PC-Compounds ::= { { id { id cid 56642868 }, 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 }, element { br, 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, 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, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 28, 15, 17, 12, 31, 11, 8, 9, 33, 7, 11, 41, 21, 10, 11, 32, 12, 13, 34, 35, 36, 14, 18, 37, 20, 38, 16, 22, 21, 23, 19, 39, 40, 20, 42, 24, 25, 43, 45, 26, 44, 27, 46, 28, 47, 29, 48, 27, 49, 50, 30, 30, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 11, below 32, parity any, type tetrahedral }, planar { left 7, ltop -1, lbottom 6, right 21, rtop 16, rbottom 45, parity same, type planar } }, 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 }, conformers { { x { { -1049, 10, -3 }, { 32094, 10, -4 }, { -5374, 10, -3 }, { -6602, 10, -4 }, { -29885, 10, -4 }, { 5503, 10, -4 }, { 16798, 10, -4 }, { -17669, 10, -4 }, { -34298, 10, -4 }, { -18201, 10, -4 }, { -5883, 10, -4 }, { -46196, 10, -4 }, { -26728, 10, -4 }, { -50525, 10, -4 }, { 42141, 10, -4 }, { 40012, 10, -4 }, { 2828, 10, -3 }, { -31056, 10, -4 }, { 13647, 10, -4 }, { -42954, 10, -4 }, { 26839, 10, -4 }, { 5469, 10, -3 }, { 50432, 10, -4 }, { 9179, 10, -4 }, { 4511, 10, -4 }, { 65111, 10, -4 }, { 62982, 10, -4 }, { -4425, 10, -4 }, { -9093, 10, -4 }, { -13561, 10, -4 }, { -50912, 10, -4 }, { -16577, 10, -4 }, { -35316, 10, -4 }, { -9087, 10, -4 }, { -2677, 10, -3 }, { -19125, 10, -4 }, { -17375, 10, -4 }, { -59786, 10, -4 }, { 34094, 10, -4 }, { 3039, 10, -3 }, { 5767, 10, -4 }, { -25156, 10, -4 }, { -46321, 10, -4 }, { 56526, 10, -4 }, { 25994, 10, -4 }, { 48938, 10, -4 }, { 16344, 10, -4 }, { 7844, 10, -4 }, { 74888, 10, -4 }, { 71098, 10, -4 }, { -16211, 10, -4 }, { -24193, 10, -4 }, { -5793, 10, -3 }, { -40732, 10, -4 }, { -52236, 10, -4 } }, y { { -44349, 10, -4 }, { -9383, 10, -4 }, { -7, 10, -4 }, { -1684, 10, -4 }, { 13069, 10, -4 }, { 17759, 10, -4 }, { 11001, 10, -4 }, { 19665, 10, -4 }, { 12471, 10, -4 }, { 22827, 10, -4 }, { 10587, 10, -4 }, { 5932, 10, -4 }, { 18485, 10, -4 }, { 5406, 10, -4 }, { -649, 10, -4 }, { 13126, 10, -4 }, { -1853, 10, -3 }, { 17958, 10, -4 }, { -21569, 10, -4 }, { 11419, 10, -4 }, { 18625, 10, -4 }, { -5654, 10, -4 }, { 219, 10, -2 }, { -30043, 10, -4 }, { -15911, 10, -4 }, { 3118, 10, -4 }, { 16895, 10, -4 }, { -32861, 10, -4 }, { -18728, 10, -4 }, { -27204, 10, -4 }, { -13673, 10, -4 }, { 29322, 10, -4 }, { 8174, 10, -4 }, { 27964, 10, -4 }, { 29232, 10, -4 }, { 13688, 10, -4 }, { 23655, 10, -4 }, { 333, 10, -4 }, { -27771, 10, -4 }, { -14431, 10, -4 }, { 27908, 10, -4 }, { 2262, 10, -3 }, { 11004, 10, -4 }, { -16359, 10, -4 }, { 29653, 10, -4 }, { 32661, 10, -4 }, { -34417, 10, -4 }, { -9255, 10, -4 }, { -777, 10, -4 }, { 23725, 10, -4 }, { -14312, 10, -4 }, { -29298, 10, -4 }, { -17049, 10, -4 }, { -14776, 10, -4 }, { -19881, 10, -4 } }, z { { 18854, 10, -4 }, { 2661, 10, -4 }, { 5578, 10, -4 }, { 13398, 10, -4 }, { 12207, 10, -4 }, { 9861, 10, -4 }, { 6745, 10, -4 }, { 16253, 10, -4 }, { -902, 10, -4 }, { 31132, 10, -4 }, { 13105, 10, -4 }, { -4098, 10, -4 }, { -10956, 10, -4 }, { -17347, 10, -4 }, { -263, 10, -4 }, { 203, 10, -4 }, { -7593, 10, -4 }, { -24207, 10, -4 }, { -6253, 10, -4 }, { -27403, 10, -4 }, { 3858, 10, -4 }, { -3733, 10, -4 }, { -2801, 10, -4 }, { 3884, 10, -4 }, { -15148, 10, -4 }, { -6736, 10, -4 }, { -627, 10, -3 }, { 5128, 10, -4 }, { -13903, 10, -4 }, { -3765, 10, -4 }, { 851, 10, -3 }, { 11175, 10, -4 }, { 19235, 10, -4 }, { 34376, 10, -4 }, { 33483, 10, -4 }, { 37116, 10, -4 }, { -9117, 10, -4 }, { -19912, 10, -4 }, { -6535, 10, -4 }, { -17563, 10, -4 }, { 9741, 10, -4 }, { -32044, 10, -4 }, { -3772, 10, -3 }, { -4053, 10, -4 }, { 3999, 10, -4 }, { -2481, 10, -4 }, { 108, 10, -2 }, { -23066, 10, -4 }, { -9418, 10, -4 }, { -8604, 10, -4 }, { -20815, 10, -4 }, { -2942, 10, -4 }, { 16186, 10, -4 }, { 12369, 10, -4 }, { -408, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03604D3400000001" }, { 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 { 1074976, 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 { 55839, 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 { "10032420 55 17988351577363583560", "10119406 146 18057342621488582230", "10688039 33 17684941584370947234", "11135609 187 18343299266721587024", "11513181 2 17272864108378199470", "11578080 2 18043810875887307597", "11828532 37 12893919611069738733", "11991303 11 18187651361622507014", "12156800 1 17687780493566009687", "12788726 201 17346324764736173520", "13402501 40 18411423950869242867", "13583140 156 17749117685939857760", "13911987 19 18271802411213608903", "14114206 34 17631715085627436517", "14787075 74 18343861126158970639", "14931854 50 18130498665379290845", "15537594 2 17346598556380206125", "17138139 8 17845633924316205412", "17492 54 18201988907301302991", "19958102 18 18335414716304257374", "23559900 14 17915734474194842064", "3383291 50 17988922250285394430", "392239 28 18342751710521317459", "4058900 60 18261956223956042540", "4258327 124 17823716341765610924", "44802255 64 17894354393277570430", "469060 322 17896059731686309491", "550186 7 17022896822619567469" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61136, 10, -2 }, { 1264, 10, -2 }, { 422, 10, -2 }, { 221, 10, -2 }, { 1125, 10, -2 }, { 493, 10, -2 }, { -35, 10, -2 }, { -74, 10, -1 }, { 434, 10, -2 }, { -95, 10, -2 }, { -144, 10, -2 }, { -316, 10, -2 }, { -108, 10, -2 }, { 116, 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 { 1289653, 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 { 3491, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 38, 142, 67, 86, 113, 154, 34, 150, 172, 45, 183, 7, 57, 134, 174, 12, 121, 155, 122, 95, 24, 105, 131, 18, 123, 140, 158, 141, 147, 40, 11, 129, 19, 112, 97, 101, 80, 65, 133, 175, 41, 84, 3, 149, 16, 94, 145, 64, 163, 27, 180, 14, 17, 60, 176, 36, 104, 21, 62, 118, 108, 56, 138, 88, 25, 103, 49, 151, 144, 46, 137, 55, 162, 184, 13, 91, 66, 125, 181, 54, 178, 28, 143, 173, 132, 52, 153, 169, 111, 159, 68, 35, 146, 99, 156, 100, 58, 90, 78, 74, 4, 72, 31, 76, 70, 51, 117, 119, 98, 85, 23, 135, 87, 136, 32, 126, 89, 182, 20, 71, 77, 168, 30, 44, 92, 10, 161, 120, 115, 177, 139, 152, 160, 170, 116, 2, 114, 53, 48, 148, 109, 127, 83, 43, 63, 39, 167, 82, 157, 22, 47, 50, 42, 164, 171, 165, 15, 110, 37, 79, 69, 61, 166, 73, 6, 124, 107, 9, 26, 93, 29, 106, 59, 130, 81, 179, 5, 96, 8, 102, 33, 128, 75 } } } } }, 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 { "45", "1 -0.11", "11 0.57", "12 0.08", "13 -0.15", "14 -0.15", "15 0.08", "16 0.09", "17 0.42", "18 -0.15", "19 -0.14", "2 -0.36", "20 -0.15", "21 0.3", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.11", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "33 0.4", "37 0.15", "38 0.15", "4 -0.57", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.06", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.87", "50 0.15", "51 0.15", "52 0.15", "6 -0.37", "7 -0.51", "8 0.43", "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 { 1, 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 { "11", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 15 16 22 23 26 27 rings", "6 19 24 25 28 29 30 rings", "6 9 12 13 14 18 20 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }