PC-Compounds ::= { { id { id cid 53487908 }, 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, 69, 70, 71, 72, 73 }, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 26, 72, 27, 73, 4, 5, 8, 11, 6, 9, 30, 7, 10, 31, 7, 32, 33, 34, 35, 12, 36, 37, 14, 15, 38, 13, 16, 39, 40, 41, 13, 42, 43, 44, 45, 17, 46, 47, 48, 49, 50, 19, 51, 18, 52, 53, 20, 54, 55, 21, 56, 24, 25, 57, 22, 23, 26, 58, 59, 27, 29, 60, 61, 62, 63, 64, 65, 28, 66, 28, 67, 68, 69, 70, 71 }, order { 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, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 3, above 4, top 8, bottom 5, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 6, bottom 9, below 30, parity any, type tetrahedral }, tetrahedral { center 5, above 3, top 7, bottom 10, below 31, parity any, type tetrahedral }, tetrahedral { center 9, above 4, top 14, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 1, top 28, bottom 22, below 66, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 2, top 28, bottom 23, below 67, parity counterclockwise, type tetrahedral }, planar { left 10, ltop 5, lbottom 13, right 16, rtop 51, rbottom 19, parity opposite, type planar }, planar { left 19, ltop 16, lbottom 56, right 21, rtop 22, rbottom 23, parity same, type planar } }, 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, 69, 70, 71, 72, 73 }, conformers { { x { { -65185, 10, -4 }, { -54035, 10, -4 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10, -4 }, { -35843, 10, -4 }, { 78563, 10, -4 }, { -62754, 10, -4 }, { -58662, 10, -4 }, { 79553, 10, -4 }, { 8954, 10, -3 }, { 91357, 10, -4 }, { 57353, 10, -4 }, { 68901, 10, -4 }, { 57005, 10, -4 }, { -78737, 10, -4 }, { -49747, 10, -4 }, { -7406, 10, -3 }, { -72216, 10, -4 }, { -35897, 10, -4 }, { -30264, 10, -4 }, { -65781, 10, -4 }, { -59723, 10, -4 } }, y { { 4659, 10, -4 }, { 33077, 10, -4 }, { -15273, 10, -4 }, { -7627, 10, -4 }, { -5212, 10, -4 }, { 7083, 10, -4 }, { 8197, 10, -4 }, { -28638, 10, -4 }, { -12573, 10, -4 }, { -10234, 10, -4 }, { -17681, 10, -4 }, { -34067, 10, -4 }, { -23726, 10, -4 }, { -1995, 10, -4 }, { -2529, 10, -3 }, { -3722, 10, -4 }, { 2914, 10, -4 }, { 13894, 10, -4 }, { -888, 10, -3 }, { 18796, 10, -4 }, { -236, 10, -3 }, { -7871, 10, -4 }, { 10669, 10, -4 }, { 29286, 10, -4 }, { 24539, 10, -4 }, { 2441, 10, -4 }, { 2107, 10, -3 }, { 1575, 10, -3 }, { 12774, 10, -4 }, { -8015, 10, -4 }, { -446, 10, -3 }, { 10046, 10, -4 }, { 14056, 10, -4 }, { 16613, 10, -4 }, { 9882, 10, -4 }, { -27337, 10, -4 }, { -3632, 10, -3 }, { -14972, 10, -4 }, { -8827, 10, -4 }, { -20474, 10, -4 }, { -2585, 10, -3 }, { -37584, 10, -4 }, { -42856, 10, -4 }, { -2223, 10, -3 }, { -28413, 10, -4 }, { 6542, 10, -4 }, { -631, 10, -3 }, { -27341, 10, -4 }, { -34051, 10, -4 }, { -24645, 10, -4 }, { 6133, 10, -4 }, { -55, 10, -2 }, { 6636, 10, -4 }, { 22451, 10, -4 }, { 10142, 10, -4 }, { -18369, 10, -4 }, { 10225, 10, -4 }, { -11033, 10, -4 }, { -16789, 10, -4 }, { 38203, 10, -4 }, { 32367, 10, -4 }, { 2526, 10, -3 }, { 32376, 10, -4 }, { 28922, 10, -4 }, { 16786, 10, -4 }, { -1421, 10, -4 }, { 23775, 10, -4 }, { 23231, 10, -4 }, { 1458, 10, -3 }, { 22436, 10, -4 }, { 4928, 10, -4 }, { -3896, 10, -4 }, { 3938, 10, -3 } }, z { { 20501, 10, -4 }, { -9513, 10, -4 }, { -2631, 10, -4 }, { -2103, 10, -4 }, { 5004, 10, -4 }, { -4747, 10, -4 }, { -1504, 10, -4 }, { 5064, 10, -4 }, { -11411, 10, -4 }, { 614, 10, -3 }, { -17247, 10, -4 }, { 7011, 10, -4 }, { 12977, 10, -4 }, { -13889, 10, -4 }, { -5668, 10, -4 }, { 177, 10, -3 }, { -1022, 10, -4 }, { -3379, 10, -4 }, { 3148, 10, -4 }, { 908, 10, -3 }, { -1227, 10, -4 }, { 735, 10, -4 }, { -7846, 10, -4 }, { 5704, 10, -4 }, { 19251, 10, -4 }, { 6803, 10, -4 }, { -1839, 10, -4 }, { -695, 10, -4 }, { -18466, 10, -4 }, { 8261, 10, -4 }, { 15396, 10, -4 }, { -15198, 10, -4 }, { 1501, 10, -4 }, { 5197, 10, -4 }, { -10737, 10, -4 }, { 14917, 10, -4 }, { -176, 10, -4 }, { -21333, 10, -4 }, { -23556, 10, -4 }, { -17871, 10, -4 }, { -21849, 10, -4 }, { -2602, 10, -4 }, { 13559, 10, -4 }, { 23531, 10, -4 }, { 13096, 10, -4 }, { -19467, 10, -4 }, { -20435, 10, -4 }, { -10447, 10, -4 }, { -7674, 10, -4 }, { 5124, 10, -4 }, { -237, 10, -3 }, { 3917, 10, -4 }, { 6023, 10, -4 }, { -819, 10, -3 }, { -10629, 10, -4 }, { 8023, 10, -4 }, { 13676, 10, -4 }, { -9048, 10, -4 }, { 712, 10, -3 }, { 1241, 10, -4 }, { 14683, 10, -4 }, { -1422, 10, -4 }, { 14799, 10, -4 }, { 27766, 10, -4 }, { 23301, 10, -4 }, { 6537, 10, -4 }, { 8094, 10, -4 }, { 4453, 10, -4 }, { -10723, 10, -4 }, { -23383, 10, -4 }, { -22895, 10, -4 }, { 25083, 10, -4 }, { -4771, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0330292400000002" }, { 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 { 832942, 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 { 50806, 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 17676491683119090124", "10006869 2 18342451522830559552", "10369192 42 18410291423811882805", "10835480 77 18343020004011066896", 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"Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58507, 10, -2 }, { 2144, 10, -2 }, { 347, 10, -2 }, { 143, 10, -2 }, { 815, 10, -2 }, { 28, 10, -2 }, { -3, 10, -2 }, { -2231, 10, -2 }, { -414, 10, -2 }, { 254, 10, -2 }, { -5, 10, -1 }, { 14, 10, -2 }, { -17, 10, -2 }, { 316, 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 { 1199233, 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 { 3385, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 18, 10, 100, 35, 24, 59, 104, 47, 96, 45, 69, 66, 27, 98, 95, 3, 43, 11, 50, 86, 41, 65, 19, 103, 93, 21, 30, 48, 76, 105, 39, 63, 53, 101, 25, 4, 40, 34, 32, 111, 54, 37, 82, 44, 99, 106, 38, 84, 9, 72, 8, 20, 55, 42, 87, 5, 92, 15, 14, 88, 51, 46, 90, 94, 58, 33, 64, 52, 89, 85, 16, 22, 36, 17, 28, 75, 7, 56, 81, 79, 78, 23, 60, 1, 57, 49, 67, 6, 26, 13, 77, 97, 108, 31, 12, 70, 62, 91, 29, 73, 71, 68, 102, 61, 109, 110, 83, 80, 107, 74 } } } } }, 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 { "19", "1 -0.68", "10 -0.28", "13 0.14", "16 -0.15", "19 -0.15", "2 -0.68", "21 -0.14", "22 0.14", "23 -0.14", "26 0.28", "27 0.42", "29 -0.3", "5 0.14", "51 0.15", "56 0.15", "70 0.15", "71 0.15", "72 0.4", "73 0.4" } }, { 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 { 8, 10, 0 } }, { 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 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 2 donor", "3 20 24 25 hydrophobe", "5 3 4 5 6 7 rings", "5 9 14 17 18 20 hydrophobe", "6 21 22 23 26 27 28 rings", "6 3 5 8 10 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 6, atom-chiral-def 4, atom-chiral-undef 2, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }