PC-Compounds ::= { { id { id cid 24819388 }, 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 }, element { f, f, f, 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, 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, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 25, 25, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 24, 24, 24, 18, 21, 8, 23, 26, 20, 26, 46, 25, 29, 31, 11, 12, 32, 33, 13, 34, 35, 14, 36, 37, 15, 38, 39, 15, 16, 17, 18, 40, 19, 41, 19, 42, 22, 24, 43, 23, 44, 45, 28, 29, 27, 26, 27, 47, 30, 48, 49, 31, 50, 51 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 7, top 22, bottom 24, below 43, 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 }, conformers { { x { { 49638, 10, -4 }, { 57171, 10, -4 }, { 68883, 10, -4 }, { -31248, 10, -4 }, { -3639, 10, -4 }, { 26899, 10, -4 }, { 35414, 10, -4 }, { 9928, 10, -4 }, { 6738, 10, -3 }, { -88537, 10, -4 }, { -94932, 10, -4 }, { -7393, 10, -3 }, { -87915, 10, -4 }, { -66272, 10, -4 }, { -72873, 10, -4 }, { -52249, 10, -4 }, { -65308, 10, -4 }, { -44848, 10, -4 }, { -51374, 10, -4 }, { 4916, 10, -3 }, { -24301, 10, -4 }, { 56286, 10, -4 }, { -9541, 10, -4 }, { 56349, 10, -4 }, { 11765, 10, -4 }, { 24851, 10, -4 }, { -166, 10, -4 }, { 58343, 10, -4 }, { 60956, 10, -4 }, { 64914, 10, -4 }, { 69196, 10, -4 }, { -94002, 10, -4 }, { -89167, 10, -4 }, { -105569, 10, -4 }, { -94305, 10, -4 }, { -69116, 10, -4 }, { -73498, 10, -4 }, { -90728, 10, -4 }, { -91432, 10, -4 }, { -47068, 10, -4 }, { -70279, 10, -4 }, { -46286, 10, -4 }, { 48963, 10, -4 }, { -27029, 10, -4 }, { -26326, 10, -4 }, { 33246, 10, -4 }, { -1771, 10, -4 }, { 54769, 10, -4 }, { 59661, 10, -4 }, { 66589, 10, -4 }, { 74356, 10, -4 } }, y { { -27131, 10, -4 }, { -15351, 10, -4 }, { -17023, 10, -4 }, { -1263, 10, -4 }, { -3259, 10, -4 }, { -16692, 10, -4 }, { -3401, 10, -4 }, { -2106, 10, -4 }, { 29413, 10, -4 }, { 2154, 10, -3 }, { 8101, 10, -4 }, { 21721, 10, -4 }, { -3129, 10, -4 }, { 9418, 10, -4 }, { -2424, 10, -4 }, { 9642, 10, -4 }, { -13676, 10, -4 }, { -1643, 10, -4 }, { -13289, 10, -4 }, { -3589, 10, -4 }, { -13161, 10, -4 }, { 932, 10, -3 }, { -10857, 10, -4 }, { -15822, 10, -4 }, { -9097, 10, -4 }, { -10033, 10, -4 }, { -14829, 10, -4 }, { 13095, 10, -4 }, { 17754, 10, -4 }, { 25019, 10, -4 }, { 32751, 10, -4 }, { 29632, 10, -4 }, { 2339, 10, -3 }, { 8237, 10, -4 }, { 6252, 10, -4 }, { 30684, 10, -4 }, { 22428, 10, -4 }, { -2623, 10, -4 }, { -12754, 10, -4 }, { 1869, 10, -3 }, { -22825, 10, -4 }, { -22409, 10, -4 }, { -4666, 10, -4 }, { -2147, 10, -3 }, { -15743, 10, -4 }, { 1538, 10, -4 }, { -20941, 10, -4 }, { 7032, 10, -4 }, { 1538, 10, -3 }, { 28186, 10, -4 }, { 42148, 10, -4 } }, z { { 2988, 10, -4 }, { -13686, 10, -4 }, { 4666, 10, -4 }, { -539, 10, -4 }, { -12407, 10, -4 }, { 17824, 10, -4 }, { 838, 10, -4 }, { -9634, 10, -4 }, { 9482, 10, -4 }, { 1812, 10, -4 }, { 506, 10, -3 }, { 6277, 10, -4 }, { -2554, 10, -4 }, { 2093, 10, -4 }, { -1684, 10, -4 }, { 2538, 10, -4 }, { -5287, 10, -4 }, { -97, 10, -3 }, { -4902, 10, -4 }, { 5295, 10, -4 }, { -4248, 10, -4 }, { 1888, 10, -4 }, { -2829, 10, -4 }, { -2, 10, -2 }, { 1603, 10, -4 }, { 7395, 10, -4 }, { 6333, 10, -4 }, { -11335, 10, -4 }, { 11841, 10, -4 }, { -14162, 10, -4 }, { -3492, 10, -4 }, { 6783, 10, -4 }, { -8987, 10, -4 }, { 2436, 10, -4 }, { 1586, 10, -3 }, { 2187, 10, -4 }, { 17218, 10, -4 }, { -13149, 10, -4 }, { 1349, 10, -4 }, { 5642, 10, -4 }, { -8426, 10, -4 }, { -7827, 10, -4 }, { 16214, 10, -4 }, { 238, 10, -3 }, { -14718, 10, -4 }, { -7779, 10, -4 }, { 15093, 10, -4 }, { -196, 10, -2 }, { 22354, 10, -4 }, { -24394, 10, -4 }, { -5162, 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 "017AB6BC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 638067, 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 { 45695, 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 16443343208563179492", "10554248 39 17917424281436674142", "11135609 127 18130499825938091736", "11181472 205 17988090976481085051", "11315181 36 18408039620884845543", "11578821 258 18408038499535573781", "11991303 11 16199861877762479693", "12089408 11 18344144788028207407", "125118 31 18411700984617758184", "12522641 24 18115023005539457514", "12539765 74 18273219681596824223", "12664476 115 18186239516231464660", "13617811 41 15410900669617225978", "13782708 43 9223241736437935430", "13944108 23 18337112376050729004", "14118638 360 15338847413364728983", "14251757 52 18341894108135518936", "14251764 18 18408322190545388933", "14347424 109 18409444774531867562", "14537116 161 17560801043801115848", "14565420 104 17967527978574774586", "14849402 71 18335140942637094173", "14933364 13 18342455937455884395", "15131766 46 18057032735039554644", "15183329 4 17060346231426473178", "15198563 99 15267076821688754137", "15461852 350 17561074823039905479", "15554971 5 18342168973653433191", "1577012 14 18343298193416807263", "15840311 113 18261115162032860964", "16994733 274 18408318904447385377", "1754908 1 16226050007401241233", "17686467 74 18262235638635477545", "19301679 30 11026062565664540658", "2026 5 9727371116319424357", "20771845 171 17418103096333088190", "21057603 40 15554460586640968628", "21130935 74 18260830401675993291", "21521239 73 11312058746751532996", "22149856 69 15719668745711635869", "22224240 67 17530683208671781483", "23576562 1 16414339251954677153", "24771293 8 17968656137512829076", "249057 25 17917439670652733234", "3418910 222 18060146436390571449", "3711267 37 18272942630731976977", "4073 2 18334297595759733923", "4093350 32 18343023294204072382", "4173938 188 17677057945409955299", "4197921 191 18272654527944916857", "444735 82 18409451388106608133", "45270241 37 18342183249729411542", "4625314 4 18412827958446045975", "5265222 85 18200592609492736791", "54076057 255 18273492394634185040", "5758199 1 18186519917139374867", "6328613 192 18411419535721788833", "636775 72 18341614756218559065", "6438161 24 10303817566270209540", "9962374 69 14201695199534926707" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58359, 10, -2 }, { 323, 10, -1 }, { 287, 10, -2 }, { 108, 10, -2 }, { 3323, 10, -2 }, { 156, 10, -2 }, { 2, 10, -2 }, { 1886, 10, -2 }, { -71, 10, -2 }, { -515, 10, -2 }, { -16, 10, -2 }, { -151, 10, -2 }, { 1, 10, -1 }, { -169, 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 { 1266893, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3191, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 48, 68, 6, 64, 50, 69, 28, 67, 23, 39, 19, 72, 37, 44, 49, 26, 73, 33, 4, 63, 5, 77, 46, 18, 7, 17, 12, 61, 75, 13, 40, 20, 52, 71, 27, 2, 15, 31, 29, 53, 47, 60, 36, 51, 66, 58, 62, 57, 42, 55, 74, 10, 11, 59, 8, 54, 65, 25, 56, 38, 22, 43, 78, 9, 14, 45, 24, 30, 3, 70, 76, 34, 21, 32, 16, 35, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.34", "12 0.14", "13 0.14", "14 -0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.34", "20 0.44", "21 0.46", "22 -0.14", "23 -0.04", "24 1.02", "25 0.2", "26 0.72", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.34", "30 -0.15", "31 0.16", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.02", "50 0.15", "51 0.15", "6 -0.57", "7 -0.73", "8 -0.41", "9 -0.62" } }, { 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 { 88, 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 4 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "5 5 8 23 25 27 rings", "6 10 11 12 13 14 15 rings", "6 14 15 16 17 18 19 rings", "6 9 22 28 29 30 31 rings" } } }, count { heavy-atom 31, 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 } } }