PC-Compounds ::= { { id { id cid 2297467 }, 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 }, element { o, o, o, o, 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, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 29, 29, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 9, 10, 31, 32, 28, 30, 13, 28, 44, 14, 30, 45, 8, 9, 12, 10, 18, 11, 20, 13, 37, 17, 38, 17, 15, 16, 21, 25, 22, 26, 39, 23, 40, 21, 22, 29, 24, 41, 42, 43, 24, 46, 47, 48, 49, 50, 51, 52, 53, 28, 31, 33, 54, 55, 56, 32, 34, 57, 58, 35, 59, 36, 60, 36, 61, 62 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 28379, 10, -4 }, { -38768, 10, -4 }, { -20146, 10, -4 }, { -27532, 10, -4 }, { -1561, 10, -3 }, { -15272, 10, -4 }, { 26291, 10, -4 }, { 40176, 10, -4 }, { 19532, 10, -4 }, { 40884, 10, -4 }, { 5649, 10, -4 }, { 1872, 10, -3 }, { -166, 10, -3 }, { -1846, 10, -4 }, { 4081, 10, -4 }, { 5156, 10, -4 }, { 4737, 10, -4 }, { 52198, 10, -4 }, { 24465, 10, -4 }, { 52806, 10, -4 }, { 17313, 10, -4 }, { 18387, 10, -4 }, { 64344, 10, -4 }, { 64616, 10, -4 }, { -3319, 10, -4 }, { -1089, 10, -4 }, { -38417, 10, -4 }, { -23799, 10, -4 }, { 38618, 10, -4 }, { -26742, 10, -4 }, { -45135, 10, -4 }, { -39248, 10, -4 }, { -44824, 10, -4 }, { -58851, 10, -4 }, { -58541, 10, -4 }, { -65553, 10, -4 }, { 1477, 10, -4 }, { 23541, 10, -4 }, { -1083, 10, -4 }, { 52156, 10, -4 }, { 52937, 10, -4 }, { 22102, 10, -4 }, { 24004, 10, -4 }, { -20326, 10, -4 }, { -1649, 10, -3 }, { 73691, 10, -4 }, { 74185, 10, -4 }, { -11567, 10, -4 }, { 3157, 10, -4 }, { -7291, 10, -4 }, { -6597, 10, -4 }, { 6445, 10, -4 }, { -7951, 10, -4 }, { 41072, 10, -4 }, { 4043, 10, -3 }, { 45394, 10, -4 }, { -48014, 10, -4 }, { -39745, 10, -4 }, { -39419, 10, -4 }, { -64469, 10, -4 }, { -63761, 10, -4 }, { -76238, 10, -4 } }, y { { -19635, 10, -4 }, { 5941, 10, -4 }, { -21036, 10, -4 }, { 3727, 10, -3 }, { -14581, 10, -4 }, { 18549, 10, -4 }, { -13424, 10, -4 }, { -14118, 10, -4 }, { -16889, 10, -4 }, { -1796, 10, -3 }, { -1743, 10, -3 }, { -10243, 10, -4 }, { -14232, 10, -4 }, { 22923, 10, -4 }, { 29111, 10, -4 }, { 20952, 10, -4 }, { -10699, 10, -4 }, { -11917, 10, -4 }, { 31509, 10, -4 }, { -19791, 10, -4 }, { 33429, 10, -4 }, { 25271, 10, -4 }, { -13674, 10, -4 }, { -17542, 10, -4 }, { 31315, 10, -4 }, { 14336, 10, -4 }, { -17035, 10, -4 }, { -17847, 10, -4 }, { 3611, 10, -3 }, { 25733, 10, -4 }, { -5203, 10, -4 }, { 17542, 10, -4 }, { -28347, 10, -4 }, { -4648, 10, -4 }, { -27795, 10, -4 }, { -15944, 10, -4 }, { -20238, 10, -4 }, { -746, 10, -3 }, { -821, 10, -3 }, { -8903, 10, -4 }, { -22792, 10, -4 }, { 3828, 10, -3 }, { 23784, 10, -4 }, { -12107, 10, -4 }, { 9661, 10, -4 }, { -11996, 10, -4 }, { -1883, 10, -3 }, { 3835, 10, -3 }, { 3547, 10, -3 }, { 21855, 10, -4 }, { 5337, 10, -4 }, { 1119, 10, -3 }, { 21258, 10, -4 }, { 39177, 10, -4 }, { 44768, 10, -4 }, { 28042, 10, -4 }, { 23537, 10, -4 }, { 14928, 10, -4 }, { -37604, 10, -4 }, { 4485, 10, -4 }, { -36591, 10, -4 }, { -1552, 10, -3 } }, z { { -12887, 10, -4 }, { -8178, 10, -4 }, { -15146, 10, -4 }, { -6353, 10, -4 }, { 7001, 10, -4 }, { 884, 10, -4 }, { 8757, 10, -4 }, { 56, 10, -2 }, { -2901, 10, -4 }, { -7752, 10, -4 }, { -4023, 10, -4 }, { 20182, 10, -4 }, { 7453, 10, -4 }, { -45, 10, -4 }, { 10861, 10, -4 }, { -11853, 10, -4 }, { 19357, 10, -4 }, { 12574, 10, -4 }, { -1884, 10, -4 }, { -1474, 10, -3 }, { 9936, 10, -4 }, { -12778, 10, -4 }, { 5808, 10, -4 }, { -7609, 10, -4 }, { 23659, 10, -4 }, { -23708, 10, -4 }, { -1316, 10, -4 }, { -3882, 10, -4 }, { -2861, 10, -4 }, { -2241, 10, -4 }, { -3592, 10, -4 }, { 1, 10, -2 }, { 3326, 10, -4 }, { -1121, 10, -4 }, { 5797, 10, -4 }, { 3574, 10, -4 }, { -13554, 10, -4 }, { 29506, 10, -4 }, { 28205, 10, -4 }, { 23006, 10, -4 }, { -25151, 10, -4 }, { 18409, 10, -4 }, { -21971, 10, -4 }, { 15678, 10, -4 }, { 5672, 10, -4 }, { 11096, 10, -4 }, { -12607, 10, -4 }, { 22132, 10, -4 }, { 31456, 10, -4 }, { 2749, 10, -3 }, { -20807, 10, -4 }, { -31013, 10, -4 }, { -28695, 10, -4 }, { -13085, 10, -4 }, { 3598, 10, -4 }, { 109, 10, -4 }, { -2577, 10, -4 }, { 10747, 10, -4 }, { 5075, 10, -4 }, { -2885, 10, -4 }, { 9447, 10, -4 }, { 548, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00230E7B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1299395, 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 { 56025, 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 { "10032420 55 17458898232739049097", "10290309 65 17686339768308647831", "10864689 126 17760927342844840932", "1100329 8 18339083661957596841", "11513181 2 18198619041485500862", "12107698 1 18335420183935125783", "12156800 1 16628588858838974424", "12166972 35 17748548143217255942", "12422481 6 17976784839867420256", "14068700 675 18410014325164077626", "14955137 171 18343301491809629371", "15001296 14 18335138712968610797", "15297060 5 17842557344721021969", "15721738 202 18343867727565779432", "15927050 60 17764872785870616934", "15968369 153 18342731966308796108", "17909252 39 18342749532666579138", "17980427 26 17340389824350175876", "18336668 15 18260270715591144565", "18365409 1 17984708810153689073", "20609170 92 18187631549043996397", "20691752 17 17095518504724612769", "20721686 56 18263362645779050891", "20905425 154 18339081600652648917", "21033648 29 17559940070414856987", "21927370 108 18335700508451230690", "340366 18 18201717413581480367", "3411729 13 18118683455451020484", "4144715 1 18263370359894333811", "469060 322 17532096003402784950", "5081480 168 18187915222816686711", "513532 50 17630616832529969276", "59755656 215 18191871347252482757", "6823239 73 18339913853223224376" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70742, 10, -2 }, { 1333, 10, -2 }, { 505, 10, -2 }, { 166, 10, -2 }, { 297, 10, -2 }, { 465, 10, -2 }, { -21, 10, -2 }, { -1227, 10, -2 }, { 72, 10, -2 }, { -71, 10, -2 }, { -16, 10, -2 }, { -104, 10, -2 }, { 39, 10, -2 }, { 62, 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 { 1570862, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3805, 10, -1 } } } } }, 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, 239, 206, 74, 264, 125, 138, 9, 85, 38, 140, 155, 268, 200, 228, 166, 248, 73, 266, 100, 226, 199, 168, 133, 10, 209, 169, 113, 92, 221, 184, 262, 124, 141, 54, 165, 15, 117, 81, 253, 127, 238, 42, 176, 143, 174, 71, 115, 11, 272, 52, 162, 153, 8, 175, 270, 260, 188, 179, 104, 230, 164, 250, 97, 204, 201, 93, 7, 36, 265, 46, 132, 263, 210, 98, 232, 187, 49, 62, 32, 192, 167, 63, 193, 12, 170, 171, 114, 173, 110, 247, 178, 37, 240, 156, 77, 197, 5, 259, 198, 34, 76, 96, 257, 212, 65, 22, 271, 41, 102, 126, 107, 163, 144, 172, 190, 237, 146, 116, 189, 90, 142, 224, 229, 147, 6, 256, 135, 13, 182, 75, 68, 203, 208, 196, 61, 137, 87, 20, 29, 152, 216, 207, 17, 149, 53, 131, 119, 129, 16, 205, 246, 181, 80, 214, 50, 23, 25, 220, 101, 243, 180, 150, 3, 261, 254, 109, 33, 60, 269, 128, 89, 43, 217, 51, 185, 236, 227, 157, 112, 158, 45, 48, 145, 223, 273, 245, 2, 251, 218, 267, 219, 59, 40, 27, 139, 159, 4, 121, 70, 78, 123, 120, 242, 186, 249, 106, 47, 202, 277, 255, 108, 44, 161, 222, 83, 160, 55, 225, 233, 191, 231, 130, 28, 195, 18, 94, 276, 194, 30, 183, 26, 275, 69, 88, 79, 235, 99, 91, 14, 105, 64, 58, 56, 258, 57, 252, 84, 111, 19, 72, 213, 154, 24, 122, 177, 148, 95, 21, 211, 274, 67, 39, 118, 66, 103, 82, 234, 31, 151, 86, 241, 215, 35, 136, 134, 244 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.28", "10 0.14", "11 -0.15", "12 -0.15", "13 0.12", "14 0.12", "15 -0.14", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.14", "26 0.14", "27 0.09", "28 0.54", "29 0.14", "3 -0.57", "30 0.57", "31 0.08", "32 0.34", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.37", "46 0.15", "47 0.15", "5 -0.55", "59 0.15", "6 -0.55", "60 0.15", "61 0.15", "62 0.15", "9 0.14" } }, { 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 { 8, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 1 7 8 9 10 rings", "6 14 15 16 19 21 22 rings", "6 27 31 33 34 35 36 rings", "6 7 9 11 12 13 17 rings", "6 8 10 18 20 23 24 rings" } } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }