PC-Compounds ::= { { id { id cid 20894956 }, 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 }, element { o, o, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 9, 26, 6, 7, 9, 8, 10, 14, 26, 40, 10, 13, 12, 30, 31, 9, 11, 15, 14, 16, 19, 20, 17, 32, 21, 18, 33, 22, 34, 18, 35, 36, 24, 37, 25, 38, 23, 39, 23, 41, 42, 27, 43, 27, 44, 28, 45, 29, 46, 47, 48, 49, 50 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, double, 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 } }, 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 }, conformers { { x { { -48, 10, -2 }, { 5741, 10, -3 }, { -15095, 10, -4 }, { 7191, 10, -4 }, { 34134, 10, -4 }, { -13927, 10, -4 }, { -26593, 10, -4 }, { 6184, 10, -4 }, { -5185, 10, -4 }, { -2667, 10, -4 }, { 16601, 10, -4 }, { -38018, 10, -4 }, { -23537, 10, -4 }, { 3003, 10, -3 }, { -1138, 10, -4 }, { 12742, 10, -4 }, { -21915, 10, -4 }, { -10707, 10, -4 }, { -35655, 10, -4 }, { -50997, 10, -4 }, { 39598, 10, -4 }, { 22311, 10, -4 }, { 35737, 10, -4 }, { -46268, 10, -4 }, { -61609, 10, -4 }, { 47124, 10, -4 }, { -59244, 10, -4 }, { 47177, 10, -4 }, { 61118, 10, -4 }, { -23649, 10, -4 }, { -29423, 10, -4 }, { -32538, 10, -4 }, { 7576, 10, -4 }, { 2328, 10, -4 }, { -29432, 10, -4 }, { -9424, 10, -4 }, { -25771, 10, -4 }, { -52981, 10, -4 }, { 50174, 10, -4 }, { 26757, 10, -4 }, { 19308, 10, -4 }, { 43176, 10, -4 }, { -44436, 10, -4 }, { -71715, 10, -4 }, { -67509, 10, -4 }, { 42742, 10, -4 }, { 4084, 10, -3 }, { 65722, 10, -4 }, { 6071, 10, -3 }, { 67629, 10, -4 } }, y { { -15874, 10, -4 }, { -878, 10, -4 }, { 4025, 10, -4 }, { 7645, 10, -4 }, { 1514, 10, -4 }, { 15939, 10, -4 }, { 2185, 10, -4 }, { -3323, 10, -4 }, { -575, 10, -3 }, { 17497, 10, -4 }, { -13697, 10, -4 }, { -4548, 10, -4 }, { 26171, 10, -4 }, { -11062, 10, -4 }, { 2921, 10, -3 }, { -2632, 10, -3 }, { 37786, 10, -4 }, { 39318, 10, -4 }, { -15684, 10, -4 }, { 337, 10, -4 }, { -21051, 10, -4 }, { -36307, 10, -4 }, { -33674, 10, -4 }, { -21938, 10, -4 }, { -5918, 10, -4 }, { 5773, 10, -4 }, { -17055, 10, -4 }, { 20288, 10, -4 }, { 25393, 10, -4 }, { -4406, 10, -4 }, { 11575, 10, -4 }, { 25511, 10, -4 }, { 30484, 10, -4 }, { -28511, 10, -4 }, { 45617, 10, -4 }, { 48337, 10, -4 }, { -19903, 10, -4 }, { 8999, 10, -4 }, { -19868, 10, -4 }, { 842, 10, -3 }, { -4613, 10, -3 }, { -41461, 10, -4 }, { -30627, 10, -4 }, { -2119, 10, -4 }, { -21928, 10, -4 }, { 26431, 10, -4 }, { 21136, 10, -4 }, { 19532, 10, -4 }, { 35848, 10, -4 }, { 24758, 10, -4 } }, z { { -1387, 10, -3 }, { -5172, 10, -4 }, { -7405, 10, -4 }, { 953, 10, -3 }, { -2687, 10, -4 }, { 264, 10, -4 }, { -16185, 10, -4 }, { 2727, 10, -4 }, { -6979, 10, -4 }, { 8422, 10, -4 }, { 4532, 10, -4 }, { -9145, 10, -4 }, { -17, 10, -3 }, { 1828, 10, -4 }, { 15981, 10, -4 }, { 9043, 10, -4 }, { 7403, 10, -4 }, { 15474, 10, -4 }, { -1084, 10, -4 }, { -1066, 10, -3 }, { 3638, 10, -4 }, { 1085, 10, -3 }, { 8147, 10, -4 }, { 5459, 10, -4 }, { -4115, 10, -4 }, { -5826, 10, -4 }, { 3944, 10, -4 }, { -10387, 10, -4 }, { -13558, 10, -4 }, { -24465, 10, -4 }, { -21048, 10, -4 }, { -6186, 10, -4 }, { 22364, 10, -4 }, { 1126, 10, -3 }, { 7, 10, -1 }, { 21381, 10, -4 }, { 282, 10, -4 }, { -16913, 10, -4 }, { 1793, 10, -4 }, { -3839, 10, -4 }, { 14379, 10, -4 }, { 9564, 10, -4 }, { 11712, 10, -4 }, { -5295, 10, -4 }, { 9033, 10, -4 }, { -2467, 10, -4 }, { -19288, 10, -4 }, { -21581, 10, -4 }, { -16765, 10, -4 }, { -4777, 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 "013ED4EC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 929941, 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 { 45701, 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 { "10462674 369 17753355319908061371", "10794284 68 17628394629210022641", "10835480 77 17968365785107554711", "10906281 52 18058172731250368765", "11135609 187 18188773975979835572", "11421498 54 18410013251406429338", "12107698 1 18270972250191951974", "12516196 113 18342452669223337347", "12553582 1 18129644379483711215", "12788726 201 18272087145832983763", "13009979 54 17983004567008764682", "13140716 1 17695037283004536769", "13726171 33 17917163709924024072", "13911987 19 18190193467012986284", "14190465 44 18053361228795176496", "14363568 33 18198903806839741697", "14767858 380 18338801220855682156", "14787075 74 18262797487780149854", "14955137 171 18058457671769503343", "15537594 2 18272083941814203247", "15927050 60 17478046519847356844", "17492 89 18197496221281575966", "19319366 153 18336536209828524542", "20642791 35 18058164106243920728", "21049683 271 18264210395362192013", "21120745 212 18202013105311625049", "21521721 280 18263934408678185960", "21641784 216 18337402573029611772", "22182313 1 17985798563061750665", "22950370 63 18343017800830143567", "23558518 356 18193279581024240802", "23559900 14 18191287300267021426", "23598288 3 18057317297559181045", "266924 1 18339361855874276644", "312423 11 18268147557074199718", "329604 57 18410007728094375939", "352729 6 17626939781814854285", "437795 51 18193561287918239321", "469060 322 18261401056473500912", "474 4 18189623744312890144", "484989 97 18190191272501034458", "5104073 3 17982150250579410378", "5912855 24 18340497651301386729", "6669772 16 17910105047348167528", "79837 15 17337028192502781361" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57012, 10, -2 }, { 1259, 10, -2 }, { 472, 10, -2 }, { 136, 10, -2 }, { 28, 10, -2 }, { 176, 10, -2 }, { -3, 10, -2 }, { -266, 10, -2 }, { -44, 10, -1 }, { 185, 10, -2 }, { 247, 10, -2 }, { 7, 10, -2 }, { 6, 10, -1 }, { -236, 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 { 1249347, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3045, 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, 30, 72, 8, 43, 33, 40, 50, 23, 20, 63, 49, 67, 35, 55, 25, 73, 56, 38, 57, 59, 70, 42, 54, 48, 22, 41, 17, 45, 47, 18, 37, 21, 15, 11, 36, 71, 46, 61, 60, 66, 53, 24, 32, 26, 65, 13, 64, 51, 28, 5, 14, 68, 7, 58, 4, 27, 31, 9, 39, 44, 52, 69, 62, 34, 12, 16, 19, 29, 10, 6, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.57", "10 0.18", "11 0.09", "12 -0.14", "13 -0.15", "14 0.12", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.57", "27 -0.15", "28 0.06", "3 -0.48", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.63", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.55", "6 0.12", "7 0.44", "8 0.36", "9 0.63" } }, { 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 { 6, 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 2 acceptor", "1 29 hydrophobe", "1 4 acceptor", "1 5 donor", "6 11 14 16 21 22 23 rings", "6 12 19 20 24 25 27 rings", "6 3 4 6 8 9 10 rings", "6 6 10 13 15 17 18 rings" } } }, count { heavy-atom 29, 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 4 } } }