PC-Compounds ::= { { id { id cid 183135 }, 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 { o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 4, 35, 23, 55, 23, 5, 6, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 31, 32, 33, 10, 34, 13, 36, 12, 14, 37, 38, 15, 39, 40, 16, 41, 42, 23, 43, 44, 18, 45, 20, 46, 18, 21, 47, 48, 49, 20, 22, 50, 51, 52, 22, 53, 54 }, order { single, single, single, single, double, 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, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 9, ltop 7, lbottom 34, right 10, rtop 13, rbottom 36, parity any, type planar }, planar { left 15, ltop 12, lbottom 45, right 18, rtop 17, rbottom 49, parity any, type planar }, planar { left 16, ltop 13, lbottom 46, right 20, rtop 19, rbottom 52, parity any, type planar }, planar { left 21, ltop 17, lbottom 53, right 22, rtop 19, rbottom 54, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -44125, 10, -4 }, { -322, 10, -3 }, { -293, 10, -3 }, { -47844, 10, -4 }, { -36221, 10, -4 }, { -51512, 10, -4 }, { -31702, 10, -4 }, { -63027, 10, -4 }, { -20502, 10, -4 }, { -8155, 10, -4 }, { 1253, 10, -3 }, { 25303, 10, -4 }, { 3017, 10, -4 }, { 4169, 10, -4 }, { 34642, 10, -4 }, { 14907, 10, -4 }, { 47223, 10, -4 }, { 37821, 10, -4 }, { 31588, 10, -4 }, { 19883, 10, -4 }, { 40217, 10, -4 }, { 38786, 10, -4 }, { -85, 10, -3 }, { -56538, 10, -4 }, { -39099, 10, -4 }, { -27584, 10, -4 }, { -42864, 10, -4 }, { -54263, 10, -4 }, { -40177, 10, -4 }, { -28641, 10, -4 }, { -65633, 10, -4 }, { -60377, 10, -4 }, { -7192, 10, -3 }, { -22894, 10, -4 }, { -36244, 10, -4 }, { -5824, 10, -4 }, { 645, 10, -3 }, { 15193, 10, -4 }, { 30659, 10, -4 }, { 2269, 10, -3 }, { 6082, 10, -4 }, { -495, 10, -4 }, { -4624, 10, -4 }, { 10009, 10, -4 }, { 38968, 10, -4 }, { 19511, 10, -4 }, { 55243, 10, -4 }, { 52078, 10, -4 }, { 33501, 10, -4 }, { 38836, 10, -4 }, { 28034, 10, -4 }, { 14986, 10, -4 }, { 36023, 10, -4 }, { 43138, 10, -4 }, { -6652, 10, -4 } }, y { { 9862, 10, -4 }, { 1305, 10, -3 }, { 3523, 10, -3 }, { -756, 10, -4 }, { -10697, 10, -4 }, { 5239, 10, -4 }, { -17052, 10, -4 }, { 15162, 10, -4 }, { -26896, 10, -4 }, { -26418, 10, -4 }, { 29975, 10, -4 }, { 33965, 10, -4 }, { -36274, 10, -4 }, { 19335, 10, -4 }, { 22502, 10, -4 }, { -29948, 10, -4 }, { 6597, 10, -4 }, { 18015, 10, -4 }, { -28488, 10, -4 }, { -34099, 10, -4 }, { -4957, 10, -4 }, { -17016, 10, -4 }, { 23672, 10, -4 }, { -5787, 10, -4 }, { -18619, 10, -4 }, { -5525, 10, -4 }, { 1048, 10, -3 }, { -2768, 10, -4 }, { -22269, 10, -4 }, { -9192, 10, -4 }, { 18904, 10, -4 }, { 23769, 10, -4 }, { 1042, 10, -3 }, { -35416, 10, -4 }, { 14182, 10, -4 }, { -17936, 10, -4 }, { 38971, 10, -4 }, { 26201, 10, -4 }, { 41445, 10, -4 }, { 3896, 10, -3 }, { -39974, 10, -4 }, { -44986, 10, -4 }, { 16909, 10, -4 }, { 10134, 10, -4 }, { 17718, 10, -4 }, { -21625, 10, -4 }, { 10049, 10, -4 }, { 343, 10, -3 }, { 22853, 10, -4 }, { -36585, 10, -4 }, { -25626, 10, -4 }, { -42496, 10, -4 }, { -3211, 10, -4 }, { -18797, 10, -4 }, { 15834, 10, -4 } }, z { { 7334, 10, -4 }, { -10844, 10, -4 }, { -6121, 10, -4 }, { -1415, 10, -4 }, { -2798, 10, -4 }, { -15037, 10, -4 }, { 10427, 10, -4 }, { -14043, 10, -4 }, { 862, 10, -3 }, { 13861, 10, -4 }, { 18061, 10, -4 }, { 10544, 10, -4 }, { 12035, 10, -4 }, { 10868, 10, -4 }, { 8033, 10, -4 }, { 5358, 10, -4 }, { -6719, 10, -4 }, { -4199, 10, -4 }, { -14037, 10, -4 }, { -6401, 10, -4 }, { -1326, 10, -3 }, { -7547, 10, -4 }, { -272, 10, -3 }, { 296, 10, -3 }, { -9828, 10, -4 }, { -7194, 10, -4 }, { -19286, 10, -4 }, { -22, 10, -1 }, { 15031, 10, -4 }, { 17434, 10, -4 }, { -23995, 10, -4 }, { -7824, 10, -4 }, { -9771, 10, -4 }, { 227, 10, -3 }, { 3618, 10, -4 }, { 20293, 10, -4 }, { 1962, 10, -3 }, { 28014, 10, -4 }, { 1652, 10, -3 }, { 1141, 10, -4 }, { 21889, 10, -4 }, { 6375, 10, -4 }, { 16945, 10, -4 }, { 973, 10, -3 }, { 16784, 10, -4 }, { 10615, 10, -4 }, { -13351, 10, -4 }, { 2595, 10, -4 }, { -1293, 10, -3 }, { -15526, 10, -4 }, { -24014, 10, -4 }, { -11314, 10, -4 }, { -23144, 10, -4 }, { 226, 10, -3 }, { -19601, 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 "0002CB5F00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 99789, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35579, 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 { "12100795 323 17475232878424256176", "12769317 202 18409448081166568690", "12788726 201 17977669706041006775", "13402501 40 18337678623910422158", "14251757 17 18338525264516191227", "14428016 6 18341324565903196567", "144659 39 15069717761573921751", "14931854 50 18265910059707391222", "17093844 170 18337109068323757832", "20621476 13 18341338902398567946", "238918 7 18197205056863173400", "3014063 31 18410863122692956094", "3298306 158 18339357577770449179", "445580 2 18339927137794356326", "5047190 48 17544479016740464476", "508706 21 18044939214771318419", "532947 4 18410569604807263115", "550186 83 16443059504282217108", "6433294 58 18411703140917947212" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45572, 10, -2 }, { 1123, 10, -2 }, { 58, 10, -1 }, { 164, 10, -2 }, { 1371, 10, -2 }, { 107, 10, -2 }, { 7, 10, -2 }, { -349, 10, -2 }, { -576, 10, -2 }, { -397, 10, -2 }, { 172, 10, -2 }, { 21, 10, -2 }, { -3, 10, -2 }, { 31, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 85943, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 28, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 27, 108, 174, 90, 26, 34, 152, 76, 120, 136, 2, 21, 60, 141, 121, 159, 61, 87, 147, 32, 116, 8, 157, 59, 109, 42, 154, 40, 112, 160, 143, 115, 91, 101, 167, 20, 45, 85, 105, 123, 71, 117, 81, 103, 19, 22, 126, 138, 169, 67, 54, 142, 100, 72, 106, 172, 113, 137, 3, 146, 23, 46, 139, 52, 16, 119, 156, 44, 89, 28, 177, 118, 149, 102, 51, 39, 88, 127, 7, 77, 70, 1, 83, 104, 124, 92, 48, 162, 58, 153, 6, 132, 55, 68, 168, 86, 166, 35, 161, 43, 73, 74, 38, 25, 93, 36, 49, 29, 84, 111, 50, 151, 56, 131, 64, 14, 13, 78, 95, 110, 57, 114, 148, 179, 96, 98, 82, 135, 75, 41, 31, 144, 155, 94, 12, 66, 165, 62, 178, 164, 128, 11, 69, 129, 65, 47, 24, 140, 133, 176, 158, 145, 175, 37, 53, 80, 63, 18, 171, 170, 4, 99, 10, 33, 122, 150, 125, 17, 134, 9, 163, 130, 79, 107, 173, 97, 30, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.68", "10 -0.29", "12 0.14", "13 0.28", "14 0.06", "15 -0.29", "16 -0.29", "17 0.28", "18 -0.29", "19 0.28", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.66", "3 -0.57", "34 0.15", "35 0.4", "36 0.15", "4 0.28", "45 0.15", "46 0.15", "49 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "7 0.14", "9 -0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 14, 10, 0 } }, { 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 8 hydrophobe", "3 2 3 23 anion", "4 11 12 14 15 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 0, covalent-unit 1, tautomers 1 } } }