PC-Compounds ::= { { id { id cid 49865744 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 14, 18, 10, 12, 40, 5, 6, 24, 25, 7, 26, 27, 8, 28, 29, 9, 30, 31, 10, 32, 33, 11, 34, 35, 36, 37, 16, 38, 39, 13, 14, 18, 19, 15, 17, 20, 41, 42, 43, 18, 21, 44, 45, 46, 22, 47, 23, 48, 23, 49, 50 }, order { 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, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -598, 10, -3 }, { -5169, 10, -3 }, { -4345, 10, -4 }, { 3992, 10, -3 }, { 4736, 10, -3 }, { 24908, 10, -4 }, { 6242, 10, -3 }, { 16948, 10, -4 }, { 69794, 10, -4 }, { 1996, 10, -4 }, { 84943, 10, -4 }, { -16593, 10, -4 }, { -2818, 10, -3 }, { -1645, 10, -3 }, { -29148, 10, -4 }, { 9229, 10, -3 }, { -41071, 10, -4 }, { -41155, 10, -4 }, { -29398, 10, -4 }, { -29195, 10, -4 }, { -53091, 10, -4 }, { -41174, 10, -4 }, { -53109, 10, -4 }, { 41586, 10, -4 }, { 43921, 10, -4 }, { 43474, 10, -4 }, { 45499, 10, -4 }, { 21133, 10, -4 }, { 23314, 10, -4 }, { 66348, 10, -4 }, { 64313, 10, -4 }, { 21157, 10, -4 }, { 18377, 10, -4 }, { 67692, 10, -4 }, { 65887, 10, -4 }, { -2417, 10, -4 }, { 566, 10, -4 }, { 87105, 10, -4 }, { 88923, 10, -4 }, { 1918, 10, -4 }, { 10305, 10, -3 }, { 88837, 10, -4 }, { 90661, 10, -4 }, { -29918, 10, -4 }, { -38402, 10, -4 }, { -2107, 10, -3 }, { -20018, 10, -4 }, { -62534, 10, -4 }, { -41189, 10, -4 }, { -62435, 10, -4 } }, y { { -11499, 10, -4 }, { 15419, 10, -4 }, { 15293, 10, -4 }, { 14021, 10, -4 }, { 704, 10, -4 }, { 12218, 10, -4 }, { 2528, 10, -4 }, { 25282, 10, -4 }, { -10849, 10, -4 }, { 23983, 10, -4 }, { -9554, 10, -4 }, { 9728, 10, -4 }, { 16432, 10, -4 }, { -5229, 10, -4 }, { -12424, 10, -4 }, { -22854, 10, -4 }, { -5423, 10, -4 }, { 928, 10, -3 }, { 31448, 10, -4 }, { -26431, 10, -4 }, { -12389, 10, -4 }, { -33349, 10, -4 }, { -26335, 10, -4 }, { 18266, 10, -4 }, { 21178, 10, -4 }, { -637, 10, -3 }, { -3646, 10, -4 }, { 4902, 10, -4 }, { 7907, 10, -4 }, { 9418, 10, -4 }, { 7066, 10, -4 }, { 32549, 10, -4 }, { 29482, 10, -4 }, { -15483, 10, -4 }, { -17662, 10, -4 }, { 33988, 10, -4 }, { 20087, 10, -4 }, { -4804, 10, -4 }, { -292, 10, -3 }, { 9654, 10, -4 }, { -21326, 10, -4 }, { -2961, 10, -3 }, { -27737, 10, -4 }, { 35321, 10, -4 }, { 34631, 10, -4 }, { 36263, 10, -4 }, { -32137, 10, -4 }, { -7145, 10, -4 }, { -44208, 10, -4 }, { -31722, 10, -4 } }, z { { -414, 10, -3 }, { 1632, 10, -4 }, { -4923, 10, -4 }, { 589, 10, -4 }, { 1836, 10, -4 }, { 2942, 10, -4 }, { -189, 10, -4 }, { 1886, 10, -4 }, { 74, 10, -3 }, { 4695, 10, -4 }, { -981, 10, -4 }, { -3114, 10, -4 }, { -1649, 10, -4 }, { -2823, 10, -4 }, { -919, 10, -4 }, { -326, 10, -4 }, { 591, 10, -4 }, { 299, 10, -4 }, { -1795, 10, -4 }, { -624, 10, -4 }, { 2402, 10, -4 }, { 118, 10, -3 }, { 2692, 10, -4 }, { -9384, 10, -4 }, { 787, 10, -3 }, { -5591, 10, -4 }, { 11731, 10, -4 }, { -4287, 10, -4 }, { 12905, 10, -4 }, { 7385, 10, -4 }, { -9991, 10, -4 }, { 8946, 10, -4 }, { -8154, 10, -4 }, { 1046, 10, -3 }, { -6921, 10, -4 }, { 4373, 10, -4 }, { 14849, 10, -4 }, { -10625, 10, -4 }, { 6789, 10, -4 }, { -10598, 10, -4 }, { -1609, 10, -4 }, { -8216, 10, -4 }, { 9334, 10, -4 }, { 8428, 10, -4 }, { -7164, 10, -4 }, { -6994, 10, -4 }, { -1779, 10, -4 }, { 3604, 10, -4 }, { 1406, 10, -4 }, { 4097, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F8E41000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 452143, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35541, 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 { "10299344 5 18187368714847198662", "10319926 262 18342164579743634416", "10411042 1 18265897046325657711", "11524674 6 17275102838400882462", "117089 54 17899705840302425690", "11756154 67 18408042905358953820", "12107183 9 18411990130807363377", "12643181 29 18410288078227524420", "12760667 363 18341890839865639471", "14178184 131 18130783499611757838", "14251751 18 18411702123211281572", "14420673 8 18411139138576212634", "14866123 147 18411986866995650001", "15042514 8 18338234968457674549", "15183329 4 18259701182323212114", "15230672 131 18262792944247823026", "15510800 12 17917160403790405086", "16120349 21 18413114956808227929", "17492 89 18122061167708316579", "1813 80 17314777706314568565", "20982279 24 17605848126056014163", "21057603 238 17677041478321933327", "21267235 1 18335986449244161947", "23522609 53 18049477929825032332", "23559900 14 18267857462230521121", "23569917 315 18192715760401259699", "3004659 81 18187362139136425200", "335352 9 18410289203820569453", "4107672 100 17968374546609242988", "5104073 3 18130229375188161521", "559249 180 18411136930815192917", "6138700 20 18409166606289714618", "636775 8 18342748382755067654", "999808 66 18041290936183966803" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45661, 10, -2 }, { 2125, 10, -2 }, { 378, 10, -2 }, { 66, 10, -2 }, { 6063, 10, -2 }, { 47, 10, -2 }, { -1, 10, -2 }, { 1751, 10, -2 }, { -51, 10, -2 }, { -368, 10, -2 }, { -14, 10, -2 }, { -2, 10, -2 }, { -3, 10, -2 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 937657, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2631, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 106, 141, 2, 162, 58, 86, 115, 84, 50, 105, 65, 17, 43, 149, 38, 157, 37, 130, 26, 18, 131, 126, 85, 69, 134, 25, 107, 89, 21, 81, 29, 142, 55, 53, 78, 30, 147, 31, 97, 40, 88, 129, 153, 159, 83, 4, 56, 60, 54, 95, 45, 96, 22, 125, 12, 104, 108, 46, 72, 122, 82, 57, 62, 70, 34, 148, 124, 145, 87, 136, 35, 121, 102, 152, 98, 91, 119, 74, 161, 28, 41, 11, 76, 24, 52, 109, 120, 110, 150, 68, 8, 100, 36, 66, 140, 127, 93, 75, 27, 77, 48, 39, 3, 138, 14, 103, 117, 47, 144, 73, 42, 15, 23, 111, 114, 61, 44, 10, 94, 133, 155, 33, 139, 99, 13, 64, 79, 80, 71, 51, 92, 9, 6, 5, 146, 113, 20, 63, 112, 128, 158, 59, 19, 101, 116, 160, 67, 7, 137, 156, 132, 143, 118, 135, 49, 32, 16, 151, 154, 90, 123 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.57", "10 0.37", "12 0.11", "13 -0.12", "14 0.47", "15 0.09", "17 0.09", "18 0.47", "19 0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.87", "40 0.4", "47 0.15", "48 0.15", "49 0.15", "50 0.15" } }, { 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 { 9, 10, 0 } }, { 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 { "7", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 12 13 14 15 17 18 rings", "6 15 17 20 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 21 } } }