PC-Compounds ::= { { id { id cid 70515276 }, 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 { 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, 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, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 25, 26, 27, 28, 28, 28, 29, 29, 29, 31, 31, 31 }, aid2 { 25, 24, 27, 30, 55, 30, 32, 56, 32, 11, 14, 16, 15, 18, 20, 21, 22, 47, 12, 13, 33, 13, 34, 35, 36, 37, 17, 19, 21, 27, 38, 23, 39, 24, 26, 19, 25, 40, 22, 41, 42, 43, 44, 45, 46, 24, 30, 26, 48, 28, 29, 49, 50, 31, 51, 52, 32, 53, 54 }, order { single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 9, top 21, bottom 27, below 38, parity any, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -17545, 10, -4 }, { 32502, 10, -4 }, { -33303, 10, -4 }, { 55148, 10, -4 }, { 59444, 10, -4 }, { 16844, 10, -4 }, { 3232, 10, -4 }, { 18089, 10, -4 }, { -27792, 10, -4 }, { -54295, 10, -4 }, { 13677, 10, -4 }, { 17991, 10, -4 }, { 3686, 10, -4 }, { 8765, 10, -4 }, { -34483, 10, -4 }, { 31615, 10, -4 }, { 13478, 10, -4 }, { -13953, 10, -4 }, { -5114, 10, -4 }, { -32998, 10, -4 }, { -49738, 10, -4 }, { -4823, 10, -3 }, { 37121, 10, -4 }, { 2809, 10, -3 }, { -9103, 10, -4 }, { 4612, 10, -4 }, { -31027, 10, -4 }, { -24596, 10, -4 }, { -15906, 10, -4 }, { 51704, 10, -4 }, { -3551, 10, -4 }, { 5634, 10, -4 }, { 12985, 10, -4 }, { 23918, 10, -4 }, { 20259, 10, -4 }, { -3667, 10, -4 }, { 351, 10, -4 }, { -31498, 10, -4 }, { 37755, 10, -4 }, { -9257, 10, -4 }, { -29835, 10, -4 }, { -28946, 10, -4 }, { -54453, 10, -4 }, { -53363, 10, -4 }, { -51411, 10, -4 }, { -51845, 10, -4 }, { -64443, 10, -4 }, { 8195, 10, -4 }, { -18534, 10, -4 }, { -32694, 10, -4 }, { -21876, 10, -4 }, { -12724, 10, -4 }, { -6535, 10, -4 }, { 2248, 10, -4 }, { 64878, 10, -4 }, { 22697, 10, -4 } }, y { { -8137, 10, -4 }, { -6176, 10, -4 }, { 16763, 10, -4 }, { 144, 10, -4 }, { -12997, 10, -4 }, { 33969, 10, -4 }, { 50232, 10, -4 }, { -10821, 10, -4 }, { -11311, 10, -4 }, { -17176, 10, -4 }, { -12497, 10, -4 }, { -2932, 10, -4 }, { -3175, 10, -4 }, { -10168, 10, -4 }, { -2143, 10, -4 }, { -9871, 10, -4 }, { -8561, 10, -4 }, { -10382, 10, -4 }, { -11064, 10, -4 }, { -25078, 10, -4 }, { -3321, 10, -4 }, { -25122, 10, -4 }, { -8339, 10, -4 }, { -7568, 10, -4 }, { -8796, 10, -4 }, { -788, 10, -3 }, { 12079, 10, -4 }, { 20458, 10, -4 }, { 31862, 10, -4 }, { -7527, 10, -4 }, { 27153, 10, -4 }, { 38382, 10, -4 }, { -22975, 10, -4 }, { 5715, 10, -4 }, { -7009, 10, -4 }, { -7392, 10, -4 }, { 5567, 10, -4 }, { -4514, 10, -4 }, { -10546, 10, -4 }, { -12787, 10, -4 }, { -30474, 10, -4 }, { -30467, 10, -4 }, { 2559, 10, -4 }, { 925, 10, -4 }, { -21315, 10, -4 }, { -35437, 10, -4 }, { -1746, 10, -3 }, { -6638, 10, -4 }, { 13974, 10, -4 }, { 24523, 10, -4 }, { 38446, 10, -4 }, { 37987, 10, -4 }, { 21848, 10, -4 }, { 20359, 10, -4 }, { 93, 10, -3 }, { 41368, 10, -4 } }, z { { -29348, 10, -4 }, { -24262, 10, -4 }, { -8828, 10, -4 }, { -12661, 10, -4 }, { 5557, 10, -4 }, { -10074, 10, -4 }, { -1933, 10, -4 }, { 13591, 10, -4 }, { -3756, 10, -4 }, { 5496, 10, -4 }, { 27607, 10, -4 }, { 38336, 10, -4 }, { 33808, 10, -4 }, { 2846, 10, -4 }, { 5626, 10, -4 }, { 10951, 10, -4 }, { -10365, 10, -4 }, { -6003, 10, -4 }, { 4802, 10, -4 }, { -4193, 10, -4 }, { 4421, 10, -4 }, { -5177, 10, -4 }, { -1156, 10, -4 }, { -12921, 10, -4 }, { -18954, 10, -4 }, { -21182, 10, -4 }, { 2329, 10, -4 }, { 13194, 10, -4 }, { 7925, 10, -4 }, { -2101, 10, -4 }, { 269, 10, -4 }, { -3847, 10, -4 }, { 30369, 10, -4 }, { 35613, 10, -4 }, { 48111, 10, -4 }, { 40547, 10, -4 }, { 28387, 10, -4 }, { 15908, 10, -4 }, { 19881, 10, -4 }, { 14678, 10, -4 }, { 4832, 10, -4 }, { -1285, 10, -3 }, { 12392, 10, -4 }, { -5039, 10, -4 }, { -14965, 10, -4 }, { -4436, 10, -4 }, { 4551, 10, -4 }, { -31362, 10, -4 }, { 19567, 10, -4 }, { 19354, 10, -4 }, { 149, 10, -3 }, { 16456, 10, -4 }, { -8825, 10, -4 }, { 6608, 10, -4 }, { -13629, 10, -4 }, { -1276, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0433FA4C00000001" }, { 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 { 885663, 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 { 76271, 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 { "10165383 225 17122852131942271737", "11007060 377 16588035593816875790", "11421498 54 18113897113641846010", "11578080 2 17488155172919937280", "12107698 1 18411140263731095513", "12166972 35 17821733849032812588", "12236239 1 17894915126527103231", "12596602 18 18113339712675374678", "133893 2 17615084066002706029", "13583140 156 17773575175164832715", "14028597 1 17749378236310851064", "14787075 74 17895203207352964396", "20511986 3 17531802446910183525", "21033648 29 17346308268062038931", "23559900 14 18268421507627144235", "350125 39 15768632364855378007", "35225 105 17693624075223014320", "3524813 1 17561078055863213331", "469060 322 18270420320296086211", "5845 1 9071879757264759889", "6086070 43 18189030111081328343", "6287921 2 17128713989048312889" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60111, 10, -2 }, { 935, 10, -2 }, { 384, 10, -2 }, { 278, 10, -2 }, { 237, 10, -2 }, { 679, 10, -2 }, { 216, 10, -2 }, { -604, 10, -2 }, { -82, 10, -2 }, { -2, 10, 0 }, { -82, 10, -2 }, { 199, 10, -2 }, { -78, 10, -2 }, { -85, 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 { 1288074, 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 { 3313, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 27, 8, 3, 23, 35, 33, 28, 38, 15, 9, 39, 22, 17, 40, 32, 36, 31, 34, 29, 41, 20, 24, 12, 18, 4, 14, 7, 6, 30, 25, 37, 26, 13, 16, 11, 21, 10, 19, 5, 2 } } } } }, 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 -0.19", "10 -0.9", "11 0.07", "12 -0.2", "13 -0.2", "14 0.1", "15 0.43", "16 -0.05", "17 0.09", "18 0.1", "19 -0.15", "2 -0.57", "20 0.37", "21 0.27", "22 0.27", "23 0.03", "24 0.47", "25 0.19", "26 -0.15", "27 0.45", "28 0.06", "3 -0.57", "30 0.71", "31 0.06", "32 0.66", "33 0.1", "34 0.1", "35 0.1", "36 0.1", "37 0.1", "39 0.15", "4 -0.65", "40 0.15", "47 0.36", "48 0.15", "5 -0.57", "55 0.5", "56 0.5", "6 -0.65", "7 -0.57", "8 -0.37", "9 -0.84" } }, { 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 { 98, 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 { "15", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 9 cation", "3 4 5 30 anion", "3 6 7 32 anion", "6 14 17 18 19 25 26 rings", "6 8 14 16 17 23 24 rings", "6 9 10 15 20 21 22 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }