PC-Compounds ::= { { id { id cid 59880342 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 21, 21, 23, 24, 24, 24 }, aid2 { 6, 43, 22, 24, 22, 5, 6, 25, 26, 7, 27, 28, 8, 29, 9, 30, 31, 10, 32, 33, 34, 35, 13, 36, 12, 14, 37, 38, 15, 39, 40, 16, 41, 42, 22, 44, 45, 18, 46, 20, 47, 18, 21, 48, 49, 50, 20, 23, 51, 52, 53, 23, 54, 55, 56, 57, 58 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 4, bottom 8, below 29, parity any, type tetrahedral }, planar { left 8, ltop 6, lbottom 32, right 10, rtop 13, rbottom 36, parity same, type planar }, planar { left 15, ltop 12, lbottom 46, right 18, rtop 17, rbottom 50, parity same, type planar }, planar { left 16, ltop 13, lbottom 47, right 20, rtop 19, rbottom 53, parity same, type planar }, planar { left 21, ltop 17, lbottom 54, right 23, rtop 19, rbottom 55, parity same, type planar } }, 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 }, conformers { { x { { 3978, 10, -4 }, { -33459, 10, -4 }, { -31539, 10, -4 }, { 26729, 10, -4 }, { 39207, 10, -4 }, { 1515, 10, -3 }, { 50133, 10, -4 }, { 18728, 10, -4 }, { 62691, 10, -4 }, { 18439, 10, -4 }, { -48495, 10, -4 }, { -35537, 10, -4 }, { 14366, 10, -4 }, { -48706, 10, -4 }, { -34105, 10, -4 }, { 26325, 10, -4 }, { -11548, 10, -4 }, { -239, 10, -2 }, { 13008, 10, -4 }, { 25699, 10, -4 }, { 817, 10, -4 }, { -37018, 10, -4 }, { 11321, 10, -4 }, { -22285, 10, -4 }, { 29351, 10, -4 }, { 23201, 10, -4 }, { 43107, 10, -4 }, { 36559, 10, -4 }, { 12341, 10, -4 }, { 52657, 10, -4 }, { 46473, 10, -4 }, { 21783, 10, -4 }, { 6058, 10, -3 }, { 70354, 10, -4 }, { 66804, 10, -4 }, { 21368, 10, -4 }, { -57176, 10, -4 }, { -49519, 10, -4 }, { -269, 10, -2 }, { -36036, 10, -4 }, { 6266, 10, -4 }, { 10172, 10, -4 }, { -3453, 10, -4 }, { -57874, 10, -4 }, { -48834, 10, -4 }, { -42254, 10, -4 }, { 35951, 10, -4 }, { -11438, 10, -4 }, { -11808, 10, -4 }, { -24646, 10, -4 }, { 13746, 10, -4 }, { 4393, 10, -4 }, { 34836, 10, -4 }, { 1322, 10, -4 }, { 19456, 10, -4 }, { -19795, 10, -4 }, { -24914, 10, -4 }, { -13616, 10, -4 } }, y { { 19836, 10, -4 }, { 977, 10, -3 }, { 21532, 10, -4 }, { 13505, 10, -4 }, { 6268, 10, -4 }, { 13942, 10, -4 }, { 5813, 10, -4 }, { 21497, 10, -4 }, { -1034, 10, -4 }, { 16633, 10, -4 }, { 1008, 10, -4 }, { -6029, 10, -4 }, { 2541, 10, -4 }, { 4506, 10, -4 }, { -1922, 10, -3 }, { -6524, 10, -4 }, { -15655, 10, -4 }, { -23335, 10, -4 }, { -26532, 10, -4 }, { -19537, 10, -4 }, { -22252, 10, -4 }, { 13122, 10, -4 }, { -26778, 10, -4 }, { 16923, 10, -4 }, { 23739, 10, -4 }, { 8615, 10, -4 }, { 11317, 10, -4 }, { -3959, 10, -4 }, { 3632, 10, -4 }, { 15996, 10, -4 }, { 464, 10, -4 }, { 31858, 10, -4 }, { -11348, 10, -4 }, { -1269, 10, -4 }, { 4287, 10, -4 }, { 2308, 10, -3 }, { -5265, 10, -4 }, { 10187, 10, -4 }, { 506, 10, -4 }, { -804, 10, -3 }, { -727, 10, -4 }, { 26, 10, -2 }, { 19946, 10, -4 }, { 10022, 10, -4 }, { -4685, 10, -4 }, { -26274, 10, -4 }, { -2461, 10, -4 }, { -14799, 10, -4 }, { -5401, 10, -4 }, { -33345, 10, -4 }, { -36918, 10, -4 }, { -2245, 10, -3 }, { -25423, 10, -4 }, { -23227, 10, -4 }, { -31321, 10, -4 }, { 12565, 10, -4 }, { 27446, 10, -4 }, { 15962, 10, -4 } }, z { { -12433, 10, -4 }, { 16357, 10, -4 }, { -339, 10, -3 }, { -15855, 10, -4 }, { -10724, 10, -4 }, { -5781, 10, -4 }, { -21411, 10, -4 }, { 6744, 10, -4 }, { -16265, 10, -4 }, { 19253, 10, -4 }, { -15531, 10, -4 }, { -1969, 10, -3 }, { 22452, 10, -4 }, { -646, 10, -4 }, { -12664, 10, -4 }, { 22359, 10, -4 }, { -1267, 10, -4 }, { -4979, 10, -4 }, { 1529, 10, -3 }, { 19149, 10, -4 }, { -6661, 10, -4 }, { 36, 10, -2 }, { 368, 10, -4 }, { 21724, 10, -4 }, { -18868, 10, -4 }, { -25036, 10, -4 }, { -1813, 10, -4 }, { -7795, 10, -4 }, { -3677, 10, -4 }, { -24592, 10, -4 }, { -30251, 10, -4 }, { 5427, 10, -4 }, { -13262, 10, -4 }, { -24075, 10, -4 }, { -7627, 10, -4 }, { 27496, 10, -4 }, { -17897, 10, -4 }, { -2145, 10, -3 }, { -18305, 10, -4 }, { -30465, 10, -4 }, { 15937, 10, -4 }, { 32595, 10, -4 }, { -6161, 10, -4 }, { 1717, 10, -4 }, { 5323, 10, -4 }, { -14229, 10, -4 }, { 2538, 10, -3 }, { 9625, 10, -4 }, { -5041, 10, -4 }, { -743, 10, -4 }, { 18765, 10, -4 }, { 20619, 10, -4 }, { 19348, 10, -4 }, { -17498, 10, -4 }, { -5275, 10, -4 }, { 31435, 10, -4 }, { 23133, 10, -4 }, { 15135, 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 "0391B39600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 169197, 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 { 25372, 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 { "10369192 42 15286221587071577742", "10708813 3 18198319811308686595", "11244481 83 16081375124402909279", "12035759 4 18408322206949804542", "13947920 75 18343306964088094230", "14251740 79 18200891633219840092", "14251751 93 18266201550178252282", "14251757 17 17560258967298562516", "14251764 3 15266193995108010843", "15664445 248 15673785481620348398", "18336668 15 18195222460925008355", "23557571 272 16558167415781885483", "23559900 14 17703223026766927381", "2637199 183 17750231568554793942", "3459 83 18340215085772637782", "513532 50 17488442230779359438", "550186 7 16825855873874488008" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4763, 10, -1 }, { 1042, 10, -2 }, { 315, 10, -2 }, { 268, 10, -2 }, { 82, 10, -2 }, { 12, 10, -1 }, { -76, 10, -2 }, { -193, 10, -2 }, { 692, 10, -2 }, { -47, 10, -2 }, { -77, 10, -2 }, { 201, 10, -2 }, { -28, 10, -2 }, { -202, 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 { 902896, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2922, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 20, 83, 50, 44, 165, 15, 168, 46, 53, 115, 137, 7, 65, 59, 76, 120, 103, 89, 121, 47, 61, 132, 34, 149, 58, 90, 152, 96, 40, 12, 93, 64, 113, 114, 123, 71, 10, 158, 63, 155, 8, 52, 105, 143, 16, 57, 160, 112, 118, 33, 107, 116, 144, 25, 162, 125, 157, 35, 154, 100, 75, 153, 108, 37, 167, 21, 163, 74, 84, 92, 101, 127, 79, 41, 129, 69, 14, 136, 99, 156, 51, 119, 48, 106, 60, 95, 82, 39, 135, 26, 6, 166, 13, 128, 80, 49, 109, 66, 32, 94, 68, 134, 85, 98, 147, 126, 159, 130, 124, 169, 62, 86, 19, 70, 104, 23, 164, 122, 27, 81, 67, 11, 38, 17, 150, 31, 3, 45, 131, 56, 141, 148, 140, 110, 97, 111, 91, 5, 2, 78, 77, 139, 22, 138, 151, 146, 72, 88, 161, 42, 54, 145, 4, 9, 29, 18, 36, 133, 117, 73, 55, 24, 142, 87, 43, 28, 30, 102 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "10 -0.29", "12 0.14", "13 0.28", "14 0.06", "15 -0.29", "16 -0.29", "17 0.28", "18 -0.29", "19 0.28", "2 -0.43", "20 -0.29", "21 -0.29", "22 0.66", "23 -0.29", "24 0.28", "3 -0.57", "32 0.15", "36 0.15", "43 0.4", "46 0.15", "47 0.15", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "6 0.42", "8 -0.29" } }, { 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 { 15, 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 { "5", "1 1 acceptor", "1 1 donor", "1 3 acceptor", "1 9 hydrophobe", "4 11 12 14 15 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }