PC-Compound ::= { id { id cid 53393839 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 22, 23, 23, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 21, 22, 26, 27, 31, 34, 33, 35, 9, 16, 22, 14, 21, 57, 25, 27, 10, 11, 36, 12, 39, 40, 13, 37, 38, 15, 44, 45, 15, 42, 43, 17, 18, 41, 46, 47, 21, 23, 52, 20, 48, 49, 19, 50, 51, 20, 55, 56, 53, 54, 24, 58, 59, 60, 25, 61, 62, 26, 63, 28, 29, 30, 31, 64, 32, 65, 33, 33, 66, 67, 68, 69, 70, 71, 72 }, order { double, double, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 6, top 21, bottom 23, below 52, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 53245, 10, -4 }, { 12363, 10, -4 }, { -25282, 10, -4 }, { -55548, 10, -4 }, { -76965, 10, -4 }, { 30901, 10, -4 }, { 31781, 10, -4 }, { -14796, 10, -4 }, { 40312, 10, -4 }, { 36334, 10, -4 }, { 41466, 10, -4 }, { 45832, 10, -4 }, { 5097, 10, -3 }, { 34164, 10, -4 }, { 46997, 10, -4 }, { 36404, 10, -4 }, { 30789, 10, -4 }, { 24836, 10, -4 }, { 11905, 10, -4 }, { 15663, 10, -4 }, { 41661, 10, -4 }, { 17301, 10, -4 }, { 47422, 10, -4 }, { 8713, 10, -4 }, { -5814, 10, -4 }, { -12139, 10, -4 }, { -26075, 10, -4 }, { -39142, 10, -4 }, { -41084, 10, -4 }, { -49891, 10, -4 }, { -53773, 10, -4 }, { -62581, 10, -4 }, { -64523, 10, -4 }, { -44047, 10, -4 }, { -87401, 10, -4 }, { 50282, 10, -4 }, { 31766, 10, -4 }, { 45053, 10, -4 }, { 3637, 10, -3 }, { 26179, 10, -4 }, { 44651, 10, -4 }, { 5106, 10, -3 }, { 61186, 10, -4 }, { 55754, 10, -4 }, { 42317, 10, -4 }, { 54391, 10, -4 }, { 37393, 10, -4 }, { 33891, 10, -4 }, { 35686, 10, -4 }, { 29084, 10, -4 }, { 23096, 10, -4 }, { 28934, 10, -4 }, { 12646, 10, -4 }, { 10582, 10, -4 }, { 4578, 10, -4 }, { 7365, 10, -4 }, { 22366, 10, -4 }, { 43813, 10, -4 }, { 50668, 10, -4 }, { 56378, 10, -4 }, { 12563, 10, -4 }, { 9112, 10, -4 }, { -9142, 10, -4 }, { -3242, 10, -3 }, { -48777, 10, -4 }, { -70457, 10, -4 }, { -47288, 10, -4 }, { -36444, 10, -4 }, { -40057, 10, -4 }, { -96582, 10, -4 }, { -89185, 10, -4 }, { -85571, 10, -4 } }, y { { -14881, 10, -4 }, { 1979, 10, -3 }, { 231, 10, -2 }, { -20187, 10, -4 }, { -2878, 10, -4 }, { 9761, 10, -4 }, { -18364, 10, -4 }, { 4321, 10, -4 }, { 13359, 10, -4 }, { 699, 10, -3 }, { 28577, 10, -4 }, { 11062, 10, -4 }, { 32611, 10, -4 }, { -31414, 10, -4 }, { 26233, 10, -4 }, { 2121, 10, -4 }, { -4252, 10, -3 }, { -34331, 10, -4 }, { -39334, 10, -4 }, { -44199, 10, -4 }, { -11096, 10, -4 }, { 13363, 10, -4 }, { 9849, 10, -4 }, { 8798, 10, -4 }, { 12641, 10, -4 }, { 24055, 10, -4 }, { 11013, 10, -4 }, { 7409, 10, -4 }, { -477, 10, -3 }, { 16093, 10, -4 }, { -8265, 10, -4 }, { 12597, 10, -4 }, { 419, 10, -4 }, { -28482, 10, -4 }, { 6557, 10, -4 }, { 9495, 10, -4 }, { 33267, 10, -4 }, { 32827, 10, -4 }, { -3924, 10, -4 }, { 978, 10, -3 }, { -31991, 10, -4 }, { 43522, 10, -4 }, { 29571, 10, -4 }, { 6778, 10, -4 }, { 6889, 10, -4 }, { 28784, 10, -4 }, { 3038, 10, -3 }, { -40347, 10, -4 }, { -51833, 10, -4 }, { -42334, 10, -4 }, { -25672, 10, -4 }, { -433, 10, -4 }, { -54588, 10, -4 }, { -38063, 10, -4 }, { -31213, 10, -4 }, { -47305, 10, -4 }, { -14596, 10, -4 }, { 19688, 10, -4 }, { 4446, 10, -4 }, { 11391, 10, -4 }, { 13289, 10, -4 }, { -2113, 10, -4 }, { 3305, 10, -3 }, { -11185, 10, -4 }, { 25667, 10, -4 }, { 19827, 10, -4 }, { -3753, 10, -3 }, { -23728, 10, -4 }, { -31699, 10, -4 }, { 2314, 10, -4 }, { 8023, 10, -4 }, { 15992, 10, -4 } }, z { { -12514, 10, -4 }, { 4834, 10, -4 }, { -15602, 10, -4 }, { 12845, 10, -4 }, { 9058, 10, -4 }, { -5134, 10, -4 }, { -4409, 10, -4 }, { -8608, 10, -4 }, { 5195, 10, -4 }, { 18532, 10, -4 }, { 6412, 10, -4 }, { 29767, 10, -4 }, { 17656, 10, -4 }, { 1247, 10, -4 }, { 30938, 10, -4 }, { -16348, 10, -4 }, { -8617, 10, -4 }, { 12941, 10, -4 }, { 6524, 10, -4 }, { -7474, 10, -4 }, { -10905, 10, -4 }, { -4473, 10, -4 }, { -2343, 10, -3 }, { -16174, 10, -4 }, { -14788, 10, -4 }, { -1905, 10, -3 }, { -9394, 10, -4 }, { -4637, 10, -4 }, { 188, 10, -3 }, { -6538, 10, -4 }, { 6498, 10, -4 }, { -1923, 10, -4 }, { 4597, 10, -4 }, { 14382, 10, -4 }, { 6711, 10, -4 }, { 2799, 10, -4 }, { 8359, 10, -4 }, { -3041, 10, -4 }, { 17745, 10, -4 }, { 21529, 10, -4 }, { 4356, 10, -4 }, { 18681, 10, -4 }, { 1506, 10, -3 }, { 27884, 10, -4 }, { 39271, 10, -4 }, { 38612, 10, -4 }, { 34242, 10, -4 }, { -18887, 10, -4 }, { -5512, 10, -4 }, { 19126, 10, -4 }, { 19404, 10, -4 }, { -2387, 10, -3 }, { -9138, 10, -4 }, { -15007, 10, -4 }, { 5804, 10, -4 }, { 12502, 10, -4 }, { -3961, 10, -4 }, { -26621, 10, -4 }, { -324, 10, -2 }, { -17333, 10, -4 }, { -25402, 10, -4 }, { -16996, 10, -4 }, { -24213, 10, -4 }, { 3119, 10, -4 }, { -11567, 10, -4 }, { -375, 10, -3 }, { 19631, 10, -4 }, { 20674, 10, -4 }, { 4701, 10, -4 }, { 10908, 10, -4 }, { -3996, 10, -4 }, { 11967, 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 "032EB9AF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 902043, 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 { 45678, 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 { "10169797 241 18409444752957356634", "10794284 68 17248653206465321836", "11070050 100 18129929191929501624", "11443803 9 17460049564323879460", "117089 54 17694232062214980774", "1200032 147 16917062322013876520", "12047536 79 17917141690038121689", "12128747 34 18269837519531674261", "12342043 65 18267307530179893724", "12422481 6 18188474861376865474", "12522641 24 18202283563706679345", "12596602 18 17417813993473151947", "13150687 139 17532965825366063206", "13533116 47 18340210691888672607", "14725015 67 17969779675109141531", "15392192 104 18262245533686441249", "15475509 35 18339924809821868286", "15799311 1 18116738247682948581", "16067690 210 16128109917824100603", "17909252 39 18266741286018113570", "19301679 30 17968378953730900429", "1979834 28 18334855026014755177", "21716022 299 17979660961070754446", "21779490 81 16845584115043467099", "23559900 14 18115309968798005093", "3004659 81 17240492420193249493", "3178227 256 18343576327520787330", "437795 51 18273218612697930724", "653340 110 17981034525392029982", "86090 222 18261681393383897138", "9896288 288 16755495934090117248" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67599, 10, -2 }, { 1831, 10, -2 }, { 504, 10, -2 }, { 234, 10, -2 }, { 375, 10, -1 }, { 636, 10, -2 }, { 89, 10, -2 }, { -443, 10, -2 }, { 715, 10, -2 }, { -698, 10, -2 }, { 97, 10, -2 }, { -369, 10, -2 }, { -145, 10, -2 }, { 454, 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 { 1428111, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3796, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 98, 110, 148, 200, 158, 45, 151, 181, 132, 51, 26, 39, 15, 101, 66, 100, 78, 49, 90, 176, 76, 96, 128, 68, 188, 40, 67, 93, 178, 88, 115, 57, 38, 157, 75, 81, 184, 73, 32, 8, 87, 25, 85, 33, 104, 168, 140, 163, 122, 114, 55, 3, 94, 199, 16, 82, 65, 13, 159, 70, 154, 149, 161, 56, 180, 112, 147, 46, 137, 79, 165, 145, 72, 50, 143, 179, 162, 74, 27, 63, 135, 139, 86, 102, 18, 84, 89, 156, 185, 77, 123, 138, 173, 142, 28, 59, 189, 160, 20, 69, 60, 29, 107, 23, 99, 196, 195, 167, 170, 31, 91, 203, 22, 198, 92, 186, 125, 103, 95, 150, 155, 4, 174, 14, 41, 175, 119, 108, 109, 134, 169, 43, 47, 116, 97, 127, 21, 190, 106, 58, 113, 129, 201, 197, 136, 105, 7, 146, 120, 194, 37, 10, 42, 54, 52, 44, 111, 166, 17, 48, 193, 71, 202, 9, 62, 80, 172, 133, 183, 177, 61, 130, 6, 121, 12, 164, 131, 83, 152, 182, 187, 118, 126, 24, 153, 192, 141, 30, 5, 171, 19, 191, 53, 34, 2, 124, 35, 11, 64, 144, 117, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "30", "1 -0.57", "14 0.3", "16 0.36", "2 -0.57", "21 0.57", "22 0.57", "24 0.24", "25 0.05", "26 -0.01", "27 0.43", "28 0.05", "29 -0.15", "3 -0.28", "30 -0.15", "31 0.08", "32 -0.15", "33 0.08", "34 0.28", "35 0.28", "4 -0.36", "5 -0.36", "57 0.37", "6 -0.66", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.73", "8 -0.57", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 132, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 14 17 18 19 20 rings", "5 3 8 25 26 27 rings", "6 28 29 30 31 32 33 rings", "6 9 10 11 12 13 15 rings" } } }, count { heavy-atom 35, 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 2 } }