PC-Compounds ::= { { id { id cid 57399206 }, 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 }, element { f, f, f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21 }, aid2 { 22, 22, 22, 8, 10, 11, 35, 11, 8, 9, 24, 25, 11, 23, 12, 13, 14, 16, 18, 26, 19, 27, 15, 28, 17, 22, 20, 29, 20, 30, 21, 31, 21, 32, 33, 34 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 7, bottom 11, below 23, parity clockwise, 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, 30, 31, 32, 33, 34, 35 }, conformers { { x { { -402, 10, -2 }, { -47285, 10, -4 }, { -33864, 10, -4 }, { 1032, 10, -3 }, { 42511, 10, -4 }, { 30215, 10, -4 }, { 27467, 10, -4 }, { 21643, 10, -4 }, { 19821, 10, -4 }, { -1585, 10, -4 }, { 31645, 10, -4 }, { 23362, 10, -4 }, { 9127, 10, -4 }, { -12462, 10, -4 }, { -24586, 10, -4 }, { -283, 10, -3 }, { -25831, 10, -4 }, { 1621, 10, -3 }, { 1976, 10, -4 }, { -14954, 10, -4 }, { 5516, 10, -4 }, { -36218, 10, -4 }, { 19074, 10, -4 }, { 27676, 10, -4 }, { 37943, 10, -4 }, { 31658, 10, -4 }, { 6386, 10, -4 }, { -11608, 10, -4 }, { 552, 10, -3 }, { -35186, 10, -4 }, { 18963, 10, -4 }, { -6331, 10, -4 }, { -15927, 10, -4 }, { -51, 10, -4 }, { 4892, 10, -3 } }, y { { 436, 10, -4 }, { 1333, 10, -4 }, { -14594, 10, -4 }, { 12679, 10, -4 }, { 18192, 10, -4 }, { 30454, 10, -4 }, { -4033, 10, -4 }, { 8997, 10, -4 }, { -16103, 10, -4 }, { 1397, 10, -3 }, { 20352, 10, -4 }, { -22822, 10, -4 }, { -20671, 10, -4 }, { 5996, 10, -4 }, { 7314, 10, -4 }, { 23263, 10, -4 }, { 16609, 10, -4 }, { -34111, 10, -4 }, { -3196, 10, -3 }, { 24583, 10, -4 }, { -3868, 10, -3 }, { -1205, 10, -4 }, { 7732, 10, -4 }, { -3548, 10, -4 }, { -5263, 10, -4 }, { -19347, 10, -4 }, { -15645, 10, -4 }, { -1074, 10, -4 }, { 29616, 10, -4 }, { 17797, 10, -4 }, { -39341, 10, -4 }, { -35534, 10, -4 }, { 31836, 10, -4 }, { -47472, 10, -4 }, { 25601, 10, -4 } }, z { { -15738, 10, -4 }, { 4799, 10, -4 }, { -1444, 10, -4 }, { -8847, 10, -4 }, { 5955, 10, -4 }, { -8662, 10, -4 }, { -6781, 10, -4 }, { -1066, 10, -4 }, { -2504, 10, -4 }, { -2188, 10, -4 }, { -1902, 10, -4 }, { 9195, 10, -4 }, { -10206, 10, -4 }, { -5742, 10, -4 }, { 1029, 10, -4 }, { 8138, 10, -4 }, { 11357, 10, -4 }, { 13192, 10, -4 }, { -621, 10, -3 }, { 14911, 10, -4 }, { 5489, 10, -4 }, { -2775, 10, -4 }, { 9545, 10, -4 }, { -17755, 10, -4 }, { -3742, 10, -4 }, { 15297, 10, -4 }, { -1944, 10, -3 }, { -13937, 10, -4 }, { 1096, 10, -3 }, { 16753, 10, -4 }, { 22304, 10, -4 }, { -12226, 10, -4 }, { 22936, 10, -4 }, { 8597, 10, -4 }, { 5448, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BD7A600000001" }, { 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 { 537383, 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 { 30513, 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 { "10090160 65 18410289259043201413", "108634 29 17980491375205831230", "1100329 8 18123464140767655112", "11370993 70 18262511602008845149", "11578080 2 17461727194595137100", "12156800 1 17548946276606943634", "12553582 1 17833558890104298990", "128993 33 9725333755526846667", "13032168 30 18059019521973900513", "13052359 8 18047749596730154080", "13083527 12 18192129534800391858", "13140716 1 18411707564544371202", "14178342 30 18053939550799767344", "14787075 74 18054788661270076925", "14844126 61 16386478309805798386", "14866123 147 18264192764832788938", "17138139 8 17625516249517775887", "20442098 301 17839184008845684195", "20645477 70 18409444757156657373", "21421861 104 18269006284403559929", "21731516 1 17757282474192814339", "22445834 79 18124329198166685153", "2255824 54 18337123258795438116", "23419403 2 13988265603630566376", "23559900 14 18267857281472272281", "238 59 18336283257465220042", "257057 1 17686330972020628430", "3052486 1 17908400791360383930", "33824 294 18409167718522551575", "34934 24 17989488541617538917", "352729 6 18052832626169415900", "3797600 57 17846213345542936290", "5486654 2 18268997668514995700", "6287921 2 18057598772615422074", "6438718 38 17481725451563131022", "6992083 37 17404871345290882753", "7097593 13 17837221380505903200", "81228 2 17761219113021430152", "90316 7 17184753493918556851" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41332, 10, -2 }, { 65, 10, -1 }, { 464, 10, -2 }, { 121, 10, -2 }, { 533, 10, -2 }, { 152, 10, -2 }, { 13, 10, -2 }, { -55, 10, -2 }, { 7, 10, -2 }, { -424, 10, -2 }, { 76, 10, -2 }, { 2, 10, -1 }, { 9, 10, -2 }, { -147, 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 { 884154, 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 { 229, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 6, 67, 24, 57, 35, 61, 64, 19, 63, 27, 46, 28, 42, 62, 26, 12, 47, 48, 53, 52, 31, 54, 21, 22, 18, 9, 4, 66, 14, 2, 51, 45, 38, 13, 59, 23, 36, 33, 49, 56, 41, 29, 25, 37, 8, 34, 15, 30, 32, 40, 39, 43, 20, 55, 60, 44, 50, 11, 3, 7, 5, 58, 16, 10, 65 } } } } }, 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 { "32", "1 -0.34", "10 0.08", "11 0.66", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 1.16", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.5", "4 -0.36", "5 -0.65", "6 -0.57", "7 0.14", "8 0.34", "9 -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 { "6", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 5 6 11 anion", "6 10 14 15 16 17 20 rings", "6 9 12 13 18 19 21 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }