PC-Compounds ::= { { id { id cid 60190954 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 13, 45, 14, 18, 24, 33, 8, 10, 14, 11, 15, 18, 18, 22, 48, 9, 11, 34, 10, 12, 35, 13, 36, 37, 38, 16, 17, 39, 40, 15, 41, 42, 19, 43, 20, 44, 21, 46, 21, 47, 23, 24, 25, 26, 27, 28, 49, 29, 30, 50, 30, 51, 31, 32, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, double, double, 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, double, single, double, single, single, single, single, single, double, triple, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 11, bottom 9, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 12, bottom 10, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 13, below 36, 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 }, conformers { { x { { 31944, 10, -4 }, { -1289, 10, -4 }, { -40745, 10, -4 }, { -41643, 10, -4 }, { -22, 10, -2 }, { -19164, 10, -4 }, { -3596, 10, -3 }, { -5629, 10, -4 }, { 8464, 10, -4 }, { 8409, 10, -4 }, { -8765, 10, -4 }, { 19828, 10, -4 }, { 20603, 10, -4 }, { -5554, 10, -4 }, { -14626, 10, -4 }, { 2718, 10, -3 }, { 22735, 10, -4 }, { -32676, 10, -4 }, { 37438, 10, -4 }, { 32993, 10, -4 }, { 40347, 10, -4 }, { -45868, 10, -4 }, { 50852, 10, -4 }, { -48512, 10, -4 }, { -53011, 10, -4 }, { 59677, 10, -4 }, { -58298, 10, -4 }, { -62796, 10, -4 }, { 70518, 10, -4 }, { -65441, 10, -4 }, { 66098, 10, -4 }, { 74736, 10, -4 }, { -29648, 10, -4 }, { -13771, 10, -4 }, { 7604, 10, -4 }, { 4865, 10, -4 }, { -77, 10, -3 }, { -1204, 10, -3 }, { 19411, 10, -4 }, { 22762, 10, -4 }, { -8937, 10, -4 }, { -23116, 10, -4 }, { 25016, 10, -4 }, { 17321, 10, -4 }, { 39564, 10, -4 }, { 43079, 10, -4 }, { 35145, 10, -4 }, { -30883, 10, -4 }, { -51185, 10, -4 }, { -60415, 10, -4 }, { -68312, 10, -4 }, { 79169, 10, -4 }, { -73049, 10, -4 }, { 74188, 10, -4 }, { 63274, 10, -4 }, { 57434, 10, -4 }, { 82963, 10, -4 }, { 78131, 10, -4 }, { 66436, 10, -4 }, { -24887, 10, -4 }, { -22695, 10, -4 }, { -31943, 10, -4 } }, y { { -38021, 10, -4 }, { -42734, 10, -4 }, { -13131, 10, -4 }, { 19588, 10, -4 }, { -29881, 10, -4 }, { -12168, 10, -4 }, { 176, 10, -3 }, { -18155, 10, -4 }, { -19717, 10, -4 }, { -34249, 10, -4 }, { -6722, 10, -4 }, { -10191, 10, -4 }, { -38905, 10, -4 }, { -32988, 10, -4 }, { -22701, 10, -4 }, { -3338, 10, -4 }, { -8415, 10, -4 }, { -8079, 10, -4 }, { 5292, 10, -4 }, { 214, 10, -4 }, { 7066, 10, -4 }, { 11814, 10, -4 }, { 15909, 10, -4 }, { 20522, 10, -4 }, { 12948, 10, -4 }, { 23348, 10, -4 }, { 30368, 10, -4 }, { 22796, 10, -4 }, { 32459, 10, -4 }, { 31506, 10, -4 }, { 46993, 10, -4 }, { 2959, 10, -3 }, { 27221, 10, -4 }, { -20336, 10, -4 }, { -19846, 10, -4 }, { -41557, 10, -4 }, { -338, 10, -3 }, { 2073, 10, -4 }, { -49467, 10, -4 }, { -33611, 10, -4 }, { -17812, 10, -4 }, { -27974, 10, -4 }, { -463, 10, -3 }, { -13524, 10, -4 }, { -41402, 10, -4 }, { 10564, 10, -4 }, { 1495, 10, -4 }, { 1864, 10, -4 }, { 6688, 10, -4 }, { 37189, 10, -4 }, { 23736, 10, -4 }, { 3078, 10, -3 }, { 39183, 10, -4 }, { 53836, 10, -4 }, { 49159, 10, -4 }, { 49245, 10, -4 }, { 36154, 10, -4 }, { 19227, 10, -4 }, { 31104, 10, -4 }, { 24759, 10, -4 }, { 24812, 10, -4 }, { 37922, 10, -4 } }, z { { -11284, 10, -4 }, { 17562, 10, -4 }, { 17141, 10, -4 }, { -21106, 10, -4 }, { -1478, 10, -4 }, { 8908, 10, -4 }, { -29, 10, -4 }, { -9387, 10, -4 }, { -15497, 10, -4 }, { -10276, 10, -4 }, { -1, 10, -4 }, { -11234, 10, -4 }, { -2739, 10, -4 }, { 11401, 10, -4 }, { 18081, 10, -4 }, { -20907, 10, -4 }, { 2293, 10, -4 }, { 9297, 10, -4 }, { -17052, 10, -4 }, { 6147, 10, -4 }, { -3526, 10, -4 }, { 1201, 10, -4 }, { 423, 10, -4 }, { -9369, 10, -4 }, { 13128, 10, -4 }, { 3756, 10, -4 }, { -801, 10, -3 }, { 14486, 10, -4 }, { 7833, 10, -4 }, { 3918, 10, -4 }, { 6304, 10, -4 }, { 22223, 10, -4 }, { -22208, 10, -4 }, { -1643, 10, -3 }, { -2649, 10, -3 }, { -17656, 10, -4 }, { 6563, 10, -4 }, { -5556, 10, -4 }, { -5, 10, -3 }, { 6545, 10, -4 }, { 26064, 10, -4 }, { 22523, 10, -4 }, { -31476, 10, -4 }, { 10175, 10, -4 }, { -6278, 10, -4 }, { -2471, 10, -3 }, { 16729, 10, -4 }, { -8815, 10, -4 }, { 21779, 10, -4 }, { -16201, 10, -4 }, { 23796, 10, -4 }, { 1302, 10, -4 }, { 4981, 10, -4 }, { 9077, 10, -4 }, { -4061, 10, -4 }, { 1263, 10, -3 }, { 25252, 10, -4 }, { 23317, 10, -4 }, { 29221, 10, -4 }, { -31738, 10, -4 }, { -14105, 10, -4 }, { -22103, 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 "039670EA00000001" }, { 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 { 1112328, 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 { 56132, 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 17822858713668089395", "10369192 42 18341617057407782953", "10675989 125 18269562637166142232", "10838868 160 18343582963029521521", "10904742 38 18272083963457994256", "11112241 14 18413110533467179765", "11135609 127 18198056972633351541", "11135609 201 18411416237413785025", "11720765 8 17836370341358180094", "13726171 33 17775008977698855495", "14251764 30 8646772192199320176", "14950920 106 16009316551133933216", "15324884 4 18052857816005297502", "15803439 3 16200153235580524084", "16120349 189 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uintvec, release "2012.05.21" }, value ivec { 1, 2, 13, 20, 27, 16, 6, 32, 3, 22, 29, 17, 18, 24, 23, 15, 33, 25, 30, 28, 7, 5, 31, 8, 4, 19, 12, 21, 11, 14, 10, 26, 9 } } } } }, 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 { "41", "1 -0.68", "10 0.22", "11 0.3", "12 -0.11", "13 0.28", "14 0.57", "15 0.36", "16 -0.15", "17 -0.15", "18 0.69", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.07", "22 0.12", "23 -0.07", "24 0.08", "25 -0.15", "26 -0.2", "27 -0.15", "28 -0.15", "29 0.2", "3 -0.57", "30 -0.15", "33 0.28", "4 -0.36", "43 0.15", "44 0.15", "45 0.4", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.51", "50 0.15", "51 0.15", "53 0.15", "6 -0.66", "7 -0.55", "8 0.22", "9 0.11" } }, { 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 { 7, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 29 31 32 hydrophobe", "4 5 8 9 10 rings", "6 12 16 17 19 20 21 rings", "6 22 24 25 27 28 30 rings", "6 5 6 8 11 14 15 rings" } } }, count { heavy-atom 33, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }