PC-Compounds ::= { { id { id cid 70579806 }, 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 }, element { o, o, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 20, 46, 20, 4, 5, 9, 21, 6, 22, 23, 7, 24, 25, 8, 26, 27, 8, 28, 29, 30, 31, 12, 13, 11, 17, 18, 32, 14, 33, 34, 15, 35, 16, 36, 15, 16, 39, 40, 19, 37, 38, 41, 42, 43, 20, 44, 45 }, order { single, single, double, 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, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 17, bottom 18, below 32, 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 }, conformers { { x { { -58611, 10, -4 }, { -39924, 10, -4 }, { 33112, 10, -4 }, { 42603, 10, -4 }, { 32376, 10, -4 }, { 56451, 10, -4 }, { 46265, 10, -4 }, { 55679, 10, -4 }, { 19347, 10, -4 }, { -31468, 10, -4 }, { -19661, 10, -4 }, { 14526, 10, -4 }, { 11516, 10, -4 }, { -5955, 10, -4 }, { 1875, 10, -4 }, { -1135, 10, -4 }, { -33271, 10, -4 }, { -30304, 10, -4 }, { -45874, 10, -4 }, { -47548, 10, -4 }, { 37481, 10, -4 }, { 4355, 10, -3 }, { 38575, 10, -4 }, { 2764, 10, -3 }, { 26126, 10, -4 }, { 62765, 10, -4 }, { 6125, 10, -3 }, { 50482, 10, -4 }, { 45455, 10, -4 }, { 52201, 10, -4 }, { 65689, 10, -4 }, { -40515, 10, -4 }, { -1947, 10, -3 }, { -21647, 10, -4 }, { 20503, 10, -4 }, { 15067, 10, -4 }, { -335, 10, -2 }, { -24586, 10, -4 }, { -1748, 10, -4 }, { -7119, 10, -4 }, { -22449, 10, -4 }, { -28077, 10, -4 }, { -39707, 10, -4 }, { -45513, 10, -4 }, { -54719, 10, -4 }, { -59676, 10, -4 } }, y { { 25123, 10, -4 }, { 26099, 10, -4 }, { -672, 10, -4 }, { -219, 10, -3 }, { 13988, 10, -4 }, { 3488, 10, -4 }, { 19602, 10, -4 }, { 17997, 10, -4 }, { -6369, 10, -4 }, { -16225, 10, -4 }, { -22486, 10, -4 }, { -1711, 10, -3 }, { -862, 10, -4 }, { -16838, 10, -4 }, { -22346, 10, -4 }, { -6097, 10, -4 }, { -1237, 10, -4 }, { -18738, 10, -4 }, { 5168, 10, -4 }, { 19705, 10, -4 }, { -6431, 10, -4 }, { -12774, 10, -4 }, { 2953, 10, -4 }, { 20251, 10, -4 }, { 14792, 10, -4 }, { 2819, 10, -4 }, { -2594, 10, -4 }, { 14446, 10, -4 }, { 30204, 10, -4 }, { 24304, 10, -4 }, { 2153, 10, -3 }, { -21441, 10, -4 }, { -3331, 10, -3 }, { -21572, 10, -4 }, { -21514, 10, -4 }, { 7502, 10, -4 }, { -1, 10, -4 }, { 4434, 10, -4 }, { -30728, 10, -4 }, { -1725, 10, -4 }, { -12606, 10, -4 }, { -29264, 10, -4 }, { -16413, 10, -4 }, { 474, 10, -3 }, { -276, 10, -4 }, { 34589, 10, -4 } }, z { { 4779, 10, -4 }, { -8069, 10, -4 }, { 3564, 10, -4 }, { -8452, 10, -4 }, { 8181, 10, -4 }, { -5384, 10, -4 }, { 11179, 10, -4 }, { -722, 10, -4 }, { 656, 10, -4 }, { 277, 10, -4 }, { -7536, 10, -4 }, { 8135, 10, -4 }, { -9489, 10, -4 }, { -4675, 10, -4 }, { 5471, 10, -4 }, { -12155, 10, -4 }, { -3021, 10, -4 }, { 15343, 10, -4 }, { 2874, 10, -4 }, { -956, 10, -4 }, { 11851, 10, -4 }, { -1118, 10, -3 }, { -17268, 10, -4 }, { 517, 10, -4 }, { 17163, 10, -4 }, { -14315, 10, -4 }, { 2381, 10, -4 }, { 19894, 10, -4 }, { 13831, 10, -4 }, { -8997, 10, -4 }, { 1997, 10, -4 }, { -3139, 10, -4 }, { -5659, 10, -4 }, { -18304, 10, -4 }, { 1607, 10, -3 }, { -15442, 10, -4 }, { -13928, 10, -4 }, { 549, 10, -4 }, { 11362, 10, -4 }, { -20102, 10, -4 }, { 19874, 10, -4 }, { 17386, 10, -4 }, { 20442, 10, -4 }, { 13809, 10, -4 }, { -611, 10, -4 }, { 2438, 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 "0434F65E00000001" }, { 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 { 339545, 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 { 35762, 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 { "11089746 13 18342447132503850446", "11370993 144 18335417950383249030", "11552529 35 17097501044369729682", "12107183 9 18192702363495586306", "12390115 104 18410582798456017175", "12596602 18 16660646284351596401", "12633257 1 16081375184553556979", "12892183 10 17894917287454627699", "12969540 114 16845287284835706434", "13103583 49 15140972755131020809", "13402501 40 18343300362402321449", "13544653 18 12179838416090631054", "13944108 23 17696195807583686673", "14123255 352 18413671301159930901", "14178342 30 17749115517003056739", "1420 369 8214140776370489665", "14251764 38 18266177412473286457", "14251764 75 18054514595840809625", "14341114 328 16877942762979691936", "14347329 18 18343015571220034096", "14576447 43 11383832649551427788", "14739800 52 18267846406825673320", "14790565 3 18188496890575362812", "14848178 5 8862939476812896337", "15209294 21 18334289889949503438", "15475509 8 18041577862370968646", "17834072 32 18342175549037275873", "17844677 252 18266182906104976188", "17959699 21 18342457097244604584", "193927 3 9799403460285875277", "19784866 170 18113900454968087774", "20621476 21 11891598080390009912", "20645477 56 18202009862584435631", "20739085 24 17604149208126963550", "20832881 197 18338239242098132482", "21033648 144 17345189115669949288", "21033648 29 18272081742658741264", "21279426 13 18343025471794377358", "21401589 2 18336271159228130185", "22289505 5 17988928886183393932", "23379529 103 10015279374355644437", "23559900 14 17988082175893350046", "23569914 2 17269708651567323976", "270888 7 18341049610776706761", "2838139 119 18273489070266083125", "2916195 48 18270115850612864722", "293599 30 18411420600704892774", "316301 35 8934460514031067228", "5104073 3 18040990752667695210", "59682541 35 18335154081653631617", "633830 44 18411411843604491886", "636775 72 18051971713314275328", "7808743 9 18411978066238232657", "7970288 3 8574129649834419441", "90127 26 18339366369885008850" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39985, 10, -2 }, { 1321, 10, -2 }, { 293, 10, -2 }, { 114, 10, -2 }, { 184, 10, -2 }, { 103, 10, -2 }, { 11, 10, -2 }, { 1164, 10, -2 }, { 78, 10, -2 }, { -349, 10, -2 }, { 35, 10, -2 }, { 11, 10, -2 }, { -19, 10, -2 }, { 87, 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 { 814088, 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 { 2305, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 178, 123, 47, 170, 94, 161, 40, 121, 39, 171, 114, 181, 179, 71, 62, 180, 98, 36, 182, 193, 174, 86, 17, 119, 43, 57, 67, 149, 169, 19, 53, 102, 110, 190, 12, 97, 90, 93, 33, 28, 138, 105, 9, 66, 21, 146, 184, 202, 152, 188, 107, 122, 82, 158, 130, 151, 117, 51, 46, 80, 165, 108, 116, 73, 72, 133, 157, 99, 143, 20, 168, 32, 166, 142, 204, 6, 136, 185, 84, 113, 145, 195, 29, 15, 207, 183, 134, 22, 31, 198, 2, 197, 76, 109, 34, 60, 16, 75, 54, 135, 127, 128, 111, 83, 156, 92, 101, 23, 201, 89, 30, 163, 194, 106, 50, 203, 176, 27, 175, 167, 7, 186, 18, 103, 81, 147, 192, 26, 104, 100, 196, 61, 11, 45, 155, 79, 69, 132, 115, 25, 37, 63, 150, 55, 205, 139, 199, 8, 44, 24, 14, 56, 10, 206, 70, 140, 154, 13, 112, 42, 65, 200, 4, 59, 91, 144, 189, 35, 3, 162, 159, 5, 124, 58, 187, 95, 177, 137, 118, 74, 41, 148, 153, 87, 85, 126, 129, 38, 131, 172, 78, 64, 49, 48, 191, 96, 88, 160, 68, 173, 52, 164, 77, 141, 120, 125 } } } } }, 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 { "17", "1 -0.65", "11 0.14", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "19 0.06", "2 -0.57", "20 0.66", "3 0.14", "35 0.15", "36 0.15", "39 0.15", "40 0.15", "46 0.5", "9 -0.14" } }, { 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 { 72, 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 acceptor", "1 18 hydrophobe", "1 2 acceptor", "3 1 2 20 anion", "4 10 11 17 19 hydrophobe", "6 3 4 5 6 7 8 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 20, 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 } } }