PC-Compounds ::= { { id { id cid 72677313 }, 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 }, element { o, 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, 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, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 22, 22, 23, 24, 24, 25, 25, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 21, 24, 56, 26, 29, 33, 10, 14, 21, 17, 18, 26, 15, 23, 50, 26, 30, 57, 10, 11, 12, 13, 34, 35, 15, 22, 17, 36, 37, 18, 38, 39, 15, 24, 40, 19, 20, 21, 41, 42, 43, 44, 45, 20, 46, 47, 48, 49, 23, 25, 27, 51, 52, 28, 53, 29, 54, 29, 55, 31, 32, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, order { double, single, single, double, 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, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 15, bottom 24, below 40, parity any, 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 }, conformers { { x { { -11452, 10, -4 }, { -47757, 10, -4 }, { 4582, 10, -3 }, { -16125, 10, -4 }, { -18012, 10, -4 }, { 29973, 10, -4 }, { -29615, 10, -4 }, { 51479, 10, -4 }, { 1797, 10, -4 }, { -481, 10, -3 }, { -8946, 10, -4 }, { 13345, 10, -4 }, { 7504, 10, -4 }, { -28616, 10, -4 }, { -22407, 10, -4 }, { -33452, 10, -4 }, { 25296, 10, -4 }, { 19896, 10, -4 }, { -34433, 10, -4 }, { -36202, 10, -4 }, { -19996, 10, -4 }, { -8104, 10, -4 }, { -21171, 10, -4 }, { -35152, 10, -4 }, { 2389, 10, -4 }, { 42641, 10, -4 }, { -24188, 10, -4 }, { -477, 10, -4 }, { -13581, 10, -4 }, { 64857, 10, -4 }, { 74368, 10, -4 }, { 64889, 10, -4 }, { -29761, 10, -4 }, { 1766, 10, -4 }, { -6536, 10, -4 }, { 9713, 10, -4 }, { 16995, 10, -4 }, { 10309, 10, -4 }, { -18, 10, -3 }, { -3625, 10, -3 }, { -41693, 10, -4 }, { 33011, 10, -4 }, { 22528, 10, -4 }, { 17456, 10, -4 }, { 23869, 10, -4 }, { -43249, 10, -4 }, { -25484, 10, -4 }, { -28331, 10, -4 }, { -46187, 10, -4 }, { -39696, 10, -4 }, { -29085, 10, -4 }, { -36866, 10, -4 }, { 12704, 10, -4 }, { -34599, 10, -4 }, { 7688, 10, -4 }, { -5177, 10, -3 }, { 48368, 10, -4 }, { 68299, 10, -4 }, { 71393, 10, -4 }, { 84604, 10, -4 }, { 74423, 10, -4 }, { 7496, 10, -3 }, { 58295, 10, -4 }, { 61362, 10, -4 }, { -29936, 10, -4 }, { -34065, 10, -4 }, { -35717, 10, -4 } }, y { { -43199, 10, -4 }, { -6502, 10, -4 }, { -10895, 10, -4 }, { 5894, 10, -3 }, { -22015, 10, -4 }, { -12712, 10, -4 }, { 13143, 10, -4 }, { -3825, 10, -4 }, { -6081, 10, -4 }, { -18924, 10, -4 }, { 4663, 10, -4 }, { -1645, 10, -4 }, { -9215, 10, -4 }, { -11773, 10, -4 }, { 1647, 10, -4 }, { -37086, 10, -4 }, { -11174, 10, -4 }, { -18193, 10, -4 }, { -46833, 10, -4 }, { -32166, 10, -4 }, { -34433, 10, -4 }, { 18668, 10, -4 }, { 23676, 10, -4 }, { -12917, 10, -4 }, { 27655, 10, -4 }, { -928, 10, -3 }, { 37122, 10, -4 }, { 41126, 10, -4 }, { 45783, 10, -4 }, { 27, 10, -3 }, { -1629, 10, -4 }, { 14713, 10, -4 }, { 6309, 10, -3 }, { -27613, 10, -4 }, { -17493, 10, -4 }, { -729, 10, -4 }, { 8284, 10, -4 }, { 191, 10, -4 }, { -13787, 10, -4 }, { -13163, 10, -4 }, { -37132, 10, -4 }, { -7563, 10, -4 }, { -2113, 10, -3 }, { -28312, 10, -4 }, { -19138, 10, -4 }, { -53117, 10, -4 }, { -51507, 10, -4 }, { -27, 10, -1 }, { -28588, 10, -4 }, { 13785, 10, -4 }, { -8331, 10, -4 }, { -23412, 10, -4 }, { 24301, 10, -4 }, { 40094, 10, -4 }, { 47951, 10, -4 }, { -7393, 10, -4 }, { -1142, 10, -4 }, { -6114, 10, -4 }, { 4515, 10, -4 }, { 1106, 10, -4 }, { -12076, 10, -4 }, { 17829, 10, -4 }, { 15961, 10, -4 }, { 2153, 10, -3 }, { 73828, 10, -4 }, { 61764, 10, -4 }, { 58199, 10, -4 } }, z { { -2231, 10, -4 }, { 19995, 10, -4 }, { -17001, 10, -4 }, { -7233, 10, -4 }, { 4973, 10, -4 }, { -172, 10, -4 }, { 3042, 10, -4 }, { 4061, 10, -4 }, { 4629, 10, -4 }, { 10812, 10, -4 }, { 3471, 10, -4 }, { 14073, 10, -4 }, { -9505, 10, -4 }, { 6707, 10, -4 }, { 4583, 10, -4 }, { -7175, 10, -4 }, { 13658, 10, -4 }, { -9254, 10, -4 }, { -18419, 10, -4 }, { -20982, 10, -4 }, { -1221, 10, -4 }, { 439, 10, -4 }, { 444, 10, -4 }, { 20473, 10, -4 }, { -251, 10, -3 }, { -517, 10, -3 }, { -2037, 10, -4 }, { -5026, 10, -4 }, { -4742, 10, -4 }, { 406, 10, -4 }, { 1215, 10, -3 }, { -4445, 10, -4 }, { -6793, 10, -4 }, { 995, 10, -3 }, { 21563, 10, -4 }, { 24388, 10, -4 }, { 11281, 10, -4 }, { -14437, 10, -4 }, { -15864, 10, -4 }, { -1016, 10, -4 }, { -11, 10, -3 }, { 20441, 10, -4 }, { 17302, 10, -4 }, { -5856, 10, -4 }, { -1941, 10, -3 }, { -18901, 10, -4 }, { -22337, 10, -4 }, { -2634, 10, -3 }, { -23175, 10, -4 }, { 343, 10, -3 }, { 28359, 10, -4 }, { 23097, 10, -4 }, { -2977, 10, -4 }, { -1804, 10, -4 }, { -7256, 10, -4 }, { 28807, 10, -4 }, { 1329, 10, -3 }, { -7819, 10, -4 }, { 20723, 10, -4 }, { 9386, 10, -4 }, { 15448, 10, -4 }, { -7401, 10, -4 }, { -13103, 10, -4 }, { 3377, 10, -4 }, { -8932, 10, -4 }, { 3192, 10, -4 }, { -14577, 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 "0454F7C100000003" }, { 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 { 822163, 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 { 66147, 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 { "10006869 2 18044094554076493107", "10290309 65 18197223538213209098", "10411042 1 18193555790292074370", "10940486 97 17914058852469911103", "11477941 20 18268995457054861524", "11488393 25 17328588834768797987", "12160290 23 17970326153941506009", "12788726 201 18262507113883981003", "133893 2 17760372484604335563", "13540713 5 17624712532757452523", "13757389 114 18412829058094615773", "13782708 43 17846784048878444862", "13911987 19 18190439594630663997", "14068700 675 17771901903182717103", "14508225 48 18196359532295183311", "14790565 3 17615974309460445936", "15198563 99 18412258475672768630", "15684970 41 17827362395084793418", "15876981 60 18334013934580586844", "15961568 22 17978501259555377328", "16087824 20 18410851037604271861", "16992727 255 18188470416496839983", "21796203 349 17829648219766300571", "21927370 108 18265904742105894290", "23559900 14 17834664277158171930", "23929065 36 18266997571412618400", "24771750 20 17401780622289480127", "24893989 43 16327294180437251517", "255183 313 18271541801230285555", "3380486 145 18410582803173373803", "376196 1 17541099762383700073", "4280585 95 18268136742225482478", "550186 72 18265898141331900124", "57527293 21 18201730565462209454", "5969126 39 18270389616218705406", "6700243 42 17985579799376516790", "7808743 9 18190740826362191672", "9981440 41 18048034064845565352" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63572, 10, -2 }, { 1125, 10, -2 }, { 795, 10, -2 }, { 153, 10, -2 }, { 282, 10, -1 }, { 119, 10, -1 }, { 11, 10, -2 }, { -493, 10, -2 }, { 6, 10, -1 }, { -1303, 10, -2 }, { -425, 10, -2 }, { -103, 10, -2 }, { -129, 10, -2 }, { -84, 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 { 13615, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3508, 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, 22, 47, 50, 35, 5, 32, 42, 24, 21, 11, 14, 29, 7, 53, 31, 45, 49, 27, 39, 36, 8, 18, 20, 33, 40, 41, 30, 48, 52, 23, 19, 38, 1, 13, 51, 10, 16, 4, 43, 6, 34, 44, 12, 17, 46, 9, 25, 26, 15, 2, 37, 28 } } } } }, 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 { "39", "1 -0.57", "10 0.3", "11 -0.18", "14 0.48", "15 -0.33", "16 -0.1", "17 0.3", "18 0.3", "19 -0.2", "2 -0.68", "20 -0.2", "21 0.63", "23 -0.15", "24 0.28", "25 -0.15", "26 0.69", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 0.3", "33 0.28", "4 -0.36", "41 0.1", "46 0.1", "47 0.1", "48 0.1", "49 0.1", "5 -0.66", "50 0.27", "53 0.15", "54 0.15", "55 0.15", "56 0.4", "57 0.37", "6 -0.66", "7 0.03", "8 -0.73", "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 { 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "3 30 31 32 hydrophobe", "5 7 11 15 22 23 rings", "6 22 23 25 27 28 29 rings", "6 5 9 10 11 14 15 rings", "6 6 9 12 13 17 18 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }