PC-Compounds ::= { { id { id cid 57345718 }, 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, 59, 60, 61, 62, 63, 64 }, element { cl, o, o, o, n, 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, 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, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 33, 34, 35 }, aid2 { 30, 9, 14, 13, 27, 10, 12, 13, 11, 18, 20, 19, 27, 56, 34, 35, 10, 11, 36, 37, 38, 39, 40, 16, 17, 41, 15, 15, 19, 21, 42, 43, 44, 45, 46, 47, 22, 48, 49, 23, 50, 51, 52, 24, 53, 25, 26, 24, 54, 55, 28, 57, 29, 58, 31, 30, 59, 30, 60, 32, 33, 34, 61, 35, 62, 63, 64 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 11, bottom 10, below 36, parity counterclockwise, 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, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -58559, 10, -4 }, { 13816, 10, -4 }, { 51391, 10, -4 }, { 64, 10, -3 }, { 38144, 10, -4 }, { -8972, 10, -4 }, { 3061, 10, -4 }, { -4648, 10, -3 }, { 14568, 10, -4 }, { 28559, 10, -4 }, { 4775, 10, -4 }, { 42965, 10, -4 }, { 42659, 10, -4 }, { 22484, 10, -4 }, { 36328, 10, -4 }, { 31454, 10, -4 }, { 50244, 10, -4 }, { -12654, 10, -4 }, { 16895, 10, -4 }, { -18168, 10, -4 }, { 44542, 10, -4 }, { -24145, 10, -4 }, { 25126, 10, -4 }, { 38924, 10, -4 }, { -2167, 10, -3 }, { -37263, 10, -4 }, { -4038, 10, -4 }, { -32312, 10, -4 }, { -47906, 10, -4 }, { -4543, 10, -3 }, { -1877, 10, -3 }, { -26154, 10, -4 }, { -25225, 10, -4 }, { -39857, 10, -4 }, { -38971, 10, -4 }, { 11428, 10, -4 }, { 28217, 10, -4 }, { 32049, 10, -4 }, { 6682, 10, -4 }, { 6519, 10, -4 }, { 50102, 10, -4 }, { 35273, 10, -4 }, { 25933, 10, -4 }, { 24357, 10, -4 }, { 55339, 10, -4 }, { 57848, 10, -4 }, { 43586, 10, -4 }, { -4389, 10, -4 }, { -15074, 10, -4 }, { -15105, 10, -4 }, { -28311, 10, -4 }, { -1852, 10, -3 }, { 55309, 10, -4 }, { 21646, 10, -4 }, { 45319, 10, -4 }, { -2109, 10, -4 }, { -11496, 10, -4 }, { -39358, 10, -4 }, { -30234, 10, -4 }, { -58075, 10, -4 }, { -21515, 10, -4 }, { -20138, 10, -4 }, { -46068, 10, -4 }, { -44488, 10, -4 } }, y { { 37549, 10, -4 }, { 212, 10, -3 }, { 7977, 10, -4 }, { -46361, 10, -4 }, { 16303, 10, -4 }, { 872, 10, -3 }, { -22993, 10, -4 }, { -31001, 10, -4 }, { 11135, 10, -4 }, { 13339, 10, -4 }, { 6549, 10, -4 }, { 29986, 10, -4 }, { 6445, 10, -4 }, { -8441, 10, -4 }, { -6905, 10, -4 }, { 39495, 10, -4 }, { 34023, 10, -4 }, { 22837, 10, -4 }, { -21231, 10, -4 }, { 341, 10, -4 }, { -18206, 10, -4 }, { 26525, 10, -4 }, { -32469, 10, -4 }, { -30959, 10, -4 }, { 31107, 10, -4 }, { 2536, 10, -3 }, { -35024, 10, -4 }, { 34525, 10, -4 }, { 28779, 10, -4 }, { 33361, 10, -4 }, { -33619, 10, -4 }, { -4354, 10, -3 }, { -22392, 10, -4 }, { -41769, 10, -4 }, { -21567, 10, -4 }, { 20731, 10, -4 }, { 21288, 10, -4 }, { 435, 10, -3 }, { 11731, 10, -4 }, { -4109, 10, -4 }, { 30598, 10, -4 }, { 4958, 10, -3 }, { 36264, 10, -4 }, { 40273, 10, -4 }, { 43614, 10, -4 }, { 26609, 10, -4 }, { 35281, 10, -4 }, { 29602, 10, -4 }, { 25381, 10, -4 }, { -1017, 10, -3 }, { 609, 10, -4 }, { 323, 10, -3 }, { -17238, 10, -4 }, { -42688, 10, -4 }, { -39722, 10, -4 }, { -14273, 10, -4 }, { 32033, 10, -4 }, { 21924, 10, -4 }, { 3807, 10, -3 }, { 27841, 10, -4 }, { -52433, 10, -4 }, { -14461, 10, -4 }, { -49209, 10, -4 }, { -13043, 10, -4 } }, z { { -21484, 10, -4 }, { -4571, 10, -4 }, { -1551, 10, -3 }, { -1932, 10, -4 }, { 1789, 10, -4 }, { 13155, 10, -4 }, { -2801, 10, -4 }, { 2103, 10, -4 }, { 661, 10, -3 }, { 12402, 10, -4 }, { 17383, 10, -4 }, { 744, 10, -4 }, { -6997, 10, -4 }, { -4379, 10, -4 }, { -5846, 10, -4 }, { -2289, 10, -4 }, { 13501, 10, -4 }, { 14512, 10, -4 }, { -3933, 10, -4 }, { 20895, 10, -4 }, { -6649, 10, -4 }, { 5512, 10, -4 }, { -4588, 10, -4 }, { -5932, 10, -4 }, { -7429, 10, -4 }, { 10108, 10, -4 }, { -1896, 10, -4 }, { -15773, 10, -4 }, { 1766, 10, -4 }, { -11174, 10, -4 }, { -493, 10, -4 }, { 5866, 10, -4 }, { -5554, 10, -4 }, { 6896, 10, -4 }, { -4013, 10, -4 }, { 2425, 10, -4 }, { 19894, 10, -4 }, { 17641, 10, -4 }, { 26878, 10, -4 }, { 19311, 10, -4 }, { -7552, 10, -4 }, { -4226, 10, -4 }, { -11182, 10, -4 }, { 6011, 10, -4 }, { 12033, 10, -4 }, { 16194, 10, -4 }, { 22089, 10, -4 }, { 12023, 10, -4 }, { 24933, 10, -4 }, { 20474, 10, -4 }, { 16831, 10, -4 }, { 31464, 10, -4 }, { -778, 10, -3 }, { -4251, 10, -4 }, { -6507, 10, -4 }, { -2146, 10, -4 }, { -11138, 10, -4 }, { 20202, 10, -4 }, { -25836, 10, -4 }, { 5489, 10, -4 }, { 9996, 10, -4 }, { -10909, 10, -4 }, { 11775, 10, -4 }, { -7841, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "036B06B600000003" }, { 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 { 1211254, 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 { 55839, 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 { "10675989 125 18410007766792150195", "10688039 33 18193565686302893291", "1100329 8 18124601877383098690", "12788726 201 18118955038764543368", "1361 2 17977664208593377877", "13911987 19 17833011363958654366", "14068700 686 18196657508636289980", "15210252 30 17544199736702402020", "15276724 80 18411708711865258391", "15320467 1 18123190362271780749", "15483637 11 18410576201877016855", "15484559 13 17909264676750333079", "15721738 15 17325182062995152565", "17138139 8 17698975446340398743", "19958102 18 18410288087018075229", "20775438 99 18125974162198623805", "21641784 216 17976276938272370172", "22393880 68 18342752814412120100", "25223398 141 18336267933217365876", "463206 1 18128255575864730808", "469060 322 18121231036614007961", "50150288 127 16844472469869128001", "550186 83 17542759346141566112", "653340 110 18338234980598388461", "6608658 132 17467932099810468868", "66674814 147 17766281972850742706" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68462, 10, -2 }, { 1149, 10, -2 }, { 79, 10, -1 }, { 153, 10, -2 }, { 194, 10, -2 }, { 453, 10, -2 }, { 18, 10, -2 }, { -887, 10, -2 }, { -392, 10, -2 }, { 548, 10, -2 }, { -62, 10, -2 }, { 9, 10, -1 }, { -123, 10, -2 }, { 348, 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 { 1463404, 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 { 3787, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 80, 27, 75, 16, 28, 26, 2, 39, 52, 19, 72, 5, 8, 81, 65, 74, 88, 59, 56, 90, 64, 40, 94, 70, 30, 71, 48, 22, 84, 76, 95, 15, 34, 44, 33, 6, 10, 13, 62, 7, 89, 67, 4, 41, 29, 11, 9, 17, 24, 47, 87, 60, 45, 73, 57, 50, 32, 18, 86, 43, 78, 55, 14, 36, 61, 69, 53, 1, 25, 93, 21, 92, 54, 85, 96, 83, 63, 91, 82, 42, 12, 37, 79, 23, 58, 77, 51, 38, 68, 46, 49, 20, 35, 31, 66 } } } } }, 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 { "45", "1 -0.18", "10 0.3", "11 0.27", "12 0.3", "13 0.54", "14 0.08", "15 0.09", "18 0.41", "19 0.12", "2 -0.36", "20 0.27", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.54", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.18", "31 0.09", "32 -0.15", "33 -0.15", "34 0.16", "35 0.16", "4 -0.57", "5 -0.66", "53 0.15", "54 0.15", "55 0.15", "56 0.37", "57 0.15", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.55", "8 -0.62", "9 0.28" } }, { 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 { 88, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "3 12 16 17 hydrophobe", "6 14 15 19 21 23 24 rings", "6 22 25 26 28 29 30 rings", "6 8 31 32 33 34 35 rings", "7 2 5 9 10 13 14 15 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }