PC-Compounds ::= { { id { id cid 71152469 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26 }, aid2 { 17, 51, 17, 22, 52, 22, 6, 8, 10, 27, 7, 28, 29, 9, 30, 31, 11, 32, 33, 12, 34, 35, 15, 16, 13, 36, 37, 14, 17, 38, 22, 39, 40, 20, 21, 18, 41, 19, 42, 23, 43, 23, 44, 24, 45, 25, 46, 47, 26, 48, 26, 49, 50 }, order { single, single, double, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 10, below 27, parity any, type tetrahedral }, tetrahedral { center 12, above 9, top 14, bottom 17, below 38, 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 }, conformers { { x { { -27047, 10, -4 }, { -36866, 10, -4 }, { -6038, 10, -4 }, { -2662, 10, -4 }, { 20302, 10, -4 }, { 14883, 10, -4 }, { 263, 10, -4 }, { 1884, 10, -3 }, { -9656, 10, -4 }, { 3466, 10, -3 }, { 23748, 10, -4 }, { -24218, 10, -4 }, { 16143, 10, -4 }, { -32963, 10, -4 }, { 3719, 10, -3 }, { 45272, 10, -4 }, { -3014, 10, -3 }, { 50333, 10, -4 }, { 58415, 10, -4 }, { -4317, 10, -3 }, { -30794, 10, -4 }, { 1642, 10, -4 }, { 60946, 10, -4 }, { -5121, 10, -3 }, { -38832, 10, -4 }, { -4904, 10, -3 }, { 14432, 10, -4 }, { 2113, 10, -3 }, { 15986, 10, -4 }, { -212, 10, -3 }, { -815, 10, -4 }, { 8258, 10, -4 }, { 23832, 10, -4 }, { -8805, 10, -4 }, { -6752, 10, -4 }, { 34395, 10, -4 }, { 22866, 10, -4 }, { -24151, 10, -4 }, { 20763, 10, -4 }, { 16856, 10, -4 }, { 29008, 10, -4 }, { 43798, 10, -4 }, { 52304, 10, -4 }, { 66682, 10, -4 }, { -44984, 10, -4 }, { -23059, 10, -4 }, { 71179, 10, -4 }, { -59161, 10, -4 }, { -37171, 10, -4 }, { -55304, 10, -4 }, { -30841, 10, -4 }, { -15471, 10, -4 } }, y { { -34913, 10, -4 }, { -30287, 10, -4 }, { 31098, 10, -4 }, { 32154, 10, -4 }, { -3641, 10, -4 }, { -17812, 10, -4 }, { -1861, 10, -3 }, { 593, 10, -3 }, { -12524, 10, -4 }, { -4814, 10, -4 }, { 20326, 10, -4 }, { -12743, 10, -4 }, { 28206, 10, -4 }, { -2262, 10, -4 }, { -7422, 10, -4 }, { -3277, 10, -4 }, { -26669, 10, -4 }, { -8492, 10, -4 }, { -4348, 10, -4 }, { 3894, 10, -4 }, { 1221, 10, -4 }, { 30533, 10, -4 }, { -6955, 10, -4 }, { 13533, 10, -4 }, { 10859, 10, -4 }, { 17015, 10, -4 }, { 525, 10, -4 }, { -22451, 10, -4 }, { -24146, 10, -4 }, { -29195, 10, -4 }, { -13792, 10, -4 }, { 6502, 10, -4 }, { 18, 10, -2 }, { -17869, 10, -4 }, { -2113, 10, -4 }, { 20542, 10, -4 }, { 25642, 10, -4 }, { -10473, 10, -4 }, { 38068, 10, -4 }, { 2306, 10, -3 }, { -865, 10, -3 }, { -1534, 10, -4 }, { -10528, 10, -4 }, { -3219, 10, -4 }, { 1259, 10, -4 }, { -3499, 10, -4 }, { -7805, 10, -4 }, { 18322, 10, -4 }, { 13546, 10, -4 }, { 24513, 10, -4 }, { -43877, 10, -4 }, { 32756, 10, -4 } }, z { { -14262, 10, -4 }, { 5663, 10, -4 }, { 5912, 10, -4 }, { -16569, 10, -4 }, { -2742, 10, -4 }, { -5891, 10, -4 }, { -10481, 10, -4 }, { -14804, 10, -4 }, { -503, 10, -4 }, { 2229, 10, -4 }, { -12546, 10, -4 }, { -5661, 10, -4 }, { -1897, 10, -4 }, { 956, 10, -4 }, { 15696, 10, -4 }, { -669, 10, -3 }, { -3905, 10, -4 }, { 20245, 10, -4 }, { -2143, 10, -4 }, { -6287, 10, -4 }, { 14287, 10, -4 }, { -5235, 10, -4 }, { 11324, 10, -4 }, { -201, 10, -4 }, { 20375, 10, -4 }, { 13131, 10, -4 }, { 5528, 10, -4 }, { -13645, 10, -4 }, { 3015, 10, -4 }, { -12023, 10, -4 }, { -20263, 10, -4 }, { -17607, 10, -4 }, { -23655, 10, -4 }, { 9044, 10, -4 }, { 1294, 10, -4 }, { -10056, 10, -4 }, { -22113, 10, -4 }, { -16413, 10, -4 }, { -654, 10, -4 }, { 7743, 10, -4 }, { 22742, 10, -4 }, { -17292, 10, -4 }, { 30729, 10, -4 }, { -9097, 10, -4 }, { -16673, 10, -4 }, { 20268, 10, -4 }, { 14861, 10, -4 }, { -5839, 10, -4 }, { 30766, 10, -4 }, { 17873, 10, -4 }, { -13051, 10, -4 }, { 3789, 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 "043DB35500000004" }, { 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 { 574188, 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 { 40713, 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 { "10675989 125 16242911777806096636", "11646440 116 18202009806881470225", "12166972 35 18342169016349742761", "12422481 6 18267308633965525560", "12507557 5 18410576206013721979", "12633257 1 18335424564621958799", "12788726 201 18115313263544647480", "13103583 49 18333448750959574626", "13140716 1 18410856602642424500", "13583140 156 17894357683317542971", "13965767 371 18127137363817505547", "14068700 675 18056179496767888775", "14117953 113 18267589013804859885", "14251757 17 13696137445831321218", "14466204 15 18409445877732008958", "14840074 17 18408892815083531440", "14950920 106 17604734251486841881", "15003188 8 18341612560355334895", "15238133 3 18115037319994762230", "15537594 2 18040724662326680316", "1601671 61 18412548700115142870", "16110190 28 18409169926241632904", "16728300 4 17460865195086039051", "19078846 21 18336549403925216742", "20600515 1 18201166493936664068", "21298829 104 18127977404362046897", "2132832 1 18055337283450255127", "23557571 272 17632303401325021951", "23559900 14 17916883334964986158", "339767 52 18408605829357701736", "4409770 3 17970892389302485125", "5104073 3 18336264651809169312", "513202 73 17827355480403762866", "5895379 119 17916887775665666536", "6009941 240 16081925923709344501", "6328613 192 18342742961989478856", "653340 110 18054232016213394016", "7064713 232 18130795511970158945" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51159, 10, -2 }, { 1253, 10, -2 }, { 369, 10, -2 }, { 167, 10, -2 }, { 629, 10, -2 }, { 83, 10, -2 }, { 54, 10, -2 }, { -171, 10, -2 }, { 538, 10, -2 }, { -311, 10, -2 }, { -134, 10, -2 }, { 34, 10, -2 }, { 19, 10, -2 }, { -195, 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 { 1058377, 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 { 2894, 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 { 4, 145, 23, 99, 190, 187, 63, 88, 206, 120, 70, 22, 150, 74, 266, 16, 214, 269, 33, 90, 11, 129, 158, 246, 151, 110, 140, 201, 47, 95, 165, 152, 167, 245, 19, 199, 77, 66, 124, 162, 122, 155, 237, 225, 30, 92, 104, 80, 223, 232, 169, 62, 53, 239, 29, 226, 267, 170, 94, 84, 179, 1, 115, 114, 10, 193, 31, 253, 180, 9, 181, 17, 148, 3, 85, 44, 13, 50, 37, 128, 215, 83, 72, 59, 21, 125, 143, 197, 14, 106, 98, 34, 146, 100, 113, 210, 55, 236, 198, 26, 41, 107, 260, 81, 8, 141, 58, 144, 186, 103, 116, 258, 220, 139, 86, 89, 255, 219, 61, 178, 73, 15, 251, 156, 133, 168, 173, 137, 91, 259, 18, 130, 20, 224, 213, 211, 262, 157, 48, 102, 71, 257, 183, 75, 188, 96, 49, 105, 222, 228, 87, 247, 217, 117, 270, 43, 254, 25, 78, 5, 119, 56, 54, 240, 234, 161, 136, 76, 132, 36, 127, 6, 126, 45, 235, 38, 252, 195, 212, 233, 101, 108, 238, 7, 160, 131, 172, 67, 218, 57, 250, 35, 230, 65, 134, 82, 46, 200, 79, 205, 32, 202, 40, 24, 138, 175, 176, 194, 52, 121, 60, 174, 159, 42, 12, 248, 182, 177, 256, 208, 209, 27, 142, 112, 153, 2, 189, 227, 109, 28, 221, 164, 191, 118, 249, 268, 93, 192, 272, 196, 263, 111, 154, 261, 229, 184, 69, 166, 147, 244, 163, 123, 264, 243, 207, 39, 68, 241, 216, 231, 265, 185, 242, 171, 204, 64, 51, 97, 203, 271, 149, 135 } } } } }, 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 { "33", "1 -0.65", "10 -0.14", "12 0.2", "13 0.06", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.66", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.66", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.65", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.14", "50 0.15", "51 0.5", "52 0.5" } }, { 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 { 11, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 1 2 17 anion", "3 3 4 22 anion", "6 10 15 16 18 19 23 rings", "6 14 20 21 24 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }