PC-Compounds ::= { { id { id cid 58174756 }, 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 }, element { s, p, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 3, 4, 5, 23, 6, 12, 13, 52, 7, 8, 24, 10, 25, 26, 11, 27, 28, 10, 11, 14, 29, 30, 31, 32, 33, 15, 16, 34, 17, 18, 35, 19, 20, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 21, 48, 22, 49, 23, 50, 23, 51 }, order { single, double, double, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, double, 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, 50, 51, 52 }, conformers { { x { { -61327, 10, -4 }, { 44642, 10, -4 }, { -66161, 10, -4 }, { -68137, 10, -4 }, { -62591, 10, -4 }, { 26607, 10, -4 }, { 20182, 10, -4 }, { 19206, 10, -4 }, { -2179, 10, -4 }, { 5278, 10, -4 }, { 43, 10, -2 }, { 4905, 10, -3 }, { 51253, 10, -4 }, { -1701, 10, -3 }, { 50962, 10, -4 }, { 61604, 10, -4 }, { 66431, 10, -4 }, { 44711, 10, -4 }, { -26353, 10, -4 }, { -21296, 10, -4 }, { -39981, 10, -4 }, { -34925, 10, -4 }, { -44267, 10, -4 }, { 25774, 10, -4 }, { 21572, 10, -4 }, { 24165, 10, -4 }, { 23242, 10, -4 }, { 20262, 10, -4 }, { -1056, 10, -4 }, { 934, 10, -4 }, { 4151, 10, -4 }, { 313, 10, -3 }, { -721, 10, -4 }, { 41781, 10, -4 }, { 48952, 10, -4 }, { 52109, 10, -4 }, { 42195, 10, -4 }, { 60045, 10, -4 }, { 64125, 10, -4 }, { 60104, 10, -4 }, { 70372, 10, -4 }, { 70313, 10, -4 }, { 71718, 10, -4 }, { 69402, 10, -4 }, { 50055, 10, -4 }, { 34416, 10, -4 }, { 44885, 10, -4 }, { -23174, 10, -4 }, { -14198, 10, -4 }, { -47079, 10, -4 }, { -38026, 10, -4 }, { -75724, 10, -4 } }, y { { -298, 10, -4 }, { -9, 10, -4 }, { -14948, 10, -4 }, { 9685, 10, -4 }, { -192, 10, -4 }, { -1212, 10, -4 }, { 12707, 10, -4 }, { -10465, 10, -4 }, { 2637, 10, -4 }, { 11903, 10, -4 }, { -11306, 10, -4 }, { 1491, 10, -3 }, { -13075, 10, -4 }, { 1891, 10, -4 }, { 11522, 10, -4 }, { 21441, 10, -4 }, { -14005, 10, -4 }, { -26543, 10, -4 }, { 6354, 10, -4 }, { -3252, 10, -4 }, { 567, 10, -3 }, { -3938, 10, -4 }, { 524, 10, -4 }, { -5385, 10, -4 }, { 18062, 10, -4 }, { 18851, 10, -4 }, { -20606, 10, -4 }, { -6665, 10, -4 }, { 6972, 10, -4 }, { 21976, 10, -4 }, { 8372, 10, -4 }, { -16427, 10, -4 }, { -17562, 10, -4 }, { 22945, 10, -4 }, { -11617, 10, -4 }, { 20956, 10, -4 }, { 6719, 10, -4 }, { 5937, 10, -4 }, { 30498, 10, -4 }, { 24438, 10, -4 }, { 14914, 10, -4 }, { -22061, 10, -4 }, { -4935, 10, -4 }, { -1633, 10, -3 }, { -34583, 10, -4 }, { -27044, 10, -4 }, { -29024, 10, -4 }, { 10375, 10, -4 }, { -68, 10, -2 }, { 9141, 10, -4 }, { -8052, 10, -4 }, { -16964, 10, -4 } }, z { { -4597, 10, -4 }, { 6401, 10, -4 }, { 815, 10, -4 }, { 3519, 10, -4 }, { -19087, 10, -4 }, { 1899, 10, -4 }, { 1534, 10, -4 }, { 11634, 10, -4 }, { 7949, 10, -4 }, { -18, 10, -2 }, { 8315, 10, -4 }, { -3228, 10, -4 }, { -4567, 10, -4 }, { 4805, 10, -4 }, { -17991, 10, -4 }, { 2502, 10, -4 }, { -3208, 10, -4 }, { -1587, 10, -4 }, { 14152, 10, -4 }, { -7432, 10, -4 }, { 11265, 10, -4 }, { -1032, 10, -3 }, { -973, 10, -4 }, { -8215, 10, -4 }, { 11008, 10, -4 }, { -6567, 10, -4 }, { 11832, 10, -4 }, { 21894, 10, -4 }, { 17993, 10, -4 }, { -147, 10, -3 }, { -12131, 10, -4 }, { -1318, 10, -4 }, { 15802, 10, -4 }, { -2284, 10, -4 }, { -1513, 10, -3 }, { -23511, 10, -4 }, { -22469, 10, -4 }, { -20342, 10, -4 }, { -3138, 10, -4 }, { 12944, 10, -4 }, { 2212, 10, -4 }, { -9554, 10, -4 }, { -6172, 10, -4 }, { 7092, 10, -4 }, { -6799, 10, -4 }, { -5248, 10, -4 }, { 9086, 10, -4 }, { 23734, 10, -4 }, { -14852, 10, -4 }, { 1872, 10, -3 }, { -19883, 10, -4 }, { -487, 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 "0377AD2400000001" }, { 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 { 585658, 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 { 40652, 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 { "10299344 5 17989488519947218143", "10595046 47 18202848738495533400", "10912923 1 17775575216974694896", "11135609 187 18339921614609026960", "11796584 16 16773793727336053054", "12166972 35 18059855077823466545", "12236239 1 18272933821521183697", "125118 31 10737274745443938583", "12516196 113 18260828219700270013", "12730499 353 17458064845811506338", "13288520 33 17274819134868543681", "13533116 47 18201999919892835898", "13668630 136 18341333318651121318", "14251752 14 17703790289299751305", "14251764 18 17632574955338222162", "14528608 73 18260830397274601658", "15183329 4 17704077286892157244", "1577012 14 18202007616205607921", "17834072 33 18202846556467478472", "17844677 252 18336270046320215380", "17857418 61 17846495907151842454", "18335252 98 18338520854080942459", "18927931 339 16272205302543822805", "20157964 124 18408886252810930680", "20612939 158 18408045104677049528", "20645477 70 18335138666325039050", "21150785 3 17489591203298157696", "21267235 1 18272373070738730507", "220451 1 17775003509656894063", "221357 26 18260828172787854852", "22956985 138 16412689752568793894", "2297311 6 15841558491753997073", "23035841 295 17418093222166155499", "23081809 10 18131075913262808113", "23402539 116 16845283939652567553", "23424782 7 18114467872289078723", "23522609 53 17488487276185689041", "23559900 14 18129934715093985353", "23569943 247 18051417266995219434", "29717793 49 18272371945277781838", "3004659 81 18201720618338732614", "34797466 226 16226059868255814430", "3633792 109 18337947905701735389", "4073 2 18261677081421302906", "42630746 31 18333730222142088418", "4340502 62 15068616093751198088", "5104073 3 15410319088006607667", "5283156 175 17989208127449764433", "59682541 52 18410289177449223054", "59755656 215 17458061542997453714" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46342, 10, -2 }, { 1906, 10, -2 }, { 184, 10, -2 }, { 128, 10, -2 }, { 113, 10, -1 }, { 4, 10, -1 }, { -26, 10, -2 }, { 52, 10, -2 }, { -487, 10, -2 }, { -368, 10, -2 }, { -6, 10, -2 }, { 56, 10, -2 }, { -13, 10, -2 }, { -55, 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 { 913165, 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 { 2783, 10, -1 } } } } }, 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, 4, 15, 13, 23, 10, 14, 16, 3, 22, 24, 17, 21, 9, 18, 7, 2, 6, 11, 25, 8, 19, 12, 5, 20 } } } } }, 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 { "20", "1 1.49", "12 0.17", "13 0.17", "14 -0.14", "19 -0.15", "2 -0.5", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.01", "3 -0.68", "4 -0.65", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.5", "6 0.17", "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 { 62, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 12 15 16 hydrophobe", "3 13 17 18 hydrophobe", "4 1 3 4 5 anion", "6 14 19 20 21 22 23 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 23, 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 } } }