PC-Compounds ::= { { id { id cid 63402697 }, 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 }, element { o, o, 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, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 11, 41, 11, 5, 6, 7, 16, 5, 8, 9, 11, 17, 18, 10, 19, 20, 12, 21, 22, 13, 23, 24, 25, 26, 27, 14, 28, 29, 30, 31, 32, 33, 34, 35, 15, 36, 37, 38, 39, 40 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 5, top 6, bottom 7, below 16, parity any, type tetrahedral }, tetrahedral { center 4, above 5, top 8, bottom 9, below 11, 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 }, conformers { { x { { -13765, 10, -4 }, { -14181, 10, -4 }, { 3885, 10, -4 }, { -19814, 10, -4 }, { -9785, 10, -4 }, { 1325, 10, -3 }, { 10278, 10, -4 }, { -20711, 10, -4 }, { -33591, 10, -4 }, { 2681, 10, -3 }, { -15695, 10, -4 }, { 13363, 10, -4 }, { -24783, 10, -4 }, { 35548, 10, -4 }, { 4919, 10, -3 }, { 2361, 10, -4 }, { -7945, 10, -4 }, { -14874, 10, -4 }, { 14832, 10, -4 }, { 8347, 10, -4 }, { 19403, 10, -4 }, { 3402, 10, -4 }, { -2809, 10, -3 }, { -11264, 10, -4 }, { -33226, 10, -4 }, { -41109, 10, -4 }, { -37165, 10, -4 }, { 25275, 10, -4 }, { 32153, 10, -4 }, { 4339, 10, -4 }, { 17688, 10, -4 }, { 20603, 10, -4 }, { -1791, 10, -3 }, { -2484, 10, -3 }, { -34869, 10, -4 }, { 36906, 10, -4 }, { 30573, 10, -4 }, { 48219, 10, -4 }, { 55251, 10, -4 }, { 54572, 10, -4 }, { -11088, 10, -4 } }, y { { 24651, 10, -4 }, { 17384, 10, -4 }, { -10926, 10, -4 }, { 1538, 10, -4 }, { -9334, 10, -4 }, { 863, 10, -4 }, { -24756, 10, -4 }, { 112, 10, -3 }, { -1598, 10, -4 }, { 996, 10, -4 }, { 15148, 10, -4 }, { -27835, 10, -4 }, { -12255, 10, -4 }, { 12512, 10, -4 }, { 12491, 10, -4 }, { -10416, 10, -4 }, { -7808, 10, -4 }, { -19057, 10, -4 }, { 974, 10, -4 }, { 10305, 10, -4 }, { -25849, 10, -4 }, { -32457, 10, -4 }, { 8583, 10, -4 }, { 441, 10, -3 }, { -1088, 10, -4 }, { 5655, 10, -4 }, { -11604, 10, -4 }, { 1861, 10, -4 }, { -8385, 10, -4 }, { -27625, 10, -4 }, { -3786, 10, -3 }, { -20769, 10, -4 }, { -20338, 10, -4 }, { -11395, 10, -4 }, { -15169, 10, -4 }, { 11715, 10, -4 }, { 22082, 10, -4 }, { 13561, 10, -4 }, { 20817, 10, -4 }, { 3187, 10, -4 }, { 33233, 10, -4 } }, z { { -3369, 10, -4 }, { 1803, 10, -3 }, { -1811, 10, -4 }, { 305, 10, -4 }, { 5417, 10, -4 }, { 1939, 10, -4 }, { 529, 10, -4 }, { -15197, 10, -4 }, { 6585, 10, -4 }, { -5204, 10, -4 }, { 6073, 10, -4 }, { 15129, 10, -4 }, { -21347, 10, -4 }, { -182, 10, -4 }, { -6896, 10, -4 }, { -12635, 10, -4 }, { 1614, 10, -3 }, { 4787, 10, -4 }, { 12792, 10, -4 }, { -558, 10, -4 }, { -5424, 10, -4 }, { -3201, 10, -4 }, { -18454, 10, -4 }, { -19687, 10, -4 }, { 17533, 10, -4 }, { 3262, 10, -4 }, { 3955, 10, -4 }, { -16024, 10, -4 }, { -3393, 10, -4 }, { 21304, 10, -4 }, { 15962, 10, -4 }, { 19284, 10, -4 }, { -18744, 10, -4 }, { -32266, 10, -4 }, { -18285, 10, -4 }, { 10668, 10, -4 }, { -214, 10, -3 }, { -17747, 10, -4 }, { -319, 10, -3 }, { -4825, 10, -4 }, { 555, 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 "03C772C900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 26374, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45765, 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 { "13214271 11 18339088176342154137", "13296909 8 13840252710989936119", "13380536 55 18265328400412054732", "14614273 12 18335702706572561997", "14787075 74 18196382643714416235", "15775835 57 18272939310188785380", "16945 1 18336528500176890535", "18186145 218 18335425673266982982", "20300324 65 17917432081313677700", "20510252 161 18120100734698061154", "21524375 3 18410863165927420266", "228727 97 18272078422627792039", "23402539 116 18270962465876162444", "23419403 2 17475226281386469383", "23557571 272 17983313787315789646", "305870 269 18261396590255339994", "353137 74 18412822490746390852", "4175511 71 17400931795334633722", "6992083 37 17262420817809352107", "81228 2 17541659860632006234" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29695, 10, -2 }, { 619, 10, -2 }, { 264, 10, -2 }, { 153, 10, -2 }, { 706, 10, -2 }, { 108, 10, -2 }, { 33, 10, -2 }, { -304, 10, -2 }, { 165, 10, -2 }, { 71, 10, -2 }, { -92, 10, -2 }, { -121, 10, -2 }, { 26, 10, -2 }, { -118, 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 { 553042, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1858, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 27, 92, 285, 543, 20, 330, 35, 560, 455, 146, 224, 123, 578, 372, 119, 162, 23, 421, 2, 152, 16, 134, 517, 32, 264, 28, 306, 340, 107, 239, 60, 24, 512, 416, 76, 132, 390, 103, 48, 213, 145, 442, 262, 345, 29, 4, 322, 294, 33, 514, 79, 85, 72, 116, 451, 315, 155, 113, 217, 42, 220, 50, 82, 506, 96, 15, 13, 95, 153, 3, 332, 327, 579, 74, 200, 427, 8, 83, 98, 216, 367, 12, 9, 17, 171, 18, 304, 39, 502, 498, 11, 309 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.65", "11 0.66", "2 -0.57", "4 0.06", "41 0.5" } }, { 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 { "9", "1 1 acceptor", "1 12 hydrophobe", "1 13 hydrophobe", "1 15 hydrophobe", "1 2 acceptor", "1 9 hydrophobe", "3 1 2 11 anion", "5 3 4 5 7 8 hydrophobe", "5 3 6 7 10 14 hydrophobe" } } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }