PC-Compounds ::= { { id { id cid 16398669 }, 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, 56, 57, 58, 59, 60, 61, 62, 63 }, element { o, o, o, o, o, n, 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, 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 }, charge { { aid 4, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 15, 16, 30, 33, 9, 9, 10, 11, 16, 15, 18, 21, 13, 20, 42, 29, 12, 15, 36, 13, 19, 37, 14, 38, 39, 14, 17, 18, 20, 22, 40, 41, 23, 24, 26, 25, 43, 44, 27, 45, 29, 46, 31, 49, 30, 47, 48, 28, 50, 28, 51, 52, 32, 53, 54, 32, 55, 56, 34, 35, 57, 58, 59, 60, 61, 62, 63 }, order { double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 12, bottom 15, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 13, bottom 19, below 37, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 23934, 10, -4 }, { -73, 10, -2 }, { 46698, 10, -4 }, { -65705, 10, -4 }, { -47714, 10, -4 }, { -2968, 10, -4 }, { 17059, 10, -4 }, { -29, 10, -3 }, { -53229, 10, -4 }, { 853, 10, -4 }, { -814, 10, -3 }, { -1048, 10, -4 }, { -2811, 10, -4 }, { 676, 10, -4 }, { 15299, 10, -4 }, { -2045, 10, -4 }, { 5459, 10, -4 }, { 5519, 10, -4 }, { -23281, 10, -4 }, { 4753, 10, -4 }, { 29856, 10, -4 }, { 10325, 10, -4 }, { -31211, 10, -4 }, { -29143, 10, -4 }, { 35541, 10, -4 }, { 8707, 10, -4 }, { 14313, 10, -4 }, { 13511, 10, -4 }, { -45102, 10, -4 }, { 37695, 10, -4 }, { -43035, 10, -4 }, { -51014, 10, -4 }, { 4913, 10, -3 }, { 3591, 10, -3 }, { 58797, 10, -4 }, { -513, 10, -3 }, { -3928, 10, -4 }, { 5604, 10, -4 }, { -11288, 10, -4 }, { 8663, 10, -4 }, { -824, 10, -4 }, { -1864, 10, -4 }, { 28345, 10, -4 }, { 37017, 10, -4 }, { 11013, 10, -4 }, { -2661, 10, -3 }, { 45175, 10, -4 }, { 29083, 10, -4 }, { -23035, 10, -4 }, { 8087, 10, -4 }, { 18079, 10, -4 }, { 16664, 10, -4 }, { 41975, 10, -4 }, { 27937, 10, -4 }, { -47634, 10, -4 }, { -61801, 10, -4 }, { 53866, 10, -4 }, { 37605, 10, -4 }, { 30225, 10, -4 }, { 29595, 10, -4 }, { 61146, 10, -4 }, { 68128, 10, -4 }, { 54615, 10, -4 } }, y { { 7632, 10, -4 }, { 2972, 10, -3 }, { 1564, 10, -3 }, { 8513, 10, -4 }, { 11577, 10, -4 }, { 11985, 10, -4 }, { 26563, 10, -4 }, { -22249, 10, -4 }, { 8548, 10, -4 }, { 8944, 10, -4 }, { 157, 10, -3 }, { -5617, 10, -4 }, { -11663, 10, -4 }, { -1521, 10, -3 }, { 1383, 10, -3 }, { 25258, 10, -4 }, { -28576, 10, -4 }, { 34178, 10, -4 }, { 1603, 10, -4 }, { -3276, 10, -3 }, { 33402, 10, -4 }, { -37593, 10, -4 }, { 5029, 10, -4 }, { -1804, 10, -4 }, { 36739, 10, -4 }, { -45542, 10, -4 }, { -50403, 10, -4 }, { -54294, 10, -4 }, { 5047, 10, -4 }, { 24389, 10, -4 }, { -1785, 10, -4 }, { 1641, 10, -4 }, { 388, 10, -3 }, { -3114, 10, -4 }, { -5078, 10, -4 }, { 15411, 10, -4 }, { 4128, 10, -4 }, { -8022, 10, -4 }, { -6761, 10, -4 }, { 43249, 10, -4 }, { 36855, 10, -4 }, { -22401, 10, -4 }, { 42605, 10, -4 }, { 27323, 10, -4 }, { -34707, 10, -4 }, { 7629, 10, -4 }, { 41769, 10, -4 }, { 43784, 10, -4 }, { -4502, 10, -4 }, { -48591, 10, -4 }, { -57388, 10, -4 }, { -64294, 10, -4 }, { 27423, 10, -4 }, { 19815, 10, -4 }, { -444, 10, -3 }, { 1548, 10, -4 }, { 6675, 10, -4 }, { -13388, 10, -4 }, { 1794, 10, -4 }, { -35, 10, -2 }, { -14144, 10, -4 }, { 271, 10, -4 }, { -7974, 10, -4 } }, z { { 21751, 10, -4 }, { -1445, 10, -3 }, { -4945, 10, -4 }, { 9004, 10, -4 }, { 21204, 10, -4 }, { 219, 10, -4 }, { 9995, 10, -4 }, { -13106, 10, -4 }, { 10348, 10, -4 }, { 14307, 10, -4 }, { -9067, 10, -4 }, { 19099, 10, -4 }, { -4856, 10, -4 }, { 7954, 10, -4 }, { 15584, 10, -4 }, { -4273, 10, -4 }, { 7603, 10, -4 }, { 531, 10, -3 }, { -10427, 10, -4 }, { -5736, 10, -4 }, { 10782, 10, -4 }, { 17277, 10, -4 }, { 493, 10, -4 }, { -22588, 10, -4 }, { -2946, 10, -4 }, { -984, 10, -3 }, { 13296, 10, -4 }, { -58, 10, -4 }, { -757, 10, -4 }, { -1161, 10, -3 }, { -23839, 10, -4 }, { -12923, 10, -4 }, { -12543, 10, -4 }, { -15315, 10, -4 }, { -4948, 10, -4 }, { 20871, 10, -4 }, { -18894, 10, -4 }, { 2746, 10, -3 }, { 22887, 10, -4 }, { 98, 10, -4 }, { 13814, 10, -4 }, { -23091, 10, -4 }, { 16548, 10, -4 }, { 16414, 10, -4 }, { 27726, 10, -4 }, { 9965, 10, -4 }, { -1449, 10, -4 }, { -8293, 10, -4 }, { -3116, 10, -3 }, { -20233, 10, -4 }, { 20722, 10, -4 }, { -2929, 10, -4 }, { -21236, 10, -4 }, { -13403, 10, -4 }, { -33313, 10, -4 }, { -14267, 10, -4 }, { -22037, 10, -4 }, { -18729, 10, -4 }, { -2328, 10, -3 }, { -6378, 10, -4 }, { -10607, 10, -4 }, { -288, 10, -3 }, { 4757, 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 "00FA394D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1002628, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 71358, 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 { "10190108 129 18265073370087595369", "10675989 125 18272375273814997000", "11488393 25 18189327966287864923", "11578080 2 17975151030266450212", "12160290 23 17613696525046276923", "12788726 201 16606864429404341667", "13135754 10 17317334147989455451", "133893 2 18268970039332752423", "13692114 37 18119820350991742523", "14725015 67 18340487773372776532", "14790565 3 18411705417177248325", "15082195 135 17975659876606268397", "15775530 1 17767682033473536688", "15876981 60 16965213994912701718", "1813 80 17840298931259632591", "20101258 96 17618782453350833067", "20505436 4 17988930020186642173", "20691752 17 18339066185719761076", "20739085 24 17985527971663887371", "20775438 99 17768219634809812382", "21304303 282 11019388465374445219", "21927370 108 17470735407811247922", "3027735 51 18266470797884289532", "3383291 50 18335983091529880506", "3729539 64 18409169888045590734", "59444896 2 17272602467259787746", "6669772 16 18266442373780090424", "6679774 75 18187348944585917138", "6786 2 18265902530302816091", "70251023 43 17697339320813722238" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67101, 10, -2 }, { 968, 10, -2 }, { 629, 10, -2 }, { 209, 10, -2 }, { 721, 10, -2 }, { 841, 10, -2 }, { 11, 10, -2 }, { -672, 10, -2 }, { -223, 10, -2 }, { -651, 10, -2 }, { 126, 10, -2 }, { 88, 10, -2 }, { 5, 10, -2 }, { -64, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1464368, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 363, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 57, 94, 116, 75, 47, 39, 97, 48, 102, 46, 71, 54, 76, 95, 66, 100, 78, 2, 88, 115, 34, 118, 31, 77, 84, 16, 65, 7, 17, 23, 104, 74, 120, 26, 86, 49, 21, 105, 119, 64, 33, 111, 80, 29, 68, 93, 90, 58, 14, 25, 15, 10, 19, 30, 44, 110, 91, 11, 117, 92, 67, 89, 5, 85, 113, 4, 99, 27, 82, 103, 55, 96, 56, 69, 43, 22, 121, 36, 60, 40, 122, 12, 59, 70, 13, 53, 123, 81, 79, 37, 114, 109, 20, 52, 8, 50, 87, 18, 106, 101, 83, 61, 3, 9, 41, 98, 38, 112, 35, 28, 62, 63, 108, 107, 42, 45, 73, 24, 6, 72, 32, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "10 0.36", "11 0.62", "12 0.18", "13 -0.33", "14 -0.18", "15 0.57", "16 0.57", "18 0.36", "19 -0.14", "2 -0.57", "20 -0.15", "21 0.3", "22 -0.15", "23 -0.15", "24 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.13", "3 -0.56", "30 0.28", "31 -0.15", "32 -0.15", "33 0.28", "4 -0.52", "42 0.27", "45 0.15", "46 0.15", "49 0.15", "5 -0.52", "50 0.15", "51 0.15", "52 0.15", "55 0.15", "56 0.15", "6 -0.66", "7 -0.66", "8 0.03", "9 0.91" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 78, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 8 cation", "1 8 donor", "3 33 34 35 hydrophobe", "5 8 13 14 17 20 rings", "6 17 20 22 26 27 28 rings", "6 19 23 24 29 31 32 rings", "6 6 10 11 12 13 14 rings", "6 6 7 10 15 16 18 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }