074, 10, -4 }, { -44684, 10, -4 }, { 2622, 10, -4 }, { -35095, 10, -4 }, { 12003, 10, -4 }, { -25827, 10, -4 }, { -42955, 10, -4 }, { 19838, 10, -4 }, { -1921, 10, -3 }, { 28495, 10, -4 }, { 12592, 10, -4 } }, z { { 12651, 10, -4 }, { 8242, 10, -4 }, { -8565, 10, -4 }, { -934, 10, -3 }, { -20129, 10, -4 }, { -912, 10, -3 }, { -13193, 10, -4 }, { -2515, 10, -4 }, { 4188, 10, -4 }, { 1082, 10, -4 }, { -26887, 10, -4 }, { -9531, 10, -4 }, { 683, 10, -4 }, { 5642, 10, -4 }, { -4094, 10, -4 }, { 1409, 10, -3 }, { 22822, 10, -4 }, { -10952, 10, -4 }, { 16649, 10, -4 }, { 10585, 10, -4 }, { 17287, 10, -4 }, { 19203, 10, -4 }, { 8367, 10, -4 }, { 5191, 10, -4 }, { 13474, 10, -4 }, { 2639, 10, -4 }, { -18904, 10, -4 }, { -75, 10, -3 }, { -3793, 10, -4 }, { -3584, 10, -4 }, { -9496, 10, -4 }, { -1194, 10, -3 }, { -14702, 10, -4 }, { -2975, 10, -3 }, { -34636, 10, -4 }, { -2691, 10, -3 }, { -16783, 10, -4 }, { 37, 10, -3 }, { -9389, 10, -4 }, { -438, 10, -3 }, { 19419, 10, -4 }, { 29507, 10, -4 }, { 29163, 10, -4 }, { 10251, 10, -4 }, { 13078, 10, -4 }, { 24997, 10, -4 }, { -6683, 10, -4 }, { 25665, 10, -4 }, { 6285, 10, -4 }, { 15949, 10, -4 }, { -395, 10, -3 }, { -24575, 10, -4 }, { -2146, 10, -4 }, { -1295, 10, -4 }, { -12014, 10, -4 }, { -16392, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "039616E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 973549, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 61142, 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 { "11370993 70 18122058968632586912", "11720765 8 18271241600175019298", "11966995 178 18262230012271141893", "12166972 35 17989206997868363727", "12633257 1 16806713174164781861", "12788726 201 17904504917354115170", "13402501 40 18187079563862057708", "13533116 47 18343304773470605253", "13726171 33 16227204506893889045", "14068700 675 17773878584269823491", "14347329 18 16878235160163822495", "15210252 30 17241061924160996774", "16988056 13 18411983546622102060", "17093844 170 18260264170393482904", "20587220 17 18200014232138036549", "20715895 44 18262505000992446609", "20775438 99 18268693061071503343", "21304303 282 16982065595524049062", "21860390 5 18410015442056353382", "21968339 14 18059849601850589552", "21987440 362 17753624730158199140", "23559900 14 18342177760840185323", "238918 7 18263910193980014912", "3388396 114 17846508070447121256", "34797466 226 18342450457621070051", "354706 35 17610902674975096669", "376196 1 18122053471364176344", "4066623 53 18117275853134745438", "4366758 6 17773581914484888200", "437815 12 18199475359258962958", "4403749 210 17693646431108792728", "44317340 157 18341898507020702883", "5081480 168 18195838243339682803", "508180 173 18190749622159334097", "508706 21 17821730585089931627", "513532 50 18408316683600957746", "53794403 172 17823147885579804469", "550186 83 16443059499924413757", "6004065 56 18343018883241159898", "77296 10 18343018939318211599" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62866, 10, -2 }, { 1255, 10, -2 }, { 526, 10, -2 }, { 208, 10, -2 }, { 2431, 10, -2 }, { 142, 10, -2 }, { 2, 10, -1 }, { 183, 10, -2 }, { 497, 10, -2 }, { -792, 10, -2 }, { 26, 10, -2 }, { -14, 10, -1 }, { -16, 10, -2 }, { 389, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1399343, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3315, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 45, 134, 80, 91, 69, 108, 39, 61, 43, 34, 117, 81, 109, 145, 135, 131, 19, 59, 113, 168, 116, 139, 141, 70, 179, 146, 51, 88, 65, 82, 104, 142, 46, 87, 78, 54, 44, 92, 171, 137, 136, 169, 42, 66, 29, 48, 107, 123, 153, 83, 71, 94, 110, 10, 127, 63, 74, 100, 160, 129, 18, 140, 40, 62, 68, 151, 93, 103, 35, 115, 147, 55, 77, 67, 49, 60, 24, 14, 166, 163, 72, 52, 9, 148, 126, 96, 150, 178, 130, 31, 174, 124, 11, 56, 76, 143, 149, 58, 27, 170, 84, 99, 30, 22, 155, 162, 73, 79, 156, 125, 119, 47, 95, 161, 173, 132, 17, 181, 118, 105, 172, 120, 98, 37, 53, 64, 85, 128, 138, 26, 97, 2, 180, 167, 157, 133, 176, 41, 177, 114, 50, 20, 112, 3, 28, 57, 5, 158, 75, 102, 144, 36, 33, 8, 165, 7, 101, 16, 13, 90, 6, 32, 175, 111, 23, 152, 38, 106, 122, 4, 159, 121, 164, 89, 154, 86, 12, 25, 15, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "42", "1 -0.87", "10 0.62", "13 -0.15", "14 0.41", "15 -0.15", "16 -0.15", "17 0.51", "18 0.48", "19 -0.14", "2 -0.62", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "25 -0.15", "26 -0.15", "27 0.04", "29 -0.15", "3 -0.57", "30 0.16", "31 -0.15", "32 0.16", "4 0.03", "40 0.15", "41 0.15", "44 0.4", "45 0.15", "46 0.15", "47 0.27", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.62", "7 0.14", "8 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 1 donor", "1 4 donor", "1 6 acceptor", "3 1 2 14 cation", "3 2 3 10 cation", "3 4 5 27 cation", "3 7 11 12 hydrophobe", "5 4 5 15 18 27 rings", "6 19 22 23 24 25 26 rings", "6 2 3 10 14 15 18 rings", "6 6 28 29 30 31 32 rings", "6 8 9 13 16 20 21 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }