PC-Compounds ::= { { id { id cid 71299548 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, n, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 25 }, aid2 { 12, 16, 15, 19, 16, 21, 13, 42, 17, 43, 18, 44, 19, 45, 20, 46, 22, 47, 24, 14, 24, 38, 13, 15, 26, 14, 27, 19, 28, 22, 29, 17, 30, 18, 31, 20, 32, 33, 21, 34, 23, 35, 36, 37, 39, 40, 41, 25, 48, 49, 50 }, order { 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 13, bottom 15, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 12, bottom 14, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 19, bottom 13, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 12, bottom 22, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 17, bottom 3, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 5, top 18, bottom 16, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 17, bottom 20, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 7, bottom 14, below 33, parity any, type tetrahedral }, tetrahedral { center 20, above 8, top 18, bottom 21, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 23, bottom 20, below 35, 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 }, conformers { { x { { -2499, 10, -4 }, { 23611, 10, -4 }, { -21818, 10, -4 }, { 25764, 10, -4 }, { -14761, 10, -4 }, { -38064, 10, -4 }, { 40154, 10, -4 }, { -4796, 10, -3 }, { 16688, 10, -4 }, { 19048, 10, -4 }, { 17366, 10, -4 }, { 8601, 10, -4 }, { 17139, 10, -4 }, { 25565, 10, -4 }, { 16135, 10, -4 }, { -14133, 10, -4 }, { -22707, 10, -4 }, { -2898, 10, -3 }, { 32854, 10, -4 }, { -36288, 10, -4 }, { -27049, 10, -4 }, { 24928, 10, -4 }, { -34251, 10, -4 }, { 1483, 10, -3 }, { 5827, 10, -4 }, { 4882, 10, -4 }, { 10614, 10, -4 }, { 3317, 10, -3 }, { 8755, 10, -4 }, { -11244, 10, -4 }, { -30672, 10, -4 }, { -2117, 10, -3 }, { 40211, 10, -4 }, { -39816, 10, -4 }, { -18654, 10, -4 }, { 29986, 10, -4 }, { 32661, 10, -4 }, { 12774, 10, -4 }, { -42086, 10, -4 }, { -2721, 10, -3 }, { -38713, 10, -4 }, { 30793, 10, -4 }, { -11061, 10, -4 }, { -41987, 10, -4 }, { 47515, 10, -4 }, { -45107, 10, -4 }, { 22449, 10, -4 }, { -4421, 10, -4 }, { 6116, 10, -4 }, { 9122, 10, -4 } }, y { { 3843, 10, -4 }, { 8875, 10, -4 }, { 11183, 10, -4 }, { 7448, 10, -4 }, { 8476, 10, -4 }, { -7915, 10, -4 }, { -767, 10, -3 }, { 1907, 10, -4 }, { 39107, 10, -4 }, { -34691, 10, -4 }, { -18056, 10, -4 }, { 1081, 10, -3 }, { 539, 10, -4 }, { -8074, 10, -4 }, { 18041, 10, -4 }, { 12089, 10, -4 }, { 8399, 10, -4 }, { -5422, 10, -4 }, { 716, 10, -4 }, { -6344, 10, -4 }, { -1953, 10, -4 }, { 29546, 10, -4 }, { -1481, 10, -4 }, { -30533, 10, -4 }, { -3884, 10, -3 }, { 18063, 10, -4 }, { -5858, 10, -4 }, { -13511, 10, -4 }, { 22419, 10, -4 }, { 22606, 10, -4 }, { 15806, 10, -4 }, { -13103, 10, -4 }, { 7047, 10, -4 }, { -1659, 10, -3 }, { -8965, 10, -4 }, { 34285, 10, -4 }, { 26307, 10, -4 }, { -15452, 10, -4 }, { 6172, 10, -4 }, { 1215, 10, -4 }, { -11164, 10, -4 }, { 766, 10, -4 }, { 17415, 10, -4 }, { -16687, 10, -4 }, { -2379, 10, -4 }, { 11197, 10, -4 }, { 46398, 10, -4 }, { -351, 10, -2 }, { -49269, 10, -4 }, { -38359, 10, -4 } }, z { { -176, 10, -4 }, { -13811, 10, -4 }, { 11376, 10, -4 }, { 2211, 10, -3 }, { -24622, 10, -4 }, { -21691, 10, -4 }, { -15589, 10, -4 }, { 2158, 10, -4 }, { 555, 10, -3 }, { 13241, 10, -4 }, { -2959, 10, -4 }, { 5566, 10, -4 }, { 13093, 10, -4 }, { 3589, 10, -4 }, { -5726, 10, -4 }, { -653, 10, -4 }, { -128, 10, -2 }, { -10997, 10, -4 }, { -6647, 10, -4 }, { 2439, 10, -4 }, { 13882, 10, -4 }, { -861, 10, -4 }, { 27313, 10, -4 }, { 2482, 10, -4 }, { -6266, 10, -4 }, { 12927, 10, -4 }, { 19168, 10, -4 }, { 9346, 10, -4 }, { -12547, 10, -4 }, { -1845, 10, -4 }, { -14202, 10, -4 }, { -11589, 10, -4 }, { -1569, 10, -4 }, { 4046, 10, -4 }, { 14752, 10, -4 }, { -9344, 10, -4 }, { 6146, 10, -4 }, { -11643, 10, -4 }, { 27413, 10, -4 }, { 35263, 10, -4 }, { 2977, 10, -3 }, { 27069, 10, -4 }, { -25594, 10, -4 }, { -20203, 10, -4 }, { -19104, 10, -4 }, { 234, 10, -3 }, { 8415, 10, -4 }, { -5511, 10, -4 }, { -2991, 10, -4 }, { -16684, 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 "043FF1DC00000001" }, { 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 { 646843, 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 { 96543, 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 { "10064457 181 18125187014836598715", "10366900 7 18114186328312907039", "11578080 2 17701796843989776089", "11582403 64 15947310683775538133", "12553582 1 18339366240719381418", "12596599 1 17918276458682762455", "12788726 201 17255670903262572960", "13140716 1 18264204897070674226", "13149001 5 18124622991879377132", "13224815 77 17895191172786113645", "13583140 156 18267327399231640649", "14178342 30 18270102527123347793", "14787075 74 16838214259672954259", "14866123 147 10440133905533412597", "15209289 33 18130799953224610718", "15635459 17 17822296781748517411", "16945 1 18409164415581924712", "17138139 8 17195133347905702247", "1813 80 17916325856804947300", "20645477 70 18261390083195380649", "21452121 199 17972310716737647914", "2255824 54 18413389856131940280", "23419403 2 16813261857320706280", "23557571 272 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2556, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 66, 112, 27, 29, 55, 70, 30, 73, 106, 78, 60, 82, 35, 96, 63, 81, 47, 26, 76, 117, 127, 110, 121, 50, 77, 90, 100, 103, 124, 72, 31, 46, 68, 113, 88, 51, 97, 41, 92, 91, 83, 32, 123, 93, 99, 49, 3, 129, 80, 116, 84, 101, 58, 122, 104, 36, 53, 74, 23, 59, 111, 13, 109, 62, 44, 79, 25, 86, 130, 21, 89, 115, 19, 11, 5, 128, 56, 87, 105, 28, 43, 94, 38, 118, 120, 119, 126, 95, 40, 37, 18, 4, 15, 39, 9, 98, 16, 61, 108, 54, 42, 10, 20, 52, 45, 34, 69, 102, 114, 24, 14, 6, 67, 57, 7, 2, 64, 71, 65, 75, 48, 85, 125, 12, 8, 107, 17, 22, 33 } } } } }, 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 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2 12 13 14 15 19 rings", "6 3 16 17 18 20 21 rings" } } }, count { heavy-atom 25, atom-chiral 10, atom-chiral-def 9, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }