PC-Compounds ::= { { id { id cid 57231173 }, 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, 65, 66, 67, 68 }, element { o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 13, 23, 11, 12, 13, 8, 15, 16, 14, 23, 50, 27, 29, 56, 25, 65, 66, 9, 10, 36, 11, 37, 38, 12, 39, 40, 41, 42, 43, 44, 14, 17, 45, 18, 21, 19, 46, 20, 47, 48, 19, 22, 49, 24, 27, 26, 51, 28, 52, 25, 29, 32, 30, 31, 28, 53, 54, 55, 33, 57, 58, 59, 60, 61, 62, 34, 63, 35, 64, 35, 67, 68 }, order { 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, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 17, below 45, parity clockwise, 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, 65, 66, 67, 68 }, conformers { { x { { -16412, 10, -4 }, { -34335, 10, -4 }, { -278, 10, -4 }, { 40816, 10, -4 }, { -35224, 10, -4 }, { -41379, 10, -4 }, { -58138, 10, -4 }, { 27957, 10, -4 }, { 17093, 10, -4 }, { 22604, 10, -4 }, { 4194, 10, -4 }, { 9588, 10, -4 }, { -12831, 10, -4 }, { -22406, 10, -4 }, { 5302, 10, -3 }, { 41886, 10, -4 }, { -21389, 10, -4 }, { 6212, 10, -3 }, { 54953, 10, -4 }, { -2703, 10, -3 }, { 56661, 10, -4 }, { 75516, 10, -4 }, { -4035, 10, -3 }, { -19594, 10, -4 }, { -54314, 10, -4 }, { 70004, 10, -4 }, { -40391, 10, -4 }, { 79304, 10, -4 }, { -28835, 10, -4 }, { -54085, 10, -4 }, { -64702, 10, -4 }, { -5849, 10, -4 }, { -24999, 10, -4 }, { -1865, 10, -4 }, { -1131, 10, -3 }, { 30531, 10, -4 }, { 1498, 10, -3 }, { 20683, 10, -4 }, { 30088, 10, -4 }, { 20789, 10, -4 }, { -3067, 10, -4 }, { 5851, 10, -4 }, { 11353, 10, -4 }, { 5708, 10, -4 }, { -21033, 10, -4 }, { 33351, 10, -4 }, { -2659, 10, -3 }, { -10906, 10, -4 }, { 58919, 10, -4 }, { -40586, 10, -4 }, { 49579, 10, -4 }, { 82869, 10, -4 }, { 73164, 10, -4 }, { -4929, 10, -3 }, { 89623, 10, -4 }, { -50057, 10, -4 }, { -4619, 10, -3 }, { -52234, 10, -4 }, { -63644, 10, -4 }, { -64579, 10, -4 }, { -62773, 10, -4 }, { -74837, 10, -4 }, { 1655, 10, -4 }, { -32345, 10, -4 }, { -58165, 10, -4 }, { -5128, 10, -3 }, { 8724, 10, -4 }, { -7994, 10, -4 } }, y { { 25977, 10, -4 }, { 21763, 10, -4 }, { 17301, 10, -4 }, { 4522, 10, -4 }, { 12967, 10, -4 }, { -33357, 10, -4 }, { 33887, 10, -4 }, { 11056, 10, -4 }, { 67, 10, -3 }, { 2128, 10, -3 }, { 7489, 10, -4 }, { 27602, 10, -4 }, { 17504, 10, -4 }, { 6534, 10, -4 }, { 5434, 10, -4 }, { -3192, 10, -4 }, { -5091, 10, -4 }, { -198, 10, -3 }, { -7364, 10, -4 }, { -17858, 10, -4 }, { 12187, 10, -4 }, { -2705, 10, -4 }, { 2023, 10, -3 }, { -28844, 10, -4 }, { 26194, 10, -4 }, { 11324, 10, -4 }, { -2093, 10, -3 }, { 4, 10, -1 }, { -3843, 10, -3 }, { 35774, 10, -4 }, { 15127, 10, -4 }, { -31561, 10, -4 }, { -50647, 10, -4 }, { -4374, 10, -3 }, { -53121, 10, -4 }, { 16425, 10, -4 }, { -544, 10, -3 }, { -6136, 10, -4 }, { 29093, 10, -4 }, { 16367, 10, -4 }, { -337, 10, -4 }, { 12918, 10, -4 }, { 33491, 10, -4 }, { 34426, 10, -4 }, { 3322, 10, -4 }, { -5116, 10, -4 }, { -2798, 10, -4 }, { -682, 10, -3 }, { -1362, 10, -3 }, { 1248, 10, -3 }, { 17936, 10, -4 }, { -8379, 10, -4 }, { 16453, 10, -4 }, { -15409, 10, -4 }, { 3476, 10, -4 }, { -38124, 10, -4 }, { 43307, 10, -4 }, { 30487, 10, -4 }, { 41036, 10, -4 }, { 7965, 10, -4 }, { 9447, 10, -4 }, { 19234, 10, -4 }, { -24428, 10, -4 }, { -57957, 10, -4 }, { 27842, 10, -4 }, { 41214, 10, -4 }, { -45896, 10, -4 }, { -62517, 10, -4 } }, z { { 15702, 10, -4 }, { -17554, 10, -4 }, { 1414, 10, -4 }, { 4104, 10, -4 }, { 3816, 10, -4 }, { 784, 10, -4 }, { -16263, 10, -4 }, { -597, 10, -4 }, { -3986, 10, -4 }, { 9611, 10, -4 }, { -8548, 10, -4 }, { 4714, 10, -4 }, { 7481, 10, -4 }, { 3562, 10, -4 }, { -2202, 10, -4 }, { 15364, 10, -4 }, { 13348, 10, -4 }, { 5363, 10, -4 }, { 16414, 10, -4 }, { 7611, 10, -4 }, { -13907, 10, -4 }, { 1056, 10, -4 }, { -692, 10, -3 }, { 2462, 10, -4 }, { -4347, 10, -4 }, { -17983, 10, -4 }, { 6444, 10, -4 }, { -10631, 10, -4 }, { -1753, 10, -4 }, { 7602, 10, -4 }, { -2309, 10, -4 }, { 978, 10, -4 }, { -7401, 10, -4 }, { -4655, 10, -4 }, { -8773, 10, -4 }, { -9784, 10, -4 }, { 4868, 10, -4 }, { -11796, 10, -4 }, { 11389, 10, -4 }, { 19253, 10, -4 }, { -10596, 10, -4 }, { -17928, 10, -4 }, { -4364, 10, -4 }, { 12341, 10, -4 }, { -676, 10, -3 }, { 21721, 10, -4 }, { 22745, 10, -4 }, { 16092, 10, -4 }, { 24294, 10, -4 }, { 12424, 10, -4 }, { -19763, 10, -4 }, { 669, 10, -3 }, { -27032, 10, -4 }, { 9129, 10, -4 }, { -14, 10, -1 }, { -124, 10, -3 }, { 6519, 10, -4 }, { 17017, 10, -4 }, { 8689, 10, -4 }, { -10612, 10, -4 }, { 6861, 10, -4 }, { -1529, 10, -4 }, { 4197, 10, -4 }, { -10609, 10, -4 }, { -2447, 10, -3 }, { -18045, 10, -4 }, { -5807, 10, -4 }, { -13119, 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 "0369474500000001" }, { 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 { 700367, 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 { 7123, 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 { "10050765 1 18267303325644962576", "10483366 6 18339345475502565143", "10622 236 18042104541368442274", "10864689 126 18341327800261412664", "10906281 52 18269284460508270601", "10940486 97 18334580186821241252", "11297750 10 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"45266715 3 18200310992396256439", "5085150 59 18341886381394680794", "5265222 85 18335425702720103344", "563151 97 18054230929913865209", "58902169 19 17749681757628842900", "6669772 16 18269273457413585535", "70634741 139 18268997656067735872", "9961470 85 18270110198315506474" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68364, 10, -2 }, { 1791, 10, -2 }, { 632, 10, -2 }, { 139, 10, -2 }, { 2775, 10, -2 }, { 884, 10, -2 }, { 1, 10, -1 }, { -1062, 10, -2 }, { 408, 10, -2 }, { -1299, 10, -2 }, { 147, 10, -2 }, { 91, 10, -2 }, { -54, 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 { 1484572, 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 { 3737, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 113, 116, 42, 47, 30, 53, 121, 24, 96, 162, 118, 133, 120, 128, 71, 9, 94, 106, 164, 45, 73, 158, 141, 46, 152, 33, 64, 140, 63, 157, 156, 102, 100, 31, 57, 99, 146, 117, 59, 32, 62, 104, 41, 87, 54, 34, 160, 107, 174, 23, 20, 83, 3, 61, 89, 70, 79, 29, 145, 165, 155, 161, 93, 68, 10, 130, 159, 176, 26, 148, 163, 84, 170, 173, 21, 44, 132, 167, 11, 131, 139, 153, 40, 75, 98, 80, 37, 43, 14, 149, 125, 51, 12, 112, 129, 27, 108, 19, 39, 7, 103, 168, 151, 13, 18, 35, 17, 143, 50, 138, 114, 67, 48, 166, 88, 137, 74, 69, 16, 175, 65, 90, 142, 101, 126, 2, 136, 97, 147, 135, 171, 4, 119, 122, 86, 52, 58, 134, 77, 78, 111, 55, 169, 109, 123, 95, 91, 127, 49, 110, 82, 154, 172, 115, 81, 92, 36, 144, 5, 60, 105, 28, 8, 150, 38, 22, 56, 66, 15, 72, 85, 25, 6, 76, 124 } } } } }, 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 { "44", "1 -0.57", "11 0.3", "12 0.3", "13 0.57", "14 0.36", "15 -0.15", "16 -0.3", "17 0.18", "19 -0.15", "2 -0.57", "20 -0.18", "21 -0.15", "22 -0.15", "23 0.57", "25 0.33", "26 -0.15", "27 -0.3", "28 -0.15", "29 -0.15", "3 -0.66", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 0.05", "46 0.15", "49 0.15", "5 -0.73", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.27", "6 0.03", "63 0.15", "64 0.15", "65 0.36", "66 0.36", "67 0.15", "68 0.15", "7 -0.99", "8 0.26" } }, { 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 { 92, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 5 donor", "1 6 cation", "1 6 donor", "1 7 cation", "1 7 donor", "3 25 30 31 hydrophobe", "5 4 15 16 18 19 rings", "5 6 20 24 27 29 rings", "6 15 18 21 22 26 28 rings", "6 24 29 32 33 34 35 rings", "6 3 8 9 10 11 12 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 } } }