PC-Compounds ::= { { id { id cid 1346988 }, 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 }, element { cl, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 15, 9, 10, 11, 7, 9, 10, 10, 11, 26, 12, 13, 9, 11, 14, 15, 27, 16, 28, 17, 29, 18, 18, 30, 20, 31, 32, 20, 21, 22, 33, 23, 34, 24, 35, 25, 36, 25, 37, 38 }, order { single, double, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 11, right 14, rtop 17, rbottom 29, parity any, type planar }, planar { left 17, ltop 14, lbottom 31, right 20, rtop 19, rbottom 33, parity any, 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 }, conformers { { x { { -56745, 10, -4 }, { -14756, 10, -4 }, { -29729, 10, -4 }, { 15103, 10, -4 }, { -23208, 10, -4 }, { -7658, 10, -4 }, { -36927, 10, -4 }, { 827, 10, -4 }, { -13, 10, -1 }, { -20994, 10, -4 }, { 3736, 10, -4 }, { -39813, 10, -4 }, { -46995, 10, -4 }, { 11167, 10, -4 }, { -53023, 10, -4 }, { -60203, 10, -4 }, { 24963, 10, -4 }, { -63217, 10, -4 }, { 4897, 10, -3 }, { 35196, 10, -4 }, { 52951, 10, -4 }, { 58804, 10, -4 }, { 66356, 10, -4 }, { 72209, 10, -4 }, { 75985, 10, -4 }, { -6094, 10, -4 }, { -32341, 10, -4 }, { -45196, 10, -4 }, { 9484, 10, -4 }, { -68121, 10, -4 }, { 28155, 10, -4 }, { -7355, 10, -3 }, { 33219, 10, -4 }, { 45981, 10, -4 }, { 56081, 10, -4 }, { 69318, 10, -4 }, { 79709, 10, -4 }, { 86424, 10, -4 } }, y { { 3271, 10, -3 }, { 15253, 10, -4 }, { -27681, 10, -4 }, { -20547, 10, -4 }, { -5808, 10, -4 }, { -23667, 10, -4 }, { -1152, 10, -4 }, { -1673, 10, -4 }, { 3649, 10, -4 }, { -19553, 10, -4 }, { -15974, 10, -4 }, { 11986, 10, -4 }, { -9909, 10, -4 }, { 6825, 10, -4 }, { 16451, 10, -4 }, { -5445, 10, -4 }, { 2664, 10, -4 }, { 7734, 10, -4 }, { 7532, 10, -4 }, { 11311, 10, -4 }, { -5813, 10, -4 }, { 17084, 10, -4 }, { -9493, 10, -4 }, { 13402, 10, -4 }, { 114, 10, -4 }, { -33559, 10, -4 }, { 18842, 10, -4 }, { -19964, 10, -4 }, { 17428, 10, -4 }, { -12165, 10, -4 }, { -6993, 10, -4 }, { 11086, 10, -4 }, { 21794, 10, -4 }, { -13673, 10, -4 }, { 27501, 10, -4 }, { -19822, 10, -4 }, { 2088, 10, -3 }, { -2748, 10, -4 } }, z { { -6648, 10, -4 }, { 6442, 10, -4 }, { -5802, 10, -4 }, { -1633, 10, -4 }, { 202, 10, -4 }, { -233, 10, -3 }, { 629, 10, -4 }, { 1279, 10, -4 }, { 2727, 10, -4 }, { -2624, 10, -4 }, { -957, 10, -4 }, { -2807, 10, -4 }, { 4459, 10, -4 }, { 2173, 10, -4 }, { -2407, 10, -4 }, { 4859, 10, -4 }, { 1087, 10, -4 }, { 1425, 10, -4 }, { 821, 10, -4 }, { 2006, 10, -4 }, { 2738, 10, -4 }, { -2287, 10, -4 }, { 1588, 10, -4 }, { -3439, 10, -4 }, { -1501, 10, -4 }, { -4076, 10, -4 }, { -6666, 10, -4 }, { 8091, 10, -4 }, { 3901, 10, -4 }, { 8038, 10, -4 }, { -2124, 10, -4 }, { 1827, 10, -4 }, { 4139, 10, -4 }, { 5517, 10, -4 }, { -385, 10, -3 }, { 3176, 10, -4 }, { -5842, 10, -4 }, { -2379, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00148DAC00000001" }, { 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 { 1014818, 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 { 35522, 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 { "10 15 18187088326349761441", "100830 39 18410012126304885033", "10165383 225 18272374157956319753", "10411042 1 17906172112116171807", "11315181 36 17275108366102640376", "11524674 6 17131833187467019935", "11578080 2 16952513711976836655", "11719270 70 18131350783371472046", "12236239 1 18186238442162495272", "12788726 201 17774441572878041912", "13533116 47 17417816098345016590", "14251752 14 18410572890414981648", "14251764 18 18333448764071011510", "14856354 85 16443073811193098707", "14933364 13 18334577949480415368", "15021287 119 17603590754851405221", "15183329 4 18411695496092392670", "15461852 350 18343294886772050685", "15849732 13 18113338621843274780", "15927050 60 18408882953554673474", "17780758 139 11746937556443262365", "18608769 82 18339928220754369171", "19611394 137 17896616157605007859", "20281389 69 18408603677816566968", "20621476 66 18409169917704166548", "21236236 1 18342456001812075527", "21267235 1 18338801238178060267", "21279426 13 18270404884442139038", "22224240 67 14562530704344088816", "23402539 116 18272366507733231700", "23536379 177 18333731321332073176", "23559900 14 18059569256719420048", "23569943 247 11742193176776436156", "2838139 119 18341607131326775469", "3004659 81 18409450294065729944", "335352 9 18341894120930613853", "350125 39 18410854348116974976", "3545911 37 18342459252975224226", "4073 2 17968662743758138154", "4938544 92 15719381808053464031", "5104073 3 18116441345626712339", "5265222 85 18267590276809691230", "559249 180 18412823607575382190", "59755656 215 18343304730483671278", "59755656 520 17531243993328845474", "6327066 14 18189889826211747549", "6328613 192 18335985346002445884", "6669772 16 17846224323485354687", "7226269 152 18131071532501804113" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48879, 10, -2 }, { 2046, 10, -2 }, { 258, 10, -2 }, { 69, 10, -2 }, { 2076, 10, -2 }, { 6, 10, -2 }, { 0, 10, 0 }, { 891, 10, -2 }, { -58, 10, -2 }, { -313, 10, -2 }, { -56, 10, -2 }, { -19, 10, -2 }, { 4, 10, -2 }, { 27, 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 { 1060534, 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 { 2647, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, 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 { "38", "1 -0.18", "10 0.69", "11 0.62", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.03", "2 -0.57", "20 -0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.24", "6 -0.49", "7 0.12", "8 0.03", "9 0.62" } }, { 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 { 34, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 19 21 22 23 24 25 rings", "6 5 6 8 9 10 11 rings", "6 7 12 13 15 16 18 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 3 } } }