PC-Compounds ::= { { id { id cid 20885143 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 24, 25, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 22, 25, 17, 26, 10, 11, 12, 16, 17, 51, 20, 26, 55, 9, 10, 13, 31, 9, 11, 14, 32, 33, 34, 35, 36, 37, 38, 15, 39, 40, 41, 42, 43, 44, 45, 46, 16, 47, 48, 49, 50, 18, 19, 21, 20, 52, 22, 23, 53, 23, 54, 25, 26, 27, 28, 29, 56, 30, 57, 30, 58, 59 }, order { single, single, 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, double, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 9, top 10, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 8, above 9, top 11, bottom 14, below 32, 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 }, conformers { { x { { 4076, 10, -3 }, { -6374, 10, -4 }, { 63968, 10, -4 }, { -50888, 10, -4 }, { -1844, 10, -3 }, { 41324, 10, -4 }, { -6055, 10, -3 }, { -70577, 10, -4 }, { -7324, 10, -3 }, { -5373, 10, -3 }, { -63265, 10, -4 }, { -43869, 10, -4 }, { -63834, 10, -4 }, { -62899, 10, -4 }, { -39897, 10, -4 }, { -30813, 10, -4 }, { -7059, 10, -4 }, { 4689, 10, -4 }, { 17496, 10, -4 }, { 28911, 10, -4 }, { 3105, 10, -4 }, { 27278, 10, -4 }, { 14324, 10, -4 }, { 55675, 10, -4 }, { 50468, 10, -4 }, { 53936, 10, -4 }, { 63519, 10, -4 }, { 5312, 10, -3 }, { 66031, 10, -4 }, { 60832, 10, -4 }, { -53552, 10, -4 }, { -80284, 10, -4 }, { -80853, 10, -4 }, { -77473, 10, -4 }, { -60008, 10, -4 }, { -44323, 10, -4 }, { -70019, 10, -4 }, { -61406, 10, -4 }, { -50116, 10, -4 }, { -34854, 10, -4 }, { -68436, 10, -4 }, { -5475, 10, -3 }, { -70773, 10, -4 }, { -61718, 10, -4 }, { -52907, 10, -4 }, { -68343, 10, -4 }, { -34417, 10, -4 }, { -48494, 10, -4 }, { -28556, 10, -4 }, { -3565, 10, -3 }, { -18197, 10, -4 }, { 1871, 10, -3 }, { -6651, 10, -4 }, { 12803, 10, -4 }, { 4085, 10, -3 }, { 67703, 10, -4 }, { 49204, 10, -4 }, { 72062, 10, -4 }, { 62792, 10, -4 } }, y { { -10164, 10, -4 }, { 32482, 10, -4 }, { 18444, 10, -4 }, { 432, 10, -4 }, { 12741, 10, -4 }, { 16704, 10, -4 }, { -22445, 10, -4 }, { -3575, 10, -4 }, { -16842, 10, -4 }, { -11746, 10, -4 }, { 6215, 10, -4 }, { 10232, 10, -4 }, { -34848, 10, -4 }, { -5712, 10, -4 }, { 22385, 10, -4 }, { 18655, 10, -4 }, { 20259, 10, -4 }, { 12782, 10, -4 }, { 17771, 10, -4 }, { 10613, 10, -4 }, { 674, 10, -4 }, { -1392, 10, -4 }, { -6309, 10, -4 }, { -309, 10, -3 }, { -13356, 10, -4 }, { 11305, 10, -4 }, { -6235, 10, -4 }, { -26695, 10, -4 }, { -19524, 10, -4 }, { -2976, 10, -3 }, { -25522, 10, -4 }, { 825, 10, -4 }, { -15116, 10, -4 }, { -24196, 10, -4 }, { -9411, 10, -4 }, { -15906, 10, -4 }, { 9151, 10, -4 }, { 15171, 10, -4 }, { 13526, 10, -4 }, { 574, 10, -3 }, { -42584, 10, -4 }, { -39071, 10, -4 }, { -32481, 10, -4 }, { 3778, 10, -4 }, { -9857, 10, -4 }, { -12563, 10, -4 }, { 29245, 10, -4 }, { 28174, 10, -4 }, { 27696, 10, -4 }, { 11626, 10, -4 }, { 2615, 10, -4 }, { 27231, 10, -4 }, { -3455, 10, -4 }, { -15538, 10, -4 }, { 26746, 10, -4 }, { 1613, 10, -4 }, { -34881, 10, -4 }, { -21871, 10, -4 }, { -40126, 10, -4 } }, z { { -1909, 10, -3 }, { 2821, 10, -4 }, { 937, 10, -4 }, { -298, 10, -3 }, { 451, 10, -3 }, { -1498, 10, -4 }, { -2027, 10, -4 }, { 11793, 10, -4 }, { 4541, 10, -4 }, { -10716, 10, -4 }, { 2449, 10, -4 }, { -11269, 10, -4 }, { -10333, 10, -4 }, { 24879, 10, -4 }, { -2872, 10, -4 }, { 8809, 10, -4 }, { 1827, 10, -4 }, { -2715, 10, -4 }, { -364, 10, -4 }, { -4359, 10, -4 }, { -9336, 10, -4 }, { -11416, 10, -4 }, { -13775, 10, -4 }, { 3276, 10, -4 }, { -4627, 10, -4 }, { 325, 10, -4 }, { 14493, 10, -4 }, { -1185, 10, -4 }, { 17873, 10, -4 }, { 10029, 10, -4 }, { 5852, 10, -4 }, { 14429, 10, -4 }, { -3186, 10, -4 }, { 11491, 10, -4 }, { -19425, 10, -4 }, { -14545, 10, -4 }, { -5702, 10, -4 }, { 8436, 10, -4 }, { -19675, 10, -4 }, { -15614, 10, -4 }, { -4096, 10, -4 }, { -14755, 10, -4 }, { -1847, 10, -3 }, { 3022, 10, -3 }, { 23233, 10, -4 }, { 31464, 10, -4 }, { -9477, 10, -4 }, { 62, 10, -3 }, { 14579, 10, -4 }, { 15662, 10, -4 }, { 3982, 10, -4 }, { 4896, 10, -4 }, { -11721, 10, -4 }, { -19343, 10, -4 }, { 98, 10, -4 }, { 20755, 10, -4 }, { -7189, 10, -4 }, { 26593, 10, -4 }, { 12606, 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 "013EAE970000001B" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 861392, 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 { 45686, 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 { "10066227 112 10447928365015797131", "10939801 23 18200592635150919926", "11135609 99 18334857195654208926", "11963148 33 18340199786592863614", "11991303 11 14201695181706166617", "12166972 35 17967256403059902533", "13383668 362 18269816736954530416", "13533116 47 18335419054806762712", "1361 4 18409448128295034471", "13782708 43 17894630340082602069", "13944108 23 8357445624339595678", "14211702 104 18411139117112139990", "14251757 52 11527943452555533306", "15064981 113 14273727439542013155", "15183329 4 18409171030101099103", "15326921 28 17556876728494884473", "15352257 5 18410012156522390115", "16110190 28 17989491844578817063", "16994733 274 12103545495253012510", "17780758 139 17632304501912316025", "190975 80 18201719582903071511", "19377110 9 17418099784296110889", "19958102 18 17095242536112169427", "20028762 73 18339359669879068830", "2026 5 17967531242866334427", "20691028 202 9511460017861346147", "21197605 99 18413388748474106862", "21987483 16 18267861855580645130", "22149856 69 17417545634893994913", "23522609 53 18122940696187887389", "2748736 6 9439405705421161775", "3383291 50 18261111863767802475", "3711267 37 12319154271025793378", "393628 194 9150911485730439459", "4058900 60 9583525334356656301", "439807 62 18335420180051205991", "44880568 143 16371001897491496789", "50009960 94 17824807959328633498", "5104073 3 18059858320291555816", "5718773 13 18261109651684635603", "59682541 52 13840264771553294592", "6898599 12 8285611209846123408", "9689198 14 12391510901538438957", "9980921 221 12613036020231070015" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59455, 10, -2 }, { 2397, 10, -2 }, { 337, 10, -2 }, { 157, 10, -2 }, { 1354, 10, -2 }, { 99, 10, -2 }, { 38, 10, -2 }, { 1634, 10, -2 }, { 746, 10, -2 }, { 65, 10, -2 }, { 7, 10, -2 }, { 15, 10, -2 }, { 73, 10, -2 }, { -165, 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 { 1255512, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3335, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 27, 90, 151, 116, 84, 106, 110, 107, 79, 61, 28, 14, 117, 2, 1, 140, 66, 13, 64, 52, 77, 136, 10, 63, 37, 58, 122, 101, 45, 104, 134, 88, 147, 36, 75, 130, 150, 102, 114, 145, 6, 42, 148, 124, 72, 92, 51, 8, 3, 126, 137, 44, 78, 115, 57, 149, 144, 68, 82, 98, 50, 103, 53, 9, 30, 65, 11, 47, 94, 129, 139, 131, 83, 118, 49, 16, 56, 29, 54, 81, 109, 59, 142, 21, 12, 20, 69, 105, 7, 96, 74, 93, 39, 112, 141, 4, 87, 146, 55, 152, 123, 111, 22, 80, 34, 138, 120, 43, 67, 41, 143, 97, 128, 95, 71, 25, 5, 35, 108, 70, 121, 119, 60, 40, 99, 62, 86, 31, 26, 76, 91, 33, 133, 85, 17, 73, 18, 15, 23, 125, 113, 19, 48, 89, 38, 100, 132, 24, 46, 32, 135, 127 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.2", "10 0.27", "11 0.27", "12 0.27", "16 0.3", "17 0.54", "18 0.09", "19 -0.15", "2 -0.57", "20 0.12", "21 -0.15", "22 0.1", "23 -0.15", "24 0.09", "25 0.1", "26 0.54", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.81", "5 -0.73", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.55" } }, { 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 { 76, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 18 19 20 21 22 23 rings", "6 24 25 27 28 29 30 rings", "6 4 7 8 9 10 11 rings", "7 1 6 20 22 24 25 26 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }