PC-Compounds ::= { { id { id cid 7308 }, 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 }, element { s, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 18, 19, 16, 54, 17, 55, 6, 8, 9, 10, 7, 11, 12, 13, 14, 16, 15, 17, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 18, 44, 19, 45, 22, 23, 20, 21, 22, 24, 23, 25, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, 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, 51, 52, 53, 54, 55 }, conformers { { x { { 118, 10, -4 }, { 43567, 10, -4 }, { -43597, 10, -4 }, { 32424, 10, -4 }, { -32458, 10, -4 }, { 27646, 10, -4 }, { -27782, 10, -4 }, { 24383, 10, -4 }, { 30402, 10, -4 }, { 47371, 10, -4 }, { -24572, 10, -4 }, { -30708, 10, -4 }, { -47564, 10, -4 }, { 17619, 10, -4 }, { -17524, 10, -4 }, { 336, 10, -2 }, { -33569, 10, -4 }, { 13206, 10, -4 }, { -13029, 10, -4 }, { 18992, 10, -4 }, { -18836, 10, -4 }, { 2919, 10, -3 }, { -29096, 10, -4 }, { 14608, 10, -4 }, { -14387, 10, -4 }, { 27689, 10, -4 }, { 13658, 10, -4 }, { 2595, 10, -3 }, { 20123, 10, -4 }, { 3217, 10, -3 }, { 37127, 10, -4 }, { 50141, 10, -4 }, { 49584, 10, -4 }, { 54069, 10, -4 }, { -13851, 10, -4 }, { -28087, 10, -4 }, { -26036, 10, -4 }, { -20393, 10, -4 }, { -32858, 10, -4 }, { -37315, 10, -4 }, { -50158, 10, -4 }, { -54289, 10, -4 }, { -49769, 10, -4 }, { 12881, 10, -4 }, { -128, 10, -2 }, { 33732, 10, -4 }, { -33638, 10, -4 }, { 405, 10, -3 }, { 20278, 10, -4 }, { 16167, 10, -4 }, { -20069, 10, -4 }, { -15875, 10, -4 }, { -3841, 10, -4 }, { 46331, 10, -4 }, { -4635, 10, -3 } }, y { { -1987, 10, -4 }, { 14024, 10, -4 }, { -12416, 10, -4 }, { -12144, 10, -4 }, { 13856, 10, -4 }, { -1969, 10, -4 }, { 2647, 10, -4 }, { -25262, 10, -4 }, { -6282, 10, -4 }, { -15806, 10, -4 }, { 27056, 10, -4 }, { 10532, 10, -4 }, { 17686, 10, -4 }, { -5939, 10, -4 }, { 4939, 10, -4 }, { 10336, 10, -4 }, { -10007, 10, -4 }, { 3115, 10, -4 }, { -542, 10, -3 }, { 15778, 10, -4 }, { -18079, 10, -4 }, { 19388, 10, -4 }, { -2037, 10, -3 }, { 25834, 10, -4 }, { -29509, 10, -4 }, { -32443, 10, -4 }, { -23849, 10, -4 }, { -30267, 10, -4 }, { -2698, 10, -4 }, { -13954, 10, -4 }, { 2001, 10, -4 }, { -23708, 10, -4 }, { -19472, 10, -4 }, { -7379, 10, -4 }, { 25971, 10, -4 }, { 35107, 10, -4 }, { 30633, 10, -4 }, { 7467, 10, -4 }, { 19316, 10, -4 }, { 2539, 10, -4 }, { 26413, 10, -4 }, { 9577, 10, -4 }, { 20117, 10, -4 }, { -15653, 10, -4 }, { 14613, 10, -4 }, { 2925, 10, -3 }, { -30217, 10, -4 }, { 28387, 10, -4 }, { 35177, 10, -4 }, { 22018, 10, -4 }, { -38639, 10, -4 }, { -27216, 10, -4 }, { -31828, 10, -4 }, { 23115, 10, -4 }, { -21713, 10, -4 } }, z { { -26226, 10, -4 }, { 1098, 10, -3 }, { 12619, 10, -4 }, { 13566, 10, -4 }, { 11432, 10, -4 }, { 2926, 10, -4 }, { 2743, 10, -4 }, { 12257, 10, -4 }, { 27708, 10, -4 }, { 12244, 10, -4 }, { 8594, 10, -4 }, { 26609, 10, -4 }, { 9803, 10, -4 }, { -5506, 10, -4 }, { -6427, 10, -4 }, { 2456, 10, -4 }, { 3716, 10, -4 }, { -15157, 10, -4 }, { -14639, 10, -4 }, { -16003, 10, -4 }, { -13648, 10, -4 }, { -7197, 10, -4 }, { -448, 10, -3 }, { -26166, 10, -4 }, { -22203, 10, -4 }, { 19881, 10, -4 }, { 14077, 10, -4 }, { 2624, 10, -4 }, { 29038, 10, -4 }, { 35346, 10, -4 }, { 30085, 10, -4 }, { 19325, 10, -4 }, { 215, 10, -3 }, { 14163, 10, -4 }, { 10638, 10, -4 }, { 15176, 10, -4 }, { -1668, 10, -4 }, { 28712, 10, -4 }, { 32813, 10, -4 }, { 30075, 10, -4 }, { 15908, 10, -4 }, { 12747, 10, -4 }, { -658, 10, -4 }, { -5376, 10, -4 }, { -7647, 10, -4 }, { -7812, 10, -4 }, { -368, 10, -3 }, { -24777, 10, -4 }, { -2537, 10, -3 }, { -3631, 10, -3 }, { -20091, 10, -4 }, { -32806, 10, -4 }, { -20383, 10, -4 }, { 8906, 10, -4 }, { 11875, 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 "00001C8C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1001063, 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 { 30446, 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 { "10165383 225 15839890605191060151", "11552529 35 18055891403072670150", "11578080 2 17762016181457911285", "11595378 159 18201158861969462235", "11640471 11 18412268366950697892", "11725454 13 15912751800463303367", "12156800 1 15157319928434081393", "12363563 72 15213014968373934453", "12403259 327 17314536758844116745", "12539773 59 18337372920854812139", "12596599 1 18113889442688083698", "12633257 1 18337952281529494496", "12707595 3 14562819862531637590", "12788726 201 17986385801308308607", "13103583 49 18189055296183943832", "13533116 47 17241346766882723041", "13583140 156 17605301608309199909", "13726171 33 17486799590135273584", "13965767 371 18339935796317167045", "14251764 3 15984810494044501035", "14468879 13 15554440791188759021", "14787075 74 16828105474321324916", "14957384 54 17703501160306333728", "15484559 13 8349170498672340403", "15635459 17 15936683869374705216", "173720 79 18410859850608202741", "17921350 177 16486679351560533026", "17974551 9 18265331707462857897", "1813 80 12902131785648905077", "18981168 100 16558761095782808415", "20715895 44 18121220866854871125", "20739085 24 18114181922029856742", "21427221 339 18411419479813425910", "21756936 100 17467108514087836428", "23557571 272 17131838728364935613", "23559900 14 17841739326009552431", "23598288 3 18342734152568404255", "238918 7 17397537611487861413", "3737641 26 17825382978203238938", "3797600 57 17977971272721143255", "392239 28 17618503624210600912", "6287921 2 18408042918249422706", "7097593 13 18334296448332727652", "77296 10 17676207983982199459", "7808743 9 17417535855338137112" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 5066, 10, -1 }, { 873, 10, -2 }, { 301, 10, -2 }, { 285, 10, -2 }, { 1, 10, -1 }, { 25, 10, -2 }, { -26, 10, -2 }, { -71, 10, -2 }, { 63, 10, -1 }, { 67, 10, -2 }, { -8, 10, -1 }, { -62, 10, -2 }, { -14, 10, -2 }, { -305, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 105776, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 294, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 5, 15, 10, 16, 6, 9, 2, 11, 12, 13, 14, 7, 8, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.2", "14 -0.15", "15 -0.15", "16 0.08", "17 0.08", "18 0.1", "19 0.1", "2 -0.53", "20 -0.14", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.14", "25 0.14", "3 -0.53", "4 0.14", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 0.14", "54 0.45", "55 0.45", "6 -0.14", "7 -0.14" } }, { 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 { 4, 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 { "6", "1 2 donor", "1 3 donor", "4 4 8 9 10 hydrophobe", "4 5 11 12 13 hydrophobe", "6 6 14 16 18 20 22 rings", "6 7 15 17 19 21 23 rings" } } }, count { heavy-atom 25, 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 20 } } }