PC-Compounds ::= { { id { id cid 56085118 }, 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 }, element { s, f, f, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 8, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 8, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30 }, aid2 { 6, 7, 22, 28, 29, 31, 17, 18, 12, 12, 13, 14, 17, 15, 16, 18, 24, 15, 32, 33, 16, 34, 35, 36, 37, 38, 39, 19, 20, 21, 23, 26, 27, 22, 40, 25, 24, 41, 25, 42, 29, 43, 30, 44, 45, 46, 47, 31, 31, 48 }, order { double, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 41206, 10, -4 }, { -53437, 10, -4 }, { -60854, 10, -4 }, { 22504, 10, -4 }, { -45018, 10, -4 }, { 5391, 10, -3 }, { 39374, 10, -4 }, { 43039, 10, -4 }, { 5341, 10, -3 }, { 3493, 10, -4 }, { -23403, 10, -4 }, { 45802, 10, -4 }, { -2917, 10, -4 }, { -5715, 10, -4 }, { -14205, 10, -4 }, { -16979, 10, -4 }, { 17167, 10, -4 }, { -37319, 10, -4 }, { 26106, 10, -4 }, { -43504, 10, -4 }, { 2904, 10, -3 }, { 37527, 10, -4 }, { 3166, 10, -3 }, { 40146, 10, -4 }, { 43078, 10, -4 }, { -45597, 10, -4 }, { -47275, 10, -4 }, { 28593, 10, -4 }, { -5146, 10, -3 }, { -53141, 10, -4 }, { -55232, 10, -4 }, { -6897, 10, -4 }, { 4214, 10, -4 }, { -455, 10, -4 }, { -974, 10, -3 }, { -19369, 10, -4 }, { -10122, 10, -4 }, { -13007, 10, -4 }, { -24283, 10, -4 }, { 24588, 10, -4 }, { 29212, 10, -4 }, { 49616, 10, -4 }, { -42682, 10, -4 }, { -45682, 10, -4 }, { 30307, 10, -4 }, { 18823, 10, -4 }, { 29294, 10, -4 }, { -56075, 10, -4 } }, y { { 18774, 10, -4 }, { 16728, 10, -4 }, { 33787, 10, -4 }, { -33342, 10, -4 }, { -24924, 10, -4 }, { 25394, 10, -4 }, { 11332, 10, -4 }, { -3588, 10, -4 }, { 14089, 10, -4 }, { -20946, 10, -4 }, { -16031, 10, -4 }, { 4232, 10, -4 }, { -8422, 10, -4 }, { -32221, 10, -4 }, { -4696, 10, -4 }, { -2864, 10, -3 }, { -22838, 10, -4 }, { -15462, 10, -4 }, { -11377, 10, -4 }, { -2541, 10, -4 }, { -2818, 10, -4 }, { 8076, 10, -4 }, { -9043, 10, -4 }, { 1853, 10, -4 }, { 10412, 10, -4 }, { 1021, 10, -4 }, { 6168, 10, -4 }, { 31291, 10, -4 }, { 13293, 10, -4 }, { 18438, 10, -4 }, { 22, 10, -1 }, { -10115, 10, -4 }, { -18, 10, -3 }, { -41152, 10, -4 }, { -34415, 10, -4 }, { 4189, 10, -4 }, { -2284, 10, -4 }, { -27224, 10, -4 }, { -36779, 10, -4 }, { -4697, 10, -4 }, { -15862, 10, -4 }, { 18982, 10, -4 }, { -5681, 10, -4 }, { 3494, 10, -4 }, { 38337, 10, -4 }, { 26558, 10, -4 }, { 36458, 10, -4 }, { 25222, 10, -4 } }, z { { -2191, 10, -3 }, { 26316, 10, -4 }, { 628, 10, -3 }, { -5554, 10, -4 }, { -7736, 10, -4 }, { -19268, 10, -4 }, { -34291, 10, -4 }, { 36805, 10, -4 }, { 28939, 10, -4 }, { 22, 10, -4 }, { -7255, 10, -4 }, { 2739, 10, -3 }, { 4233, 10, -4 }, { -1436, 10, -4 }, { -5354, 10, -4 }, { -11075, 10, -4 }, { -2026, 10, -4 }, { -6151, 10, -4 }, { 38, 10, -4 }, { -2902, 10, -4 }, { -10579, 10, -4 }, { -8614, 10, -4 }, { 12619, 10, -4 }, { 14584, 10, -4 }, { 3968, 10, -4 }, { 10421, 10, -4 }, { -13124, 10, -4 }, { -21141, 10, -4 }, { 13522, 10, -4 }, { -10023, 10, -4 }, { 3299, 10, -4 }, { 14312, 10, -4 }, { 4867, 10, -4 }, { -4949, 10, -4 }, { 8525, 10, -4 }, { -1669, 10, -4 }, { -15243, 10, -4 }, { -21199, 10, -4 }, { -11492, 10, -4 }, { -20317, 10, -4 }, { 20734, 10, -4 }, { 5371, 10, -4 }, { 18465, 10, -4 }, { -23538, 10, -4 }, { -29307, 10, -4 }, { -22299, 10, -4 }, { -11551, 10, -4 }, { -17979, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0357CA7E00000001" }, { 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 { 808835, 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 { 50849, 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 { "100830 2 18261971741810832837", "11070050 100 15792025527472174556", "11135609 201 18191321569789470553", "11720765 8 17129877023881298062", "11796584 16 7925645409374451055", "1200032 147 17896057541136710532", "12403259 118 18188198884037381831", "12422481 6 17969206872204512484", "12559416 39 11242540019731886481", "12633257 1 17604136108402877066", "12788726 201 17467066784344220122", "12977781 61 11093924255627210382", "13782708 43 13334999587856319832", "14251740 57 11963687585649376411", "14251764 75 17825688886737213452", "14347329 18 18340215192782407034", "14347332 77 10015578377594406869", "14790565 3 18336559299355878093", "14848178 5 10159417549032496165", "14848178 96 18272084947042051171", "14950920 106 16443063885491853481", "15163728 17 18201175281835352295", "15238133 3 18411414042764669784", "15297060 5 18129121003306058356", "15513586 35 17824834570903365725", "16992828 155 15326411193377413856", "19246450 95 17389907146940575808", "19304671 126 16630528414519619785", "20691028 202 18198909102930368329", "21033650 10 18057894730190245390", "21585481 104 14620232972108139873", "21599406 157 14692561135667894405", "21796203 349 16516503544787959672", "21968339 14 15338828781912533778", "22122407 14 17241025649046484821", "22149856 69 18341621425927970115", "23559900 14 18271527494425742694", "249057 25 18115292496818660575", "34797466 226 16272200908343743103", "38570 142 17314525901546458342", "44062 13 8646495137393147763", "44280116 191 15044738867356386097", "5104073 3 17240204348162336177", "5223283 242 15768400208987536025", "57634706 229 16085339062223579548", "6034566 193 18262817275094844381", "613672 6 11819263507947764203", "6371009 1 18193255589669000903", "7064713 232 18411408527398940406", "7970288 3 10665770158610108936", "960060 61 13183019626817678458", "9849439 229 18412539933643779875" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57711, 10, -2 }, { 1549, 10, -2 }, { 379, 10, -2 }, { 278, 10, -2 }, { 1063, 10, -2 }, { 4, 10, -2 }, { 192, 10, -2 }, { -1258, 10, -2 }, { 486, 10, -2 }, { 82, 10, -2 }, { -188, 10, -2 }, { -439, 10, -2 }, { -135, 10, -2 }, { -398, 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 { 1229118, 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 { 3243, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 48, 90, 109, 47, 84, 40, 100, 83, 82, 44, 51, 101, 61, 70, 46, 105, 87, 43, 91, 104, 29, 28, 81, 88, 79, 111, 12, 52, 4, 102, 80, 69, 37, 65, 107, 94, 53, 36, 2, 57, 20, 30, 31, 15, 56, 49, 95, 89, 85, 93, 35, 22, 42, 24, 58, 73, 45, 62, 97, 26, 103, 5, 19, 17, 110, 50, 60, 9, 55, 75, 98, 59, 67, 86, 74, 34, 54, 96, 106, 71, 92, 8, 21, 7, 41, 99, 78, 38, 11, 16, 66, 77, 6, 63, 25, 39, 108, 14, 64, 27, 33, 18, 13, 76, 10, 68, 72, 3, 32 } } } } }, 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 { "37", "1 1.2", "10 -0.66", "11 -0.66", "12 0.91", "13 0.3", "14 0.3", "15 0.3", "16 0.3", "17 0.54", "18 0.54", "19 0.09", "2 -0.19", "20 0.09", "21 -0.15", "22 -0.01", "23 -0.15", "24 0.13", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.11", "29 0.19", "3 -0.19", "30 -0.15", "31 0.19", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "5 -0.57", "6 -0.65", "7 -0.65", "8 -0.52", "9 -0.52" } }, { 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 { 72, 10, -1 } }, { 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 { "10", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 8 anion", "1 9 acceptor", "6 10 11 13 14 15 16 rings", "6 19 21 22 23 24 25 rings", "6 20 26 27 29 30 31 rings" } } }, count { heavy-atom 31, 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 1 } } }