PC-Compounds ::= { { id { id cid 44143082 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 18, 48, 6, 7, 13, 10, 14, 31, 8, 13, 9, 17, 38, 8, 11, 15, 16, 26, 9, 12, 11, 12, 27, 28, 29, 18, 19, 30, 32, 33, 34, 35, 36, 37, 20, 39, 40, 41, 42, 43, 44, 45, 21, 22, 23, 46, 24, 47, 25, 49, 25, 50, 51 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, 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, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 3, top 18, bottom 19, below 30, 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 }, conformers { { x { { -36299, 10, -4 }, { -21881, 10, -4 }, { -2142, 10, -3 }, { 246, 10, -4 }, { 18761, 10, -4 }, { -17159, 10, -4 }, { -35714, 10, -4 }, { -3323, 10, -4 }, { 4717, 10, -4 }, { -15449, 10, -4 }, { -23605, 10, -4 }, { -1538, 10, -4 }, { -11112, 10, -4 }, { -35558, 10, -4 }, { -3982, 10, -3 }, { -38651, 10, -4 }, { 27191, 10, -4 }, { -41647, 10, -4 }, { -38358, 10, -4 }, { 41671, 10, -4 }, { 4808, 10, -3 }, { 48693, 10, -4 }, { 61514, 10, -4 }, { 62127, 10, -4 }, { 68536, 10, -4 }, { -41897, 10, -4 }, { -34395, 10, -4 }, { 4253, 10, -4 }, { -12076, 10, -4 }, { -40255, 10, -4 }, { -15296, 10, -4 }, { -34416, 10, -4 }, { -50535, 10, -4 }, { -37779, 10, -4 }, { -33205, 10, -4 }, { -35773, 10, -4 }, { -49342, 10, -4 }, { 22836, 10, -4 }, { 25036, 10, -4 }, { 25537, 10, -4 }, { -52509, 10, -4 }, { -3961, 10, -3 }, { -33764, 10, -4 }, { -49129, 10, -4 }, { -34328, 10, -4 }, { 42713, 10, -4 }, { 43808, 10, -4 }, { -40523, 10, -4 }, { 66504, 10, -4 }, { 67594, 10, -4 }, { 78993, 10, -4 } }, y { { -3713, 10, -3 }, { 23807, 10, -4 }, { -25389, 10, -4 }, { 25519, 10, -4 }, { 1513, 10, -4 }, { 10971, 10, -4 }, { 27943, 10, -4 }, { 12305, 10, -4 }, { 803, 10, -4 }, { -1266, 10, -3 }, { -1317, 10, -4 }, { -11641, 10, -4 }, { 32129, 10, -4 }, { -27249, 10, -4 }, { 34676, 10, -4 }, { 37047, 10, -4 }, { -10034, 10, -4 }, { -26612, 10, -4 }, { -40672, 10, -4 }, { -604, 10, -3 }, { -5141, 10, -4 }, { -3235, 10, -4 }, { -1435, 10, -4 }, { 471, 10, -4 }, { 1372, 10, -4 }, { 18979, 10, -4 }, { -1646, 10, -4 }, { -20826, 10, -4 }, { 42858, 10, -4 }, { -19727, 10, -4 }, { -33464, 10, -4 }, { 44066, 10, -4 }, { 36944, 10, -4 }, { 28133, 10, -4 }, { 46529, 10, -4 }, { 32201, 10, -4 }, { 39363, 10, -4 }, { 1074, 10, -3 }, { -16966, 10, -4 }, { -15557, 10, -4 }, { -27925, 10, -4 }, { -17162, 10, -4 }, { -49012, 10, -4 }, { -42553, 10, -4 }, { -40851, 10, -4 }, { -7282, 10, -4 }, { -388, 10, -3 }, { -36528, 10, -4 }, { -729, 10, -4 }, { 266, 10, -3 }, { 4261, 10, -4 } }, z { { -16599, 10, -4 }, { -126, 10, -4 }, { 4506, 10, -4 }, { -1319, 10, -4 }, { 87, 10, -4 }, { 867, 10, -4 }, { 128, 10, -4 }, { 96, 10, -4 }, { 809, 10, -4 }, { 3022, 10, -4 }, { 233, 10, -3 }, { 2278, 10, -4 }, { -1414, 10, -4 }, { 5341, 10, -4 }, { -12991, 10, -4 }, { 12077, 10, -4 }, { 786, 10, -4 }, { -8645, 10, -4 }, { 11972, 10, -4 }, { 101, 10, -4 }, { -12255, 10, -4 }, { 11822, 10, -4 }, { -12891, 10, -4 }, { 11188, 10, -4 }, { -117, 10, -3 }, { 1263, 10, -4 }, { 2908, 10, -4 }, { 2865, 10, -4 }, { -2384, 10, -4 }, { 11785, 10, -4 }, { 4075, 10, -4 }, { -14617, 10, -4 }, { -12972, 10, -4 }, { -2154, 10, -3 }, { 11412, 10, -4 }, { 21474, 10, -4 }, { 12623, 10, -4 }, { -997, 10, -4 }, { -7448, 10, -4 }, { 10128, 10, -4 }, { -8124, 10, -4 }, { -13752, 10, -4 }, { 6547, 10, -4 }, { 12602, 10, -4 }, { 22163, 10, -4 }, { -21459, 10, -4 }, { 21509, 10, -4 }, { -25337, 10, -4 }, { -22512, 10, -4 }, { 20313, 10, -4 }, { -1665, 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 "02A191EA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 68117, 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 { 5593, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319926 262 18268128917765397106", "10411042 1 18192998346977336979", "11056379 131 18410863161448076998", "11101153 10 18191873538208400460", "11265709 11 18337674246911681067", "11445158 3 15504098585937547599", "12390115 104 18127422154572493129", "12616971 3 17095528358096774188", "12788726 201 18261385676232550611", "13052359 8 18335137540827193161", "13140716 1 18267029534643462251", "13540713 5 18115326582032770852", "13757389 114 18265910072065285388", "13782708 43 17989211452214238702", "13911987 19 18045772400110004773", "14508225 48 18337944722888324349", "14556957 393 18188780568463712390", "14790565 3 17836088862039107345", "15042514 8 18408610240536748601", "15131766 46 15360554078814269238", "1577012 14 17968101903018429876", "15927050 60 18195809566218074411", "16087824 20 18410009898456360269", "16992727 255 18042666357259963509", "17539 30 18411693314301715087", "17686467 74 18263078993955632056", "19427546 20 18334018302182531380", "20101258 96 18336837497251293385", "21236236 1 18411698768398445355", "2132832 1 18115029731099027340", "21424621 283 17913779310160107009", "22224240 67 18197224642447676921", "23557571 272 18271536320725090110", "23559900 14 18339352071733437944", "23929065 36 18268407148870654473", "25147074 1 17969238852916529748", "255183 313 18267881510036767753", "255183 451 17908425002461141087", "283562 15 18408601487177842787", "314173 85 18341335607810823682", "4409770 3 18334573534712737111", "5104073 3 18338791231336596194", "5171179 24 18128245882013001817", "53917941 68 18263349305658141405", "5486654 2 18267022756737500837", "5758199 1 18126853690609421369", "58779409 54 18410285909269033613", "5969126 39 18270391806050587790", "59755656 520 18265614269150852324" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48869, 10, -2 }, { 1386, 10, -2 }, { 508, 10, -2 }, { 118, 10, -2 }, { 2721, 10, -2 }, { 46, 10, -2 }, { 16, 10, -2 }, { 171, 10, -2 }, { 76, 10, -2 }, { -1359, 10, -2 }, { -1, 10, -2 }, { 8, 10, -2 }, { 27, 10, -2 }, { -6, 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 { 103977, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2754, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 102, 85, 80, 90, 30, 44, 36, 39, 18, 105, 20, 111, 98, 86, 46, 109, 34, 5, 83, 33, 37, 26, 28, 81, 47, 68, 70, 77, 14, 84, 89, 17, 3, 23, 43, 73, 29, 10, 96, 99, 62, 67, 6, 51, 93, 13, 48, 7, 92, 41, 12, 50, 24, 54, 66, 60, 106, 27, 19, 25, 64, 63, 97, 40, 56, 103, 69, 61, 45, 42, 87, 95, 104, 55, 71, 76, 16, 31, 53, 78, 8, 59, 38, 88, 9, 11, 74, 22, 49, 108, 21, 107, 75, 72, 32, 57, 2, 79, 52, 58, 100, 110, 35, 94, 101, 65, 82, 91, 15, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.68", "10 0.1", "11 -0.15", "12 -0.15", "13 0.04", "14 0.37", "17 0.51", "18 0.28", "2 0.05", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.87", "31 0.4", "38 0.4", "4 -0.57", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.87", "50 0.15", "51 0.15", "6 -0.15", "7 0.26", "8 0.23", "9 0.1" } }, { 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 { 7, 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 1 donor", "1 3 cation", "1 3 donor", "1 5 cation", "1 5 donor", "3 2 4 13 cation", "3 7 15 16 hydrophobe", "5 2 4 6 8 13 rings", "6 20 21 22 23 24 25 rings", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }