PC-Compounds ::= { { id { id cid 66602803 }, 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 }, element { 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 3, 9, 16, 7, 13, 19, 4, 5, 26, 8, 10, 11, 7, 27, 28, 7, 12, 14, 15, 9, 17, 18, 29, 30, 31, 32, 33, 34, 13, 20, 21, 35, 36, 37, 38, 39, 40, 41, 42, 43, 22, 44, 23, 45, 46, 47, 48, 24, 49, 25, 50, 23, 51, 52, 25, 53, 54 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 5, below 26, 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 }, conformers { { x { { -23467, 10, -4 }, { 17861, 10, -4 }, { -11187, 10, -4 }, { -16096, 10, -4 }, { -267, 10, -3 }, { 20314, 10, -4 }, { 11541, 10, -4 }, { -30283, 10, -4 }, { -33884, 10, -4 }, { -16487, 10, -4 }, { -7834, 10, -4 }, { 33065, 10, -4 }, { 31075, 10, -4 }, { 14589, 10, -4 }, { 22065, 10, -4 }, { -23706, 10, -4 }, { -3924, 10, -3 }, { -46673, 10, -4 }, { 1328, 10, -3 }, { 45309, 10, -4 }, { 4113, 10, -3 }, { -52053, 10, -4 }, { -55751, 10, -4 }, { 55588, 10, -4 }, { 53514, 10, -4 }, { -6737, 10, -4 }, { -7072, 10, -4 }, { -259, 10, -3 }, { -6453, 10, -4 }, { -21818, 10, -4 }, { -21658, 10, -4 }, { 2564, 10, -4 }, { -11667, 10, -4 }, { -8826, 10, -4 }, { 22669, 10, -4 }, { 10331, 10, -4 }, { 7731, 10, -4 }, { 25687, 10, -4 }, { 29255, 10, -4 }, { 12581, 10, -4 }, { -14707, 10, -4 }, { -24221, 10, -4 }, { -32316, 10, -4 }, { -36467, 10, -4 }, { -49729, 10, -4 }, { 3632, 10, -4 }, { 12889, 10, -4 }, { 20451, 10, -4 }, { 46964, 10, -4 }, { 39701, 10, -4 }, { -59247, 10, -4 }, { -65785, 10, -4 }, { 65304, 10, -4 }, { 61651, 10, -4 } }, y { { 14657, 10, -4 }, { -7951, 10, -4 }, { 746, 10, -3 }, { -5745, 10, -4 }, { 5209, 10, -4 }, { 12747, 10, -4 }, { 2945, 10, -4 }, { -6646, 10, -4 }, { 556, 10, -3 }, { -362, 10, -3 }, { -18252, 10, -4 }, { 4842, 10, -4 }, { -7283, 10, -4 }, { 15218, 10, -4 }, { 25793, 10, -4 }, { 27759, 10, -4 }, { -17221, 10, -4 }, { 7276, 10, -4 }, { -19826, 10, -4 }, { 7884, 10, -4 }, { -16735, 10, -4 }, { -15502, 10, -4 }, { -3328, 10, -4 }, { -152, 10, -3 }, { -13721, 10, -4 }, { 1396, 10, -3 }, { -2412, 10, -4 }, { 14276, 10, -4 }, { -3065, 10, -4 }, { 5571, 10, -4 }, { -11901, 10, -4 }, { -17159, 10, -4 }, { -26805, 10, -4 }, { -21245, 10, -4 }, { 18192, 10, -4 }, { 6223, 10, -4 }, { 23731, 10, -4 }, { 2396, 10, -3 }, { 32438, 10, -4 }, { 3121, 10, -3 }, { 33408, 10, -4 }, { 27071, 10, -4 }, { 33518, 10, -4 }, { -26606, 10, -4 }, { 16634, 10, -4 }, { -18208, 10, -4 }, { -28349, 10, -4 }, { -21897, 10, -4 }, { 17291, 10, -4 }, { -26212, 10, -4 }, { -23626, 10, -4 }, { -2117, 10, -4 }, { 609, 10, -4 }, { -20893, 10, -4 } }, z { { 1403, 10, -4 }, { 962, 10, -3 }, { -2284, 10, -4 }, { -941, 10, -3 }, { 10275, 10, -4 }, { -1294, 10, -4 }, { 6493, 10, -4 }, { -418, 10, -3 }, { 1706, 10, -4 }, { -24659, 10, -4 }, { -6243, 10, -4 }, { -1835, 10, -4 }, { 4752, 10, -4 }, { -15251, 10, -4 }, { 6481, 10, -4 }, { 7379, 10, -4 }, { -5025, 10, -4 }, { 6804, 10, -4 }, { 16969, 10, -4 }, { -7533, 10, -4 }, { 5895, 10, -4 }, { 198, 10, -4 }, { 6063, 10, -4 }, { -649, 10, -3 }, { 169, 10, -4 }, { -9552, 10, -4 }, { 16703, 10, -4 }, { 16456, 10, -4 }, { -28956, 10, -4 }, { -27372, 10, -4 }, { -2966, 10, -3 }, { -9348, 10, -4 }, { -11972, 10, -4 }, { 4185, 10, -4 }, { -22083, 10, -4 }, { -1971, 10, -3 }, { -15644, 10, -4 }, { 16668, 10, -4 }, { 1557, 10, -4 }, { 7351, 10, -4 }, { 4726, 10, -4 }, { 18294, 10, -4 }, { 3828, 10, -4 }, { -97, 10, -2 }, { 11375, 10, -4 }, { 21745, 10, -4 }, { 10133, 10, -4 }, { 24983, 10, -4 }, { -1267, 10, -3 }, { 10964, 10, -4 }, { -336, 10, -4 }, { 10056, 10, -4 }, { -10869, 10, -4 }, { 855, 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 "03F8473300000007" }, { 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 { 1186024, 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 { 35701, 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 { "10366900 7 15140676990455341813", "11578080 2 18121184719492392172", "12011746 2 14417851462133351511", "12107183 9 17688871930169751586", "12236239 1 18409735053590187184", "12467345 10 18410295800124970476", "12553582 1 18341035359742396070", "12592029 89 18202009793590574366", "12633257 1 16200147737647408861", "12788726 201 17488761046001587312", "128620 24 15068336813244097671", "13224815 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urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 7, 2, 9, 3, 5, 8, 6, 1, 4 } } } } }, 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 { "29", "1 -0.84", "12 -0.14", "13 0.3", "16 0.37", "17 -0.15", "18 -0.15", "19 0.35", "2 -0.04", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 0.37", "4 0.14", "44 0.15", "45 0.15", "49 0.15", "5 0.06", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 0.2", "7 0.28", "8 -0.14", "9 0.1" } }, { 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 { 28, 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 { "7", "1 1 cation", "3 4 10 11 hydrophobe", "3 6 14 15 hydrophobe", "5 1 3 4 8 9 rings", "5 2 6 7 12 13 rings", "6 12 13 20 21 24 25 rings", "6 8 9 17 18 22 23 rings" } } }, count { heavy-atom 25, 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 1 } } }