PC-Compounds ::= { { id { id cid 68779734 }, 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 { o, n, 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, 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, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 27, 7, 13, 39, 13, 20, 5, 15, 44, 16, 27, 51, 52, 8, 9, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 12, 35, 36, 37, 38, 14, 15, 16, 17, 19, 18, 40, 41, 21, 42, 43, 20, 45, 46, 22, 23, 24, 47, 25, 48, 26, 49, 26, 50, 27 }, order { double, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 64893, 10, -4 }, { -27615, 10, -4 }, { -29467, 10, -4 }, { 6316, 10, -4 }, { 4606, 10, -4 }, { 55487, 10, -4 }, { -39535, 10, -4 }, { -44988, 10, -4 }, { -36451, 10, -4 }, { -36165, 10, -4 }, { -27652, 10, -4 }, { -33509, 10, -4 }, { -22921, 10, -4 }, { -1156, 10, -3 }, { -3159, 10, -4 }, { -6534, 10, -4 }, { -2729, 10, -4 }, { 2202, 10, -4 }, { -13237, 10, -4 }, { -2462, 10, -3 }, { 15958, 10, -4 }, { 1736, 10, -3 }, { 27266, 10, -4 }, { 30069, 10, -4 }, { 39975, 10, -4 }, { 41378, 10, -4 }, { 54632, 10, -4 }, { -47311, 10, -4 }, { -55013, 10, -4 }, { -46116, 10, -4 }, { -31658, 10, -4 }, { -45925, 10, -4 }, { -26641, 10, -4 }, { -41059, 10, -4 }, { -26591, 10, -4 }, { -17575, 10, -4 }, { -42884, 10, -4 }, { -26644, 10, -4 }, { -22823, 10, -4 }, { -12449, 10, -4 }, { 4046, 10, -4 }, { 2262, 10, -4 }, { -4683, 10, -4 }, { 14306, 10, -4 }, { -10162, 10, -4 }, { -30736, 10, -4 }, { 8636, 10, -4 }, { 26297, 10, -4 }, { 30405, 10, -4 }, { 4863, 10, -3 }, { 47687, 10, -4 }, { 64628, 10, -4 } }, y { { -8342, 10, -4 }, { -1301, 10, -4 }, { 18707, 10, -4 }, { 21766, 10, -4 }, { 3272, 10, -3 }, { 201, 10, -4 }, { -7347, 10, -4 }, { -18071, 10, -4 }, { -13123, 10, -4 }, { -30546, 10, -4 }, { -2561, 10, -3 }, { -36171, 10, -4 }, { 11185, 10, -4 }, { 1721, 10, -3 }, { 12079, 10, -4 }, { 30195, 10, -4 }, { -509, 10, -4 }, { -12792, 10, -4 }, { 37899, 10, -4 }, { 31223, 10, -4 }, { -10828, 10, -4 }, { -5336, 10, -4 }, { -14502, 10, -4 }, { -3519, 10, -4 }, { -12684, 10, -4 }, { -7194, 10, -4 }, { -5309, 10, -4 }, { 337, 10, -4 }, { -21013, 10, -4 }, { -14, 10, -1 }, { -5673, 10, -4 }, { -15791, 10, -4 }, { -28241, 10, -4 }, { -38192, 10, -4 }, { -29817, 10, -4 }, { -22907, 10, -4 }, { -39977, 10, -4 }, { -44683, 10, -4 }, { -6518, 10, -4 }, { -2646, 10, -4 }, { 78, 10, -3 }, { -21569, 10, -4 }, { -15285, 10, -4 }, { 21575, 10, -4 }, { 47704, 10, -4 }, { 36137, 10, -4 }, { -2507, 10, -4 }, { -1877, 10, -3 }, { 782, 10, -4 }, { -15622, 10, -4 }, { 2984, 10, -4 }, { 1682, 10, -4 } }, z { { 2601, 10, -4 }, { -2942, 10, -4 }, { 10099, 10, -4 }, { -15622, 10, -4 }, { -7944, 10, -4 }, { 21689, 10, -4 }, { 2704, 10, -4 }, { -678, 10, -3 }, { 16555, 10, -4 }, { -7312, 10, -4 }, { 15934, 10, -4 }, { 6617, 10, -4 }, { 705, 10, -4 }, { -4523, 10, -4 }, { -13961, 10, -4 }, { -849, 10, -4 }, { -21594, 10, -4 }, { -13543, 10, -4 }, { 8774, 10, -4 }, { 1364, 10, -3 }, { -7649, 10, -4 }, { 5098, 10, -4 }, { -14944, 10, -4 }, { 10547, 10, -4 }, { -9492, 10, -4 }, { 3254, 10, -4 }, { 8937, 10, -4 }, { 3695, 10, -4 }, { -3417, 10, -4 }, { -16902, 10, -4 }, { 23007, 10, -4 }, { 21418, 10, -4 }, { -1222, 10, -3 }, { -13455, 10, -4 }, { 25999, 10, -4 }, { 12595, 10, -4 }, { 10857, 10, -4 }, { 5909, 10, -4 }, { -10078, 10, -4 }, { -26173, 10, -4 }, { -30161, 10, -4 }, { -20132, 10, -4 }, { -5423, 10, -4 }, { -21833, 10, -4 }, { 12103, 10, -4 }, { 21192, 10, -4 }, { 10928, 10, -4 }, { -24891, 10, -4 }, { 20484, 10, -4 }, { -15371, 10, -4 }, { 275, 10, -2 }, { 25852, 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 "04197ED600000001" }, { 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 { 683665, 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 { 5088, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10369192 42 16844722166736508744", "11370993 144 17345207613772618811", "11552529 35 18410005512150130042", "11578080 2 15983999025137286457", "12553582 1 18196963100197324239", "133893 2 17388002959883493013", "13782708 43 17988656142912717990", "14068700 675 18336540629354743903", "14081887 123 18339362963585637339", "14251757 17 11746930971313969712", "14705955 166 17631459968811755449", "14787075 74 17971486332050910156", "14844126 61 18408608033034569003", "15021287 119 14117249304607061550", "20600515 1 18259990366238549335", "20642791 13 18200878349561259261", "21344244 78 17985848131748468203", "21421861 104 18121249668657099497", "21458453 9 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"Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1135369, 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 { 2842, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 86, 7, 57, 50, 84, 91, 102, 34, 103, 96, 43, 66, 6, 54, 14, 9, 81, 76, 104, 4, 98, 2, 97, 73, 85, 112, 88, 83, 3, 71, 61, 87, 51, 45, 55, 44, 67, 11, 53, 36, 68, 8, 79, 108, 63, 32, 30, 60, 22, 92, 93, 69, 74, 95, 56, 65, 46, 52, 70, 38, 18, 75, 109, 106, 62, 26, 100, 111, 82, 99, 27, 101, 42, 33, 94, 47, 20, 48, 15, 39, 110, 10, 13, 107, 89, 80, 49, 35, 5, 64, 17, 78, 37, 90, 25, 77, 21, 28, 40, 23, 72, 19, 105, 41, 31, 29, 58, 16, 24, 12, 59 } } } } }, 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 { "31", "1 -0.57", "13 0.41", "15 -0.33", "16 0.29", "17 0.18", "18 0.14", "19 -0.15", "2 -0.87", "20 0.16", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.09", "27 0.54", "3 -0.62", "39 0.4", "4 0.3", "44 0.27", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.71", "50 0.15", "51 0.37", "52 0.37", "6 -0.8", "7 0.37" } }, { 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 { 72, 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 { "10", "1 1 acceptor", "1 2 donor", "1 4 donor", "1 5 acceptor", "1 6 donor", "3 2 3 13 cation", "5 4 5 14 15 16 rings", "6 21 22 23 24 25 26 rings", "6 3 13 14 16 19 20 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 27, 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 155 } } }