PC-Compounds ::= { { id { id cid 70501679 }, 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, 57, 58 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 20, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 19, 21, 19, 5, 6, 9, 25, 7, 8, 10, 26, 7, 27, 28, 8, 29, 30, 31, 32, 33, 34, 11, 35, 36, 12, 13, 14, 37, 38, 15, 39, 16, 40, 41, 42, 43, 17, 44, 17, 45, 18, 19, 46, 47, 21, 22, 48, 49, 50, 51, 23, 52, 53, 24, 54, 55, 56, 57, 58 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 57, 58 }, conformers { { x { { 46644, 10, -4 }, { 29796, 10, -4 }, { -58699, 10, -4 }, { -31502, 10, -4 }, { -49538, 10, -4 }, { -55426, 10, -4 }, { -34772, 10, -4 }, { -40674, 10, -4 }, { -73378, 10, -4 }, { -16825, 10, -4 }, { -82437, 10, -4 }, { -11336, 10, -4 }, { -8823, 10, -4 }, { -97023, 10, -4 }, { 2154, 10, -4 }, { 4667, 10, -4 }, { 10154, 10, -4 }, { 24584, 10, -4 }, { 33637, 10, -4 }, { 70232, 10, -4 }, { 5637, 10, -3 }, { 81154, 10, -4 }, { 95061, 10, -4 }, { 105979, 10, -4 }, { -56786, 10, -4 }, { -33687, 10, -4 }, { -51531, 10, -4 }, { -51676, 10, -4 }, { -57866, 10, -4 }, { -61484, 10, -4 }, { -28613, 10, -4 }, { -3237, 10, -3 }, { -38677, 10, -4 }, { -38669, 10, -4 }, { -7482, 10, -3 }, { -76339, 10, -4 }, { -81424, 10, -4 }, { -79596, 10, -4 }, { -17377, 10, -4 }, { -12945, 10, -4 }, { -100321, 10, -4 }, { -103373, 10, -4 }, { -98587, 10, -4 }, { 6317, 10, -4 }, { 108, 10, -2 }, { 26038, 10, -4 }, { 27835, 10, -4 }, { 70717, 10, -4 }, { 71843, 10, -4 }, { 55639, 10, -4 }, { 5439, 10, -3 }, { 80437, 10, -4 }, { 79629, 10, -4 }, { 95928, 10, -4 }, { 96566, 10, -4 }, { 105593, 10, -4 }, { 104952, 10, -4 }, { 115837, 10, -4 } }, y { { -548, 10, -3 }, { 8857, 10, -4 }, { 64, 10, -2 }, { -3167, 10, -4 }, { 14506, 10, -4 }, { -8569, 10, -4 }, { 11838, 10, -4 }, { -11292, 10, -4 }, { 8894, 10, -4 }, { -5901, 10, -4 }, { 5549, 10, -4 }, { -2737, 10, -4 }, { -11572, 10, -4 }, { 8277, 10, -4 }, { -5246, 10, -4 }, { -14081, 10, -4 }, { -10918, 10, -4 }, { -13572, 10, -4 }, { -1952, 10, -4 }, { -901, 10, -4 }, { 4592, 10, -4 }, { 9311, 10, -4 }, { 3572, 10, -4 }, { 13594, 10, -4 }, { 9821, 10, -4 }, { -6384, 10, -4 }, { 25225, 10, -4 }, { 12019, 10, -4 }, { -12421, 10, -4 }, { -14243, 10, -4 }, { 17415, 10, -4 }, { 15825, 10, -4 }, { -8898, 10, -4 }, { -22014, 10, -4 }, { 19482, 10, -4 }, { 315, 10, -3 }, { -4987, 10, -4 }, { 11522, 10, -4 }, { 1692, 10, -4 }, { -14086, 10, -4 }, { 2218, 10, -4 }, { 5835, 10, -4 }, { 18824, 10, -4 }, { -2713, 10, -4 }, { -18479, 10, -4 }, { -15885, 10, -4 }, { -22358, 10, -4 }, { -3912, 10, -4 }, { -10068, 10, -4 }, { 7298, 10, -4 }, { 13454, 10, -4 }, { 1237, 10, -3 }, { 18303, 10, -4 }, { 72, 10, -3 }, { -5511, 10, -4 }, { 1639, 10, -3 }, { 22692, 10, -4 }, { 9288, 10, -4 } }, z { { 2888, 10, -4 }, { -3641, 10, -4 }, { 953, 10, -4 }, { -6213, 10, -4 }, { -831, 10, -3 }, { 156, 10, -4 }, { -5404, 10, -4 }, { 3081, 10, -4 }, { -2459, 10, -4 }, { -3476, 10, -4 }, { 9341, 10, -4 }, { 8951, 10, -4 }, { -13395, 10, -4 }, { 6034, 10, -4 }, { 1146, 10, -3 }, { -10886, 10, -4 }, { 1541, 10, -4 }, { 4211, 10, -4 }, { 615, 10, -4 }, { 298, 10, -3 }, { -79, 10, -4 }, { -117, 10, -4 }, { 258, 10, -3 }, { -812, 10, -4 }, { 11219, 10, -4 }, { -16499, 10, -4 }, { -7123, 10, -4 }, { -18784, 10, -4 }, { -9828, 10, -4 }, { 7303, 10, -4 }, { -1257, 10, -3 }, { 4531, 10, -4 }, { 13601, 10, -4 }, { 1894, 10, -4 }, { -4968, 10, -4 }, { -11323, 10, -4 }, { 12144, 10, -4 }, { 18084, 10, -4 }, { 1682, 10, -3 }, { -2313, 10, -3 }, { -2466, 10, -4 }, { 14608, 10, -4 }, { 3555, 10, -4 }, { 21175, 10, -4 }, { -18706, 10, -4 }, { 14834, 10, -4 }, { -1496, 10, -4 }, { 13519, 10, -4 }, { -2832, 10, -4 }, { -10677, 10, -4 }, { 6063, 10, -4 }, { -10627, 10, -4 }, { 5974, 10, -4 }, { 13129, 10, -4 }, { -3372, 10, -4 }, { -11389, 10, -4 }, { 5189, 10, -4 }, { 1205, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0433C52F00000001" }, { 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 { 327642, 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 { 25372, 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 18186801366198380835", "10165383 225 17989487412130447063", "106641 1 16298107587810104537", "10670039 82 16989128629928259136", "10883706 142 18113618984586959730", "11315181 36 18202003231407605795", "11638347 137 15430033236823451024", "12498461 61 12757152406655529705", "12643181 29 9655568622127461845", "12664476 115 18411414012104325993", "13540713 5 15911381744577777066", "14150022 121 16515677798159310949", "14251764 18 17458058275381740610", "14251764 46 17060339626009416720", "14344974 52 17060329768869562001", "14428016 86 18413671292859997270", "14849402 71 17676775383058036356", "15183329 4 13110964214834068847", "15247644 1 12179844996276617232", "15510794 2 18272656748733594422", "155225 1 18343865510909201121", "15690457 1 10953458535774757336", "15706992 2 18409175410782695896", "18006028 8 11386368136081500719", "20505436 4 18412255143470132462", "20735858 18 15430036547905755715", "21095086 128 11097848589474152400", "21150785 3 14620793791461589819", "21360443 120 14549023169157321837", "21360443 89 17313392283921202851", "22224240 67 16153709816698167563", "23399689 5 18201723950548085064", "23576562 1 17059192900086224349", "249057 3 17060335267319244336", "335352 9 16845288345787606523", "33684 2 10159699092375333136", "4325135 7 18334013883172827917", "5758199 1 17603864503582597546", "57828716 8 12396300391759960433", "59521270 166 12031797942282486369", "59521660 218 16988291876021143374", "59682541 35 16443068304796936257", "636775 8 14189283903627444685", "9953998 17 17240483628046852659" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48217, 10, -2 }, { 3215, 10, -2 }, { 141, 10, -2 }, { 97, 10, -2 }, { 405, 10, -1 }, { 2, 10, -2 }, { 5, 10, -2 }, { -1838, 10, -2 }, { -465, 10, -2 }, { -19, 10, -2 }, { 2, 10, -1 }, { -71, 10, -2 }, { 12, 10, -2 }, { -14, 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 { 966981, 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 { 2824, 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, 74, 61, 105, 95, 18, 55, 51, 107, 81, 83, 88, 41, 91, 93, 73, 52, 59, 56, 71, 31, 99, 72, 101, 30, 69, 75, 32, 67, 104, 25, 102, 60, 109, 100, 38, 36, 96, 45, 94, 58, 22, 6, 47, 62, 53, 15, 57, 63, 90, 84, 11, 39, 24, 8, 86, 87, 103, 50, 20, 89, 4, 14, 23, 44, 66, 106, 40, 68, 85, 78, 76, 77, 27, 48, 82, 43, 5, 16, 28, 9, 33, 46, 70, 97, 42, 35, 13, 65, 108, 10, 37, 49, 54, 29, 19, 21, 17, 80, 98, 92, 7, 26, 12, 34, 3, 79, 64, 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 { "16", "1 -0.43", "10 -0.14", "12 -0.15", "13 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.2", "19 0.66", "2 -0.57", "21 0.28", "39 0.15", "4 0.14", "40 0.15", "44 0.15", "45 0.15" } }, { 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 { 112, 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 { "5", "1 14 hydrophobe", "1 2 acceptor", "1 24 hydrophobe", "6 10 12 13 15 16 17 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 24, 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 } } }