PC-Compounds ::= { { id { id cid 60233478 }, 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 }, element { o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 18, 18, 19, 19, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 13, 35, 20, 22, 21, 23, 10, 12, 14, 14, 15, 14, 17, 17, 38, 39, 9, 10, 13, 24, 11, 25, 26, 27, 28, 12, 29, 30, 31, 32, 33, 34, 16, 18, 17, 19, 20, 36, 21, 37, 21, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, 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, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 24, parity any, 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 }, conformers { { x { { 63168, 10, -4 }, { -40723, 10, -4 }, { -51989, 10, -4 }, { 24281, 10, -4 }, { 2923, 10, -4 }, { 5973, 10, -4 }, { -12574, 10, -4 }, { 44202, 10, -4 }, { 52866, 10, -4 }, { 29831, 10, -4 }, { 46514, 10, -4 }, { 32247, 10, -4 }, { 50322, 10, -4 }, { 10393, 10, -4 }, { -1042, 10, -3 }, { -16246, 10, -4 }, { -7427, 10, -4 }, { -18927, 10, -4 }, { -3021, 10, -3 }, { -32824, 10, -4 }, { -38474, 10, -4 }, { -44793, 10, -4 }, { -58113, 10, -4 }, { 43971, 10, -4 }, { 62914, 10, -4 }, { 54043, 10, -4 }, { 23927, 10, -4 }, { 29531, 10, -4 }, { 5256, 10, -3 }, { 46444, 10, -4 }, { 32301, 10, -4 }, { 28175, 10, -4 }, { 44192, 10, -4 }, { 51317, 10, -4 }, { 66869, 10, -4 }, { -14677, 10, -4 }, { -349, 10, -2 }, { -20849, 10, -4 }, { -5669, 10, -4 }, { -51068, 10, -4 }, { -50639, 10, -4 }, { -36077, 10, -4 }, { -54318, 10, -4 }, { -56322, 10, -4 }, { -6889, 10, -3 } }, y { { 22346, 10, -4 }, { 23341, 10, -4 }, { -2038, 10, -4 }, { -5162, 10, -4 }, { 4307, 10, -4 }, { -19591, 10, -4 }, { -34047, 10, -4 }, { 8576, 10, -4 }, { -1842, 10, -4 }, { 8423, 10, -4 }, { -15657, 10, -4 }, { -15682, 10, -4 }, { 22508, 10, -4 }, { -6919, 10, -4 }, { 2691, 10, -4 }, { -1008, 10, -3 }, { -2085, 10, -3 }, { 13718, 10, -4 }, { -11649, 10, -4 }, { 12239, 10, -4 }, { -456, 10, -4 }, { 28301, 10, -4 }, { -2477, 10, -4 }, { 5881, 10, -4 }, { -2204, 10, -4 }, { 818, 10, -4 }, { 15299, 10, -4 }, { 12153, 10, -4 }, { -22968, 10, -4 }, { -1878, 10, -3 }, { -14049, 10, -4 }, { -25704, 10, -4 }, { 29947, 10, -4 }, { 25469, 10, -4 }, { 3129, 10, -3 }, { 23739, 10, -4 }, { -21447, 10, -4 }, { -35809, 10, -4 }, { -41462, 10, -4 }, { 37111, 10, -4 }, { 20772, 10, -4 }, { 31241, 10, -4 }, { -10977, 10, -4 }, { 6852, 10, -4 }, { -3711, 10, -4 } }, z { { 8592, 10, -4 }, { -177, 10, -4 }, { 737, 10, -4 }, { -1042, 10, -4 }, { -775, 10, -4 }, { -251, 10, -4 }, { 562, 10, -4 }, { 3959, 10, -4 }, { -3192, 10, -4 }, { -1479, 10, -4 }, { -2085, 10, -4 }, { -75, 10, -2 }, { 2649, 10, -4 }, { -676, 10, -4 }, { -408, 10, -4 }, { 55, 10, -4 }, { 108, 10, -4 }, { -475, 10, -4 }, { 437, 10, -4 }, { -98, 10, -4 }, { 359, 10, -4 }, { -12915, 10, -4 }, { 13617, 10, -4 }, { 14614, 10, -4 }, { 1168, 10, -4 }, { -13773, 10, -4 }, { 4707, 10, -4 }, { -11796, 10, -4 }, { -7569, 10, -4 }, { 8435, 10, -4 }, { -1835, 10, -3 }, { -5739, 10, -4 }, { 7841, 10, -4 }, { -7848, 10, -4 }, { 7668, 10, -4 }, { -821, 10, -4 }, { 703, 10, -4 }, { 6118, 10, -4 }, { 296, 10, -4 }, { -11314, 10, -4 }, { -18296, 10, -4 }, { -18848, 10, -4 }, { 19376, 10, -4 }, { 19054, 10, -4 }, { 12243, 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 "0397170600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 983862, 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 { 45707, 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 { "10 15 18261110833281060408", "10411042 1 17545600514401111859", "10498660 4 18337671906154537197", "11578080 2 16843590815704031754", "11595378 159 17603850205399280408", "12236239 1 17458631085868111918", "12390115 104 18270414805927628689", "12403259 118 17603590716217824501", "12403259 415 18410014303684206869", "12507560 40 18409450275788861844", "12596602 18 16877942771343254248", "12788726 201 16988296304047769592", "12916748 109 18334863817902474451", "13140716 1 18047481298918966043", "14787075 74 18273212019464240611", "14790565 3 18341619148782608017", "15042514 8 18191313873936758475", "15196674 1 18410856529612078252", "17844677 252 18339649953411203736", "17980427 23 17971189481391830580", "20645477 56 18411419548300683682", "20645477 70 17417822721010299862", "21033648 29 18410845551723616977", "21065198 57 18410856581864024158", "21236236 1 18271245049044788127", "21267235 1 18337402564386552183", "21279426 13 18267587901413266934", "21315764 268 18335135393085303356", "21859007 373 17752467790712111548", "22224240 67 18411709794587485611", "23227448 37 18341048631096382508", "23402539 116 18342170033919362639", "23559900 14 18200313196210786166", "245318 6 16738904213917767116", "2838139 119 18192983834203514941", "2916195 48 18410291406373433160", "335352 9 18338516310332539078", "34797466 226 17775012301439125068", "350125 39 18410298025614810313", "3545911 37 18412548734506425596", "4073 2 18187649176285740634", "4214541 1 18410857629208121572", "474229 33 18410015433888547947", "495365 180 17704064106471157458", "5104073 3 18261957340753158705", "633830 44 18199744743855067621", "7808743 9 18338510958391558648", "90127 26 18334304136535099744", "9709674 26 18343027700767074198", "9981440 41 18187649081205668683" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4358, 10, -1 }, { 1367, 10, -2 }, { 294, 10, -2 }, { 83, 10, -2 }, { 603, 10, -2 }, { 5, 10, -2 }, { 2, 10, -2 }, { 741, 10, -2 }, { 201, 10, -2 }, { -18, 10, -2 }, { -32, 10, -2 }, { -47, 10, -2 }, { 23, 10, -2 }, { 184, 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 { 930462, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2412, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 21, 18, 13, 4, 23, 14, 11, 8, 19, 5, 7, 20, 3, 16, 25, 15, 24, 9, 2, 17, 6, 10, 27, 22, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.68", "10 0.37", "12 0.37", "13 0.28", "14 0.72", "15 0.31", "17 0.41", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 0.28", "23 0.28", "3 -0.36", "35 0.4", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 -0.84", "5 -0.62", "6 -0.62", "7 -0.9" } }, { 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 { 52, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 7 donor", "4 4 5 6 14 cation", "6 15 16 18 19 20 21 rings", "6 4 8 9 10 11 12 rings", "6 5 6 14 15 16 17 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }