PC-Compounds ::= { { id { id cid 440946 }, 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, 64, 65, 66 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 17, 18, 17, 30, 21, 24, 21, 27, 23, 29, 19, 54, 20, 57, 22, 58, 25, 59, 26, 60, 28, 61, 29, 62, 31, 63, 32, 64, 33, 65, 34, 66, 19, 31, 20, 24, 35, 20, 36, 37, 22, 32, 25, 38, 26, 30, 39, 40, 41, 27, 42, 28, 43, 33, 44, 29, 45, 34, 46, 47, 48, 49, 50, 51, 52, 53, 55, 56 }, order { 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, 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 17, above 1, top 2, bottom 19, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 20, bottom 24, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 20, bottom 17, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 7, top 19, bottom 18, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 22, bottom 4, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 8, top 25, bottom 21, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 5, top 26, bottom 30, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 9, top 22, bottom 27, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 10, top 28, bottom 23, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 4, top 25, bottom 33, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 11, top 26, bottom 29, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 5, top 12, bottom 28, below 34, parity clockwise, 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, 64, 65, 66 }, conformers { { x { { -242, 10, -3 }, { -23955, 10, -4 }, { 20692, 10, -4 }, { 3265, 10, -3 }, { -19446, 10, -4 }, { -26786, 10, -4 }, { 2422, 10, -4 }, { 37397, 10, -4 }, { 62923, 10, -4 }, { -53631, 10, -4 }, { -49078, 10, -4 }, { -24747, 10, -4 }, { -164, 10, -2 }, { 13298, 10, -4 }, { 45237, 10, -4 }, { -5569, 10, -4 }, { -15907, 10, -4 }, { 5388, 10, -4 }, { -14638, 10, -4 }, { -4145, 10, -4 }, { 27394, 10, -4 }, { 39721, 10, -4 }, { -29552, 10, -4 }, { 12156, 10, -4 }, { 49496, 10, -4 }, { -42679, 10, -4 }, { 46423, 10, -4 }, { -40367, 10, -4 }, { -25733, 10, -4 }, { -25437, 10, -4 }, { -21758, 10, -4 }, { 17716, 10, -4 }, { 48426, 10, -4 }, { -1909, 10, -3 }, { 13066, 10, -4 }, { -10795, 10, -4 }, { -8518, 10, -4 }, { 43503, 10, -4 }, { -30078, 10, -4 }, { 1777, 10, -3 }, { 4432, 10, -4 }, { 47769, 10, -4 }, { -44683, 10, -4 }, { 52415, 10, -4 }, { -41803, 10, -4 }, { -15977, 10, -4 }, { -33113, 10, -4 }, { -19189, 10, -4 }, { -32657, 10, -4 }, { 9004, 10, -4 }, { 22646, 10, -4 }, { 41786, 10, -4 }, { 58803, 10, -4 }, { -33188, 10, -4 }, { -23961, 10, -4 }, { -19198, 10, -4 }, { 625, 10, -3 }, { 4598, 10, -3 }, { 64413, 10, -4 }, { -52127, 10, -4 }, { -58179, 10, -4 }, { -16115, 10, -4 }, { -20329, 10, -4 }, { 7196, 10, -4 }, { 46589, 10, -4 }, { -1536, 10, -4 } }, y { { 19738, 10, -4 }, { 11638, 10, -4 }, { 3872, 10, -4 }, { -11423, 10, -4 }, { -1591, 10, -3 }, { 30417, 10, -4 }, { 28199, 10, -4 }, { -1177, 10, -4 }, { -3147, 10, -4 }, { -11765, 10, -4 }, { -24424, 10, -4 }, { -12612, 10, -4 }, { 45562, 10, -4 }, { -17188, 10, -4 }, { -443, 10, -3 }, { -32362, 10, -4 }, { 2338, 10, -3 }, { 18905, 10, -4 }, { 30098, 10, -4 }, { 21419, 10, -4 }, { -8744, 10, -4 }, { -8015, 10, -4 }, { -9377, 10, -4 }, { 5327, 10, -4 }, { -759, 10, -4 }, { -10531, 10, -4 }, { -7162, 10, -4 }, { -23235, 10, -4 }, { -21647, 10, -4 }, { 5017, 10, -4 }, { 32561, 10, -4 }, { -19729, 10, -4 }, { 2355, 10, -4 }, { -34852, 10, -4 }, { 26708, 10, -4 }, { 40351, 10, -4 }, { 12223, 10, -4 }, { -18038, 10, -4 }, { -14666, 10, -4 }, { 4782, 10, -4 }, { -2409, 10, -4 }, { 10062, 10, -4 }, { -2058, 10, -4 }, { -162, 10, -2 }, { -32016, 10, -4 }, { 4884, 10, -4 }, { 9979, 10, -4 }, { 29278, 10, -4 }, { 33229, 10, -4 }, { -20402, 10, -4 }, { -29512, 10, -4 }, { 11023, 10, -4 }, { 5793, 10, -4 }, { 35493, 10, -4 }, { -39508, 10, -4 }, { -41765, 10, -4 }, { 36414, 10, -4 }, { -16, 10, -3 }, { -12753, 10, -4 }, { -19504, 10, -4 }, { -24187, 10, -4 }, { -14015, 10, -4 }, { 51244, 10, -4 }, { -24364, 10, -4 }, { 1869, 10, -4 }, { -40935, 10, -4 } }, z { { -7951, 10, -4 }, { -3275, 10, -4 }, { -6363, 10, -4 }, { 684, 10, -3 }, { -521, 10, -3 }, { 16383, 10, -4 }, { 26324, 10, -4 }, { -274, 10, -2 }, { -10037, 10, -4 }, { -14375, 10, -4 }, { 1348, 10, -3 }, { 17423, 10, -4 }, { -13319, 10, -4 }, { -23629, 10, -4 }, { 30946, 10, -4 }, { 13414, 10, -4 }, { -4474, 10, -4 }, { 4148, 10, -4 }, { 9161, 10, -4 }, { 15776, 10, -4 }, { -6293, 10, -4 }, { -15246, 10, -4 }, { -1316, 10, -3 }, { 4866, 10, -4 }, { -6248, 10, -4 }, { -5494, 10, -4 }, { 7242, 10, -4 }, { 241, 10, -3 }, { 6402, 10, -4 }, { -15727, 10, -4 }, { -1509, 10, -3 }, { -10404, 10, -4 }, { 1891, 10, -3 }, { 997, 10, -3 }, { 3427, 10, -4 }, { 8664, 10, -4 }, { 19816, 10, -4 }, { -17641, 10, -4 }, { -22754, 10, -4 }, { 14249, 10, -4 }, { 483, 10, -3 }, { -6346, 10, -4 }, { 115, 10, -3 }, { 8908, 10, -4 }, { -4017, 10, -4 }, { -21266, 10, -4 }, { -21762, 10, -4 }, { -25215, 10, -4 }, { -14229, 10, -4 }, { -3897, 10, -4 }, { -10131, 10, -4 }, { 18114, 10, -4 }, { 19433, 10, -4 }, { 11113, 10, -4 }, { 18596, 10, -4 }, { 1483, 10, -4 }, { 22806, 10, -4 }, { -31855, 10, -4 }, { -10204, 10, -4 }, { -20064, 10, -4 }, { 10063, 10, -4 }, { 21667, 10, -4 }, { -20162, 10, -4 }, { -26041, 10, -4 }, { 38229, 10, -4 }, { 15599, 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 "0006BA7200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1157007, 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 { 152482, 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 { "12553582 1 18339658826813598363", "12633257 1 18266472077510873683", "12712778 12 18044066095254080570", "12788726 201 18261109664432595282", "13402501 40 18272642476303490178", "13631057 29 18411140242804697070", "14251757 5 18187652452523133826", "14725015 67 18338215138255805667", "14840074 17 17774723194162974446", "15420108 30 17053575653966710280", "15463212 79 18044090151044359180", "161222 619 17557679620705648096", "17357779 13 18343863337855943167", "17980427 23 14764355980991672699", "20600515 1 18266201563406311911", "20764821 26 18191021403252783243", "20775530 9 17901957666122979267", "22440779 20 16695325925100584974", "23557571 272 18271813402034782774", "3027735 51 18339645534032443611", "35225 105 17614883662876192759", "469060 322 18189072957210790833", "57307002 85 18271823310725340838", "6004065 56 17914879062759134295" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6058, 10, -1 }, { 1037, 10, -2 }, { 444, 10, -2 }, { 237, 10, -2 }, { 908, 10, -2 }, { 284, 10, -2 }, { 47, 10, -2 }, { -577, 10, -2 }, { -53, 10, -2 }, { -57, 10, -1 }, { 86, 10, -2 }, { 158, 10, -2 }, { 33, 10, -2 }, { 127, 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 { 1265726, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3437, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 14, 7, 16, 8, 12, 10, 19, 6, 17, 11, 18, 20, 13, 21, 15, 3, 4, 5, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.56", "10 -0.68", "11 -0.68", "12 -0.68", "13 -0.68", "14 -0.68", "15 -0.68", "16 -0.68", "17 0.56", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.56", "22 0.28", "23 0.28", "24 0.28", "25 0.28", "26 0.28", "27 0.28", "28 0.28", "29 0.56", "3 -0.56", "30 0.28", "31 0.28", "32 0.28", "33 0.28", "34 0.28", "4 -0.56", "5 -0.56", "54 0.4", "57 0.4", "58 0.4", "59 0.4", "6 -0.68", "60 0.4", "61 0.4", "62 0.4", "63 0.4", "64 0.4", "65 0.4", "66 0.4", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 13, 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 { "30", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 12 acceptor", "1 12 donor", "1 13 acceptor", "1 13 donor", "1 14 acceptor", "1 14 donor", "1 15 acceptor", "1 15 donor", "1 16 acceptor", "1 16 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "5 1 17 18 19 20 rings", "5 4 21 22 25 27 rings", "5 5 23 26 28 29 rings" } } }, count { heavy-atom 34, atom-chiral 12, atom-chiral-def 12, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }