PC-Compounds ::= { { id { id cid 60193943 }, 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 }, element { o, o, o, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 18, 23, 57, 28, 29, 8, 12, 18, 14, 15, 24, 13, 22, 46, 8, 9, 10, 11, 30, 31, 13, 17, 14, 32, 33, 15, 34, 35, 13, 23, 36, 37, 38, 39, 40, 18, 19, 20, 41, 22, 25, 21, 42, 43, 21, 44, 45, 47, 48, 26, 49, 50, 51, 52, 53, 27, 54, 28, 55, 28, 56, 58, 59, 60 }, order { double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 23, bottom 13, 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 }, conformers { { x { { -39881, 10, -4 }, { -9819, 10, -4 }, { 60429, 10, -4 }, { -20227, 10, -4 }, { -3834, 10, -4 }, { 12824, 10, -4 }, { -1491, 10, -4 }, { -15329, 10, -4 }, { 7552, 10, -4 }, { -3308, 10, -4 }, { 4312, 10, -4 }, { -11755, 10, -4 }, { 2506, 10, -4 }, { -10469, 10, -4 }, { -3368, 10, -4 }, { -37261, 10, -4 }, { 2161, 10, -3 }, { -32701, 10, -4 }, { -51757, 10, -4 }, { -40934, 10, -4 }, { -51859, 10, -4 }, { 24584, 10, -4 }, { -14267, 10, -4 }, { -10536, 10, -4 }, { 32167, 10, -4 }, { 37492, 10, -4 }, { 45126, 10, -4 }, { 47737, 10, -4 }, { 62456, 10, -4 }, { -22893, 10, -4 }, { -14427, 10, -4 }, { 6521, 10, -4 }, { -877, 10, -3 }, { 4442, 10, -4 }, { 14754, 10, -4 }, { -13939, 10, -4 }, { -10297, 10, -4 }, { -21025, 10, -4 }, { -13454, 10, -4 }, { 1845, 10, -4 }, { -30282, 10, -4 }, { -58954, 10, -4 }, { -53023, 10, -4 }, { -33369, 10, -4 }, { -44985, 10, -4 }, { 11925, 10, -4 }, { -48449, 10, -4 }, { -61258, 10, -4 }, { -8867, 10, -4 }, { -24873, 10, -4 }, { -10439, 10, -4 }, { -20945, 10, -4 }, { -5273, 10, -4 }, { 30431, 10, -4 }, { 38847, 10, -4 }, { 53173, 10, -4 }, { -11488, 10, -4 }, { 73106, 10, -4 }, { 60181, 10, -4 }, { 56969, 10, -4 } }, y { { 7524, 10, -4 }, { -34278, 10, -4 }, { -12707, 10, -4 }, { -2402, 10, -4 }, { 43983, 10, -4 }, { -19168, 10, -4 }, { 14763, 10, -4 }, { 10138, 10, -4 }, { 2546, 10, -4 }, { 21006, 10, -4 }, { 25538, 10, -4 }, { -14438, 10, -4 }, { -10313, 10, -4 }, { 3455, 10, -3 }, { 38785, 10, -4 }, { -15902, 10, -4 }, { 1276, 10, -4 }, { -2552, 10, -4 }, { -16726, 10, -4 }, { -27291, 10, -4 }, { -31371, 10, -4 }, { -12399, 10, -4 }, { -20854, 10, -4 }, { 56981, 10, -4 }, { 10301, 10, -4 }, { -17402, 10, -4 }, { 5444, 10, -4 }, { -8215, 10, -4 }, { -26817, 10, -4 }, { 17969, 10, -4 }, { 8115, 10, -4 }, { 22447, 10, -4 }, { 14134, 10, -4 }, { 21848, 10, -4 }, { 27689, 10, -4 }, { -21668, 10, -4 }, { 38567, 10, -4 }, { 33244, 10, -4 }, { 37553, 10, -4 }, { 45959, 10, -4 }, { -19169, 10, -4 }, { -10352, 10, -4 }, { -15354, 10, -4 }, { -34984, 10, -4 }, { -23962, 10, -4 }, { -29232, 10, -4 }, { -38555, 10, -4 }, { -34899, 10, -4 }, { -15653, 10, -4 }, { -20855, 10, -4 }, { 61107, 10, -4 }, { 56359, 10, -4 }, { 64189, 10, -4 }, { 21007, 10, -4 }, { -28145, 10, -4 }, { 12494, 10, -4 }, { -38172, 10, -4 }, { -28602, 10, -4 }, { -30925, 10, -4 }, { -31921, 10, -4 } }, z { { 4152, 10, -4 }, { -18267, 10, -4 }, { 6609, 10, -4 }, { -3238, 10, -4 }, { 1296, 10, -4 }, { -2145, 10, -4 }, { -3497, 10, -4 }, { -9311, 10, -4 }, { -2537, 10, -4 }, { 10572, 10, -4 }, { -13002, 10, -4 }, { -5102, 10, -4 }, { -3424, 10, -4 }, { 10371, 10, -4 }, { -12423, 10, -4 }, { 9388, 10, -4 }, { 73, 10, -4 }, { 3271, 10, -4 }, { 14611, 10, -4 }, { -35, 10, -3 }, { 9752, 10, -4 }, { 52, 10, -4 }, { -18745, 10, -4 }, { 1626, 10, -4 }, { 265, 10, -3 }, { 216, 10, -3 }, { 4784, 10, -4 }, { 4492, 10, -4 }, { 6182, 10, -4 }, { -8358, 10, -4 }, { -20068, 10, -4 }, { 15269, 10, -4 }, { 1716, 10, -3 }, { -23341, 10, -4 }, { -10531, 10, -4 }, { 2811, 10, -4 }, { 20581, 10, -4 }, { 7696, 10, -4 }, { -16555, 10, -4 }, { -18885, 10, -4 }, { 17251, 10, -4 }, { 9344, 10, -4 }, { 25383, 10, -4 }, { -2038, 10, -4 }, { -9972, 10, -4 }, { -2452, 10, -4 }, { 17296, 10, -4 }, { 544, 10, -3 }, { -26742, 10, -4 }, { -21383, 10, -4 }, { 11776, 10, -4 }, { -1748, 10, -4 }, { -473, 10, -3 }, { 3115, 10, -4 }, { 1944, 10, -4 }, { 6724, 10, -4 }, { -27018, 10, -4 }, { 7996, 10, -4 }, { -3713, 10, -4 }, { 14171, 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 "03967C9700000001" }, { 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 { 755573, 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 { 61073, 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 { "10074138 170 18047453548660747281", "10411042 1 18409167744208245123", "1100329 8 17908147933481617292", "12160290 23 17831260996896960420", "12422481 6 18200606786604280898", "12553582 1 18340480196596409174", "12788726 201 18337123306282639148", "13004483 165 18411414029452389736", "13009979 54 18334021575148051444", "13140716 1 18410291397778223820", "13257819 101 13829584081357592979", "138480 1 15311814459068912313", "13955234 65 17760377982215189705", "140371 6 18265061236693947909", "14713325 29 18194118521576105768", "14787075 74 18041847345002526450", "14790565 3 17184757338136534301", "14955137 171 18267031728559431735", "15042514 8 18409728435045649078", "15230672 131 17472988299121587278", "15775530 1 17623864422180560127", "15927050 60 17259634062728277692", "17492 89 18334853875792117378", "17980427 23 18202292420467365543", "17980427 26 17549542263696900821", "1813 80 18337964483695282150", "19319366 153 17615143499401861565", "20739085 24 18268999841652045506", "21033648 29 17775277283868149979", "21796203 349 17903112071632521555", "23558518 356 18045510716130823946", "23845131 108 17616533956631054273", "283562 15 18260827056038342290", "3380486 145 18125977555127913332", "3886686 26 17324889614344819858", "4058900 60 16972243164048186744", "4258327 124 12102976003943230234", "4409770 3 18116143364822144557", "469060 322 18262530203754856184", "5104073 3 18412537692166717882", "7097593 13 18125158496485562887", "77188 2 18336829796233117089", "9777508 108 18050851017983986328", "9896288 288 18195524788532664026" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56426, 10, -2 }, { 1023, 10, -2 }, { 589, 10, -2 }, { 127, 10, -2 }, { 693, 10, -2 }, { 889, 10, -2 }, { -34, 10, -2 }, { -1357, 10, -2 }, { 503, 10, -2 }, { -287, 10, -2 }, { -21, 10, -2 }, { -82, 10, -2 }, { -27, 10, -2 }, { -11, 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 { 1220971, 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 { 3082, 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, 6, 7, 9, 2, 10, 4, 5, 3, 12, 11, 8 } } } } }, 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 { "28", "1 -0.57", "12 0.48", "13 -0.33", "14 0.27", "15 0.27", "16 0.05", "18 0.58", "2 -0.68", "22 -0.15", "23 0.28", "24 0.27", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.28", "3 -0.36", "4 -0.66", "46 0.27", "5 -0.81", "54 0.15", "55 0.15", "56 0.15", "57 0.4", "6 0.03", "7 0.18", "8 0.3", "9 -0.18" } }, { 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 { 64, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "4 16 19 20 21 rings", "5 6 9 13 17 22 rings", "6 17 22 25 26 27 28 rings", "6 4 7 8 9 12 13 rings", "6 5 7 10 11 14 15 rings" } } }, count { heavy-atom 29, 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 1 } } }