PC-Compound ::= { id { id cid 56284120 }, 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, 59, 60, 61, 62, 63 }, element { cl, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 26, 14, 18, 24, 12, 13, 15, 14, 16, 43, 18, 22, 23, 24, 25, 59, 10, 11, 14, 31, 12, 34, 35, 13, 32, 33, 38, 39, 36, 37, 18, 40, 41, 17, 19, 42, 20, 21, 44, 45, 46, 47, 51, 52, 53, 48, 49, 50, 24, 54, 55, 56, 57, 58, 26, 27, 28, 29, 60, 30, 61, 30, 62, 63 }, order { single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 16, above 6, top 17, bottom 19, below 42, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -74682, 10, -4 }, { 52203, 10, -4 }, { -1046, 10, -3 }, { -41765, 10, -4 }, { 13437, 10, -4 }, { 65487, 10, -4 }, { -20583, 10, -4 }, { -53931, 10, -4 }, { 42106, 10, -4 }, { 35812, 10, -4 }, { 31737, 10, -4 }, { 23093, 10, -4 }, { 19162, 10, -4 }, { 53624, 10, -4 }, { 1135, 10, -4 }, { 78034, 10, -4 }, { 85622, 10, -4 }, { -10357, 10, -4 }, { 86418, 10, -4 }, { 89862, 10, -4 }, { 97858, 10, -4 }, { -32002, 10, -4 }, { -20942, 10, -4 }, { -42971, 10, -4 }, { -66099, 10, -4 }, { -76314, 10, -4 }, { -67767, 10, -4 }, { -88198, 10, -4 }, { -79652, 10, -4 }, { -89868, 10, -4 }, { 45692, 10, -4 }, { 28861, 10, -4 }, { 36015, 10, -4 }, { 42956, 10, -4 }, { 33439, 10, -4 }, { 21628, 10, -4 }, { 11932, 10, -4 }, { 18708, 10, -4 }, { 25661, 10, -4 }, { 2577, 10, -4 }, { -1712, 10, -4 }, { 75607, 10, -4 }, { 65582, 10, -4 }, { 78827, 10, -4 }, { 88993, 10, -4 }, { 80761, 10, -4 }, { 95648, 10, -4 }, { 10213, 10, -3 }, { 95118, 10, -4 }, { 105754, 10, -4 }, { 81288, 10, -4 }, { 94299, 10, -4 }, { 97321, 10, -4 }, { -35735, 10, -4 }, { -28901, 10, -4 }, { -15293, 10, -4 }, { -16569, 10, -4 }, { -31274, 10, -4 }, { -53324, 10, -4 }, { -6042, 10, -3 }, { -96259, 10, -4 }, { -80967, 10, -4 }, { -99121, 10, -4 } }, y { { -25908, 10, -4 }, { -16772, 10, -4 }, { -4366, 10, -4 }, { 13269, 10, -4 }, { 8587, 10, -4 }, { 1973, 10, -4 }, { 8708, 10, -4 }, { -4715, 10, -4 }, { 2985, 10, -4 }, { 10639, 10, -4 }, { -6047, 10, -4 }, { 17918, 10, -4 }, { 1798, 10, -4 }, { -5166, 10, -4 }, { 15604, 10, -4 }, { -3546, 10, -4 }, { -10858, 10, -4 }, { 5677, 10, -4 }, { 7333, 10, -4 }, { -1651, 10, -4 }, { -18328, 10, -4 }, { -269, 10, -4 }, { 20441, 10, -4 }, { 3773, 10, -4 }, { -4259, 10, -4 }, { -13452, 10, -4 }, { 5681, 10, -4 }, { -12709, 10, -4 }, { 6427, 10, -4 }, { -2769, 10, -4 }, { 10159, 10, -4 }, { -14272, 10, -4 }, { -107, 10, -2 }, { 17912, 10, -4 }, { 3754, 10, -4 }, { 9011, 10, -4 }, { -5278, 10, -4 }, { 22668, 10, -4 }, { 25925, 10, -4 }, { 21044, 10, -4 }, { 22881, 10, -4 }, { -10981, 10, -4 }, { 11409, 10, -4 }, { -18383, 10, -4 }, { 15377, 10, -4 }, { 11946, 10, -4 }, { 336, 10, -3 }, { -24757, 10, -4 }, { -24741, 10, -4 }, { -11492, 10, -4 }, { 374, 10, -3 }, { -7506, 10, -4 }, { 5695, 10, -4 }, { -13, 10, -3 }, { -10502, 10, -4 }, { 18163, 10, -4 }, { 29121, 10, -4 }, { 22919, 10, -4 }, { -1218, 10, -3 }, { 13189, 10, -4 }, { -19794, 10, -4 }, { 14162, 10, -4 }, { -2187, 10, -4 } }, z { { -12924, 10, -4 }, { 775, 10, -3 }, { 3193, 10, -4 }, { 3071, 10, -4 }, { 258, 10, -4 }, { 3993, 10, -4 }, { -13057, 10, -4 }, { -5899, 10, -4 }, { -1015, 10, -4 }, { 10611, 10, -4 }, { -7666, 10, -4 }, { 6226, 10, -4 }, { -1145, 10, -3 }, { 3991, 10, -4 }, { -3405, 10, -4 }, { 8569, 10, -4 }, { -2763, 10, -4 }, { -3979, 10, -4 }, { 1525, 10, -3 }, { -14246, 10, -4 }, { 2662, 10, -4 }, { -14282, 10, -4 }, { -21759, 10, -4 }, { -4599, 10, -4 }, { 1313, 10, -4 }, { -1064, 10, -4 }, { 10956, 10, -4 }, { 62, 10, -2 }, { 18221, 10, -4 }, { 15845, 10, -4 }, { -8519, 10, -4 }, { -979, 10, -4 }, { -16633, 10, -4 }, { 14661, 10, -4 }, { 18836, 10, -4 }, { -19356, 10, -4 }, { -15681, 10, -4 }, { 15087, 10, -4 }, { -836, 10, -4 }, { -12777, 10, -4 }, { 4303, 10, -4 }, { 16276, 10, -4 }, { 227, 10, -4 }, { -6995, 10, -4 }, { 8285, 10, -4 }, { 23433, 10, -4 }, { 19558, 10, -4 }, { -5116, 10, -4 }, { 11103, 10, -4 }, { 5929, 10, -4 }, { -18395, 10, -4 }, { -22376, 10, -4 }, { -11055, 10, -4 }, { -2458, 10, -3 }, { -11878, 10, -4 }, { -3084, 10, -3 }, { -16772, 10, -4 }, { -24376, 10, -4 }, { -12791, 10, -4 }, { 1345, 10, -3 }, { 4469, 10, -4 }, { 25734, 10, -4 }, { 21502, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035AD3D800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 690388, 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 { 45671, 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 15985107401598296335", "10076449 9 17894632556222715345", "10162869 55 15213021549487678558", "10299344 5 18411139151308081820", "10533779 47 16128670638837090758", "10625338 86 13614526233814444891", "11061554 47 9151175329560405822", "11135609 127 11602837809007515486", "11135926 11 17346308272282803228", "11315181 36 14201398270822721485", "11456790 92 16702299066382855322", "12082328 90 15574986256843948047", "12089408 11 16200144413648819836", "12539745 222 18409731725740301289", "12838862 33 12319734735211521418", "13553643 46 13398628347088668186", "13673619 4 18186517713536770301", "14150023 24 13973967588392939444", "14251764 18 18411138047501408621", "14444916 359 18412825780929457326", "150020 25 14562536201559271068", "15152005 1 15433449592019901251", "15247644 1 18040436598829012419", "15419008 145 17489311850056482297", "15461852 350 13623529052059923535", "155225 1 12247685963907059227", "15979999 66 13767926831683156102", "1754911 235 11746934291355591387", "1818759 1 18040719164415458058", "18335252 114 8862937287002249586", "18335252 98 17894632526764488938", "19315958 150 14908186348185012292", "20105231 36 18201721735336295790", "2026 5 17387120993235187770", "21150785 3 14490191609195350220", "21267235 1 18113336409924749548", "21927370 108 18335704918481330149", "22149856 69 17203607095722313850", "232437 2 18408887322289721850", "23389318 12 16008754606740442382", "23576562 1 11026384752351335594", "246663 6 17967534575448913393", "249057 3 15140969477844061986", "3178227 256 17846776317741294764", "3711267 37 13470690381726933258", "395649 100 8214133046062905761", "4093350 32 15195290798649346582", "54039377 194 17821731628165481326", "5470011 282 15574712495892160290", "57303763 39 18129381678009738982", "636775 8 15357987776585079585", "67123 10 15140963963433081958", "9953998 17 17918275364325645887", "9962374 69 17822290244602499703", "9995097 26 17095528400260333600" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58172, 10, -2 }, { 367, 10, -1 }, { 18, 10, -1 }, { 157, 10, -2 }, { 1454, 10, -2 }, { 5, 10, -1 }, { 31, 10, -2 }, { 1704, 10, -2 }, { -136, 10, -1 }, { -106, 10, -2 }, { 26, 10, -2 }, { -114, 10, -2 }, { -41, 10, -2 }, { -54, 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 { 117508, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3397, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 142, 77, 111, 44, 126, 144, 26, 24, 61, 72, 74, 21, 89, 6, 99, 97, 78, 10, 136, 123, 81, 119, 35, 49, 38, 137, 118, 46, 134, 56, 45, 3, 76, 64, 31, 92, 16, 68, 23, 112, 135, 22, 133, 132, 33, 84, 87, 114, 12, 65, 40, 9, 85, 103, 143, 51, 115, 30, 75, 66, 141, 37, 125, 104, 57, 116, 18, 62, 39, 59, 27, 73, 131, 98, 96, 25, 107, 94, 58, 2, 42, 140, 34, 88, 127, 117, 105, 102, 50, 28, 121, 93, 100, 124, 79, 7, 14, 108, 4, 138, 47, 82, 13, 139, 54, 63, 80, 101, 69, 71, 29, 67, 32, 70, 95, 129, 122, 83, 53, 52, 48, 41, 110, 43, 17, 130, 55, 19, 11, 5, 106, 86, 90, 128, 20, 91, 113, 120, 109, 15, 8, 36, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.18", "12 0.27", "13 0.27", "14 0.57", "15 0.33", "16 0.3", "18 0.57", "2 -0.57", "22 0.36", "23 0.3", "24 0.57", "25 0.12", "26 0.18", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.57", "43 0.37", "5 -0.81", "59 0.37", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.66", "8 -0.55", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 122, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 8 donor", "3 17 20 21 hydrophobe", "6 25 26 27 28 29 30 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 30, 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 6 } }