PC-Compounds ::= { { id { id cid 56443899 }, 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 }, element { s, f, f, 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, 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, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 25, 25, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 24, 26, 30, 30, 11, 22, 30, 23, 11, 12, 38, 23, 24, 44, 21, 24, 11, 13, 14, 31, 17, 18, 32, 33, 34, 35, 36, 37, 19, 20, 23, 21, 22, 25, 19, 39, 20, 40, 41, 42, 26, 27, 28, 43, 45, 29, 46, 29, 47, 48, 49 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 17244, 10, -4 }, { 30639, 10, -4 }, { 5166, 10, -3 }, { -67416, 10, -4 }, { 45971, 10, -4 }, { 1783, 10, -4 }, { -6132, 10, -3 }, { 596, 10, -4 }, { 24761, 10, -4 }, { -84739, 10, -4 }, { -70215, 10, -4 }, { -47191, 10, -4 }, { -93462, 10, -4 }, { -90267, 10, -4 }, { -19343, 10, -4 }, { 49228, 10, -4 }, { -39773, 10, -4 }, { -40684, 10, -4 }, { -25849, 10, -4 }, { -26761, 10, -4 }, { 36128, 10, -4 }, { 53785, 10, -4 }, { -4825, 10, -4 }, { 14218, 10, -4 }, { 57443, 10, -4 }, { 34064, 10, -4 }, { 66557, 10, -4 }, { 70216, 10, -4 }, { 74774, 10, -4 }, { 42779, 10, -4 }, { -85037, 10, -4 }, { -89406, 10, -4 }, { -103664, 10, -4 }, { -93998, 10, -4 }, { -100584, 10, -4 }, { -84262, 10, -4 }, { -9011, 10, -3 }, { -65237, 10, -4 }, { -44721, 10, -4 }, { -45722, 10, -4 }, { -20268, 10, -4 }, { -22129, 10, -4 }, { 5408, 10, -3 }, { -5622, 10, -4 }, { 41304, 10, -4 }, { 70298, 10, -4 }, { 76611, 10, -4 }, { 84726, 10, -4 }, { 42417, 10, -4 } }, y { { -27314, 10, -4 }, { 28205, 10, -4 }, { 33757, 10, -4 }, { -6448, 10, -4 }, { 11877, 10, -4 }, { 9992, 10, -4 }, { 4658, 10, -4 }, { -9579, 10, -4 }, { -6806, 10, -4 }, { 2671, 10, -4 }, { -321, 10, -4 }, { 3824, 10, -4 }, { 4547, 10, -4 }, { -8566, 10, -4 }, { 2212, 10, -4 }, { -9069, 10, -4 }, { 9477, 10, -4 }, { -2636, 10, -4 }, { 8671, 10, -4 }, { -3442, 10, -4 }, { -13627, 10, -4 }, { 3515, 10, -4 }, { 136, 10, -3 }, { -13113, 10, -4 }, { -17408, 10, -4 }, { -24983, 10, -4 }, { 7762, 10, -4 }, { -13162, 10, -4 }, { -577, 10, -4 }, { 24526, 10, -4 }, { 12042, 10, -4 }, { 12436, 10, -4 }, { 7365, 10, -4 }, { -4627, 10, -4 }, { -6475, 10, -4 }, { -9746, 10, -4 }, { -18155, 10, -4 }, { 9475, 10, -4 }, { 14531, 10, -4 }, { -7171, 10, -4 }, { 13098, 10, -4 }, { -8227, 10, -4 }, { -27239, 10, -4 }, { -16394, 10, -4 }, { -31857, 10, -4 }, { 17495, 10, -4 }, { -19651, 10, -4 }, { 272, 10, -3 }, { 24508, 10, -4 } }, z { { 12493, 10, -4 }, { 9428, 10, -4 }, { 9019, 10, -4 }, { 14027, 10, -4 }, { 10227, 10, -4 }, { -11158, 10, -4 }, { -5714, 10, -4 }, { 1735, 10, -4 }, { -1334, 10, -4 }, { -81, 10, -4 }, { 3764, 10, -4 }, { -558, 10, -3 }, { 12313, 10, -4 }, { -8831, 10, -4 }, { -5299, 10, -4 }, { -1115, 10, -4 }, { -15953, 10, -4 }, { 4932, 10, -4 }, { -15813, 10, -4 }, { 5071, 10, -4 }, { 2544, 10, -4 }, { 281, 10, -3 }, { -5157, 10, -4 }, { 3346, 10, -4 }, { -87, 10, -2 }, { 10091, 10, -4 }, { -85, 10, -3 }, { -12361, 10, -4 }, { -8436, 10, -4 }, { 4581, 10, -4 }, { -5782, 10, -4 }, { 18739, 10, -4 }, { 9507, 10, -4 }, { 18279, 10, -4 }, { -11841, 10, -4 }, { -17915, 10, -4 }, { -3532, 10, -4 }, { -13777, 10, -4 }, { -24208, 10, -4 }, { 1335, 10, -3 }, { -24022, 10, -4 }, { 1365, 10, -3 }, { -11917, 10, -4 }, { 5981, 10, -4 }, { 14251, 10, -4 }, { 2201, 10, -4 }, { -18273, 10, -4 }, { -11272, 10, -4 }, { -6371, 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 "035D43FB00000001" }, { 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 { 873311, 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 { 45671, 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 { "10 15 17530965786769232794", "10165383 225 18040437703404941078", "10299344 5 17203608177326338743", "10391435 84 17385728015471925963", "11181472 205 17986395478359866417", "11315181 36 18408323260498673625", "12516196 113 18186802452877763349", "12522641 24 18343298193000550097", "12664476 115 18335419067364863836", "12730499 353 18333730191977590610", "12838862 33 17458335360754584467", "12857493 111 17167865266637856381", "13617811 41 17676492744023680828", "14040222 383 16805613598840043001", "14118638 360 17604426298147468423", "14251764 18 17967816020830390383", "14461889 52 17313107444919475795", "14537116 161 18343309163074764684", "150020 25 18333452041184013875", "15183329 4 12823298996080455719", "15419008 47 18186516596761072541", "15840311 113 18342739645515181685", "18335252 98 17676492713927227947", "18608769 82 18040720289749728002", "19309040 13 17840867692573149780", "20105231 36 18412832364929679935", "20554085 129 16877656872686885536", "21033648 29 18187922954480245848", "21049683 271 17967258593741247557", "21057603 130 16845569778848970766", "221357 26 18341894057513692412", "23559900 14 17894633664403172012", "24893992 56 18260266361122144898", "249057 3 17989205954370834446", "3004659 81 13686293596228492746", "34797466 226 18273496758183618830", "4093350 32 17917993866919316814", "4325135 7 17313109635279144783", "437795 51 18407478872899180818", "44317340 157 17988356070104323538", "4625314 4 18343019987232261119", "4760202 70 18125990810298854911", "5104073 3 17969212344605050193", "53794403 172 18115870888034261780", "59682541 35 17748830730489859937" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57414, 10, -2 }, { 2751, 10, -2 }, { 237, 10, -2 }, { 129, 10, -2 }, { 4311, 10, -2 }, { 6, 10, -1 }, { 1, 10, -1 }, { 94, 10, -2 }, { 37, 10, -2 }, { -517, 10, -2 }, { -103, 10, -2 }, { 35, 10, -2 }, { 14, 10, -2 }, { 162, 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 { 1220463, 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 { 3242, 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, 19, 34, 5, 9, 27, 8, 25, 30, 29, 4, 18, 32, 33, 13, 6, 21, 10, 28, 11, 23, 24, 16, 20, 22, 14, 35, 3, 26, 12, 31, 15, 17, 2, 7 } } } } }, 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 { "39", "1 -0.08", "10 0.06", "11 0.57", "12 0.12", "15 0.09", "16 0.05", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.17", "22 0.08", "23 0.54", "24 0.44", "25 -0.15", "26 -0.11", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.96", "38 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.36", "6 -0.57", "7 -0.55", "8 -0.49", "9 -0.57" } }, { 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 { 9, 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 { "9", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 10 13 14 hydrophobe", "5 1 9 21 24 26 rings", "6 12 15 17 18 19 20 rings", "6 16 22 25 27 28 29 rings" } } }, count { heavy-atom 30, 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 25 } } }