PC-Compounds ::= { { id { id cid 6918248 }, 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 }, element { f, f, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 28, 28, 28, 17, 9, 10, 13, 11, 12, 15, 14, 16, 17, 17, 19, 43, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 14, 37, 38, 39, 40, 18, 20, 19, 22, 21, 41, 24, 23, 42, 25, 28, 26, 44, 25, 45, 27, 46, 47, 27, 48, 49 }, order { single, 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, double, single, double, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 75874, 10, -4 }, { 58564, 10, -4 }, { 59241, 10, -4 }, { -51806, 10, -4 }, { -6726, 10, -4 }, { 21585, 10, -4 }, { -42536, 10, -4 }, { -64716, 10, -4 }, { -591, 10, -4 }, { 926, 10, -4 }, { 1382, 10, -3 }, { 15394, 10, -4 }, { -20656, 10, -4 }, { -28739, 10, -4 }, { 3553, 10, -3 }, { -48112, 10, -4 }, { -52822, 10, -4 }, { 41861, 10, -4 }, { -61704, 10, -4 }, { 43667, 10, -4 }, { 55761, 10, -4 }, { -42264, 10, -4 }, { 57568, 10, -4 }, { -70078, 10, -4 }, { 63615, 10, -4 }, { -50569, 10, -4 }, { -64322, 10, -4 }, { 62232, 10, -4 }, { -766, 10, -4 }, { -5674, 10, -4 }, { -3609, 10, -4 }, { 834, 10, -4 }, { 13959, 10, -4 }, { 18153, 10, -4 }, { 20869, 10, -4 }, { 15605, 10, -4 }, { -21392, 10, -4 }, { -2503, 10, -3 }, { -28371, 10, -4 }, { -25243, 10, -4 }, { 35858, 10, -4 }, { 3931, 10, -3 }, { -7391, 10, -3 }, { -31708, 10, -4 }, { 63684, 10, -4 }, { -80636, 10, -4 }, { 74456, 10, -4 }, { -46377, 10, -4 }, { -70512, 10, -4 } }, y { { -17383, 10, -4 }, { -24893, 10, -4 }, { -26039, 10, -4 }, { 27182, 10, -4 }, { 13755, 10, -4 }, { 10063, 10, -4 }, { 5348, 10, -4 }, { 8266, 10, -4 }, { 192, 10, -3 }, { 17744, 10, -4 }, { 48, 10, -2 }, { 21143, 10, -4 }, { 11055, 10, -4 }, { 7763, 10, -4 }, { 9044, 10, -4 }, { -7122, 10, -4 }, { 15207, 10, -4 }, { -3508, 10, -4 }, { -5246, 10, -4 }, { 20543, 10, -4 }, { -4519, 10, -4 }, { -19577, 10, -4 }, { 19533, 10, -4 }, { -15607, 10, -4 }, { 7002, 10, -4 }, { -30263, 10, -4 }, { -283, 10, -2 }, { -17911, 10, -4 }, { -6615, 10, -4 }, { -1138, 10, -4 }, { 2661, 10, -3 }, { 975, 10, -3 }, { 12118, 10, -4 }, { -4486, 10, -4 }, { 23177, 10, -4 }, { 30249, 10, -4 }, { 287, 10, -3 }, { 19919, 10, -4 }, { 16266, 10, -4 }, { -1027, 10, -4 }, { -12585, 10, -4 }, { 30483, 10, -4 }, { 12344, 10, -4 }, { -21191, 10, -4 }, { 28503, 10, -4 }, { -14082, 10, -4 }, { 642, 10, -3 }, { -40254, 10, -4 }, { -36807, 10, -4 } }, z { { 1808, 10, -4 }, { 12501, 10, -4 }, { -9204, 10, -4 }, { 6622, 10, -4 }, { -952, 10, -4 }, { -1827, 10, -4 }, { 4743, 10, -4 }, { 727, 10, -4 }, { 5199, 10, -4 }, { -12827, 10, -4 }, { 947, 10, -3 }, { -9165, 10, -4 }, { -4492, 10, -4 }, { 7973, 10, -4 }, { -1264, 10, -4 }, { 1452, 10, -4 }, { 435, 10, -3 }, { -269, 10, -4 }, { -993, 10, -4 }, { -1674, 10, -4 }, { 29, 10, -3 }, { 488, 10, -4 }, { -1118, 10, -4 }, { -4491, 10, -4 }, { -135, 10, -4 }, { -3051, 10, -4 }, { -5512, 10, -4 }, { 1348, 10, -4 }, { -1711, 10, -4 }, { 14374, 10, -4 }, { -17425, 10, -4 }, { -20361, 10, -4 }, { 17653, 10, -4 }, { 13366, 10, -4 }, { -18453, 10, -4 }, { -304, 10, -3 }, { -11776, 10, -4 }, { -9269, 10, -4 }, { 14898, 10, -4 }, { 13422, 10, -4 }, { -53, 10, -4 }, { -2308, 10, -4 }, { -443, 10, -4 }, { 2322, 10, -4 }, { -1419, 10, -4 }, { -638, 10, -3 }, { 296, 10, -4 }, { -3935, 10, -4 }, { -8247, 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 "0069906800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 838766, 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 { 407, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 16558746845260947768", "10299344 5 18411140246535213680", "10319926 262 18131622392507344409", "10595046 47 18338802324319710232", "10939801 23 18128254695728400548", "11315181 36 18341053016965295481", "11331351 85 18113904827530464061", "11524674 6 17131830976133849447", "11719270 70 17918276433013257118", "11991303 11 14418143940700309153", "12166972 35 18411140281149056425", "12236239 1 18411139151551142521", "12422481 6 18059856151617843390", "125118 31 9007062361660115774", "12596602 18 18272933834179511912", "13533116 47 18410858763802590112", "1361 4 18411981399059553510", "13668630 136 17822289137097010131", "13782708 43 18343863324770477000", "14211702 104 18340496646036751303", "14347332 77 18042115480169583264", "14461889 52 18269267036463819528", "14556957 393 15575003814427642430", "15183329 4 17967810556999318802", "15352257 5 18411418414582668630", "15419008 42 17843406167935419061", "15439362 3 17908425754623281829", "17857418 61 18409168852673525109", "18681886 176 18339356500071424257", "20028762 73 18412544293479346542", "21033648 29 14979969034314541337", "21130935 74 18342457032735575834", "21197605 99 18342177804275551342", "21585483 132 18264753506371861395", "21623969 137 17418100926751864302", "21641784 216 14996555162359780956", "21781055 127 17702665424980928009", "23081809 10 18334304179300740860", "23522609 53 18118716298940372260", "23559900 14 18270110362120025001", "23569943 247 17970342625020209642", "24771293 8 18041842934657598668", "255183 451 18336554799242670628", "3004659 81 18260545628195157634", "3663271 9 18272937136972556112", "397830 11 17774147020052877936", "4046055 25 18334295370386640357", "4073 2 18115030835021393826", "439807 62 18343303708323802243", "5080951 261 15410598312678587701", "5085150 59 18131630093479086679", "5104073 3 18060421334648400761", "531348 171 18335420128511858313", "559249 180 18411136936091283655", "59682541 35 12031790310268227615", "9555976 147 17917162627824309145", "96874 4 18410568509158514639", "9831232 110 18270407071166308934", "99344 41 18412543176571370474", "9996256 80 18409446981543794308", "999808 66 17968668224236751755" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52861, 10, -2 }, { 2331, 10, -2 }, { 319, 10, -2 }, { 88, 10, -2 }, { 351, 10, -2 }, { 155, 10, -2 }, { 3, 10, -2 }, { 1308, 10, -2 }, { -3, 10, -2 }, { -43, 10, -2 }, { 26, 10, -2 }, { 11, 10, -2 }, { -6, 10, -2 }, { -166, 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 { 1144511, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 292, 10, 0 } } } } }, 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, 163, 168, 21, 38, 68, 172, 118, 88, 127, 24, 53, 136, 90, 89, 59, 125, 115, 165, 17, 142, 79, 133, 58, 55, 69, 98, 102, 47, 120, 64, 124, 111, 78, 62, 109, 107, 101, 155, 87, 61, 110, 46, 39, 167, 65, 81, 175, 19, 108, 154, 76, 74, 8, 144, 4, 113, 70, 94, 141, 138, 126, 36, 85, 80, 143, 33, 75, 119, 146, 63, 106, 3, 84, 150, 99, 2, 148, 73, 147, 131, 49, 169, 16, 14, 112, 134, 34, 51, 92, 177, 173, 67, 56, 71, 5, 66, 91, 117, 11, 52, 103, 42, 170, 83, 140, 160, 23, 100, 28, 159, 9, 114, 26, 41, 57, 116, 128, 174, 15, 48, 37, 35, 166, 130, 10, 135, 72, 156, 153, 50, 145, 179, 157, 171, 7, 86, 149, 158, 54, 77, 44, 30, 32, 176, 43, 129, 162, 60, 151, 27, 96, 121, 164, 104, 29, 122, 31, 12, 18, 95, 152, 97, 13, 105, 82, 6, 161, 123, 137, 22, 178, 25, 40, 139, 20, 93, 45, 132 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.34", "10 0.27", "11 0.37", "12 0.37", "13 0.27", "14 0.3", "15 0.1", "16 0.12", "17 0.69", "18 -0.15", "19 0.12", "2 -0.34", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 1.16", "3 -0.34", "4 -0.57", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "6 -0.84", "7 -0.48", "8 -0.55", "9 0.27" } }, { 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 { 62, 10, -1 } }, { 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 { "8", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 8 donor", "5 7 8 16 17 19 rings", "6 15 18 20 21 23 25 rings", "6 16 19 22 24 26 27 rings", "6 5 6 9 10 11 12 rings" } } }, count { heavy-atom 28, 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 2 } } }