PC-Compounds ::= { { id { id cid 51515583 }, 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 }, element { s, o, o, n, n, 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, 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, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 16, 25, 14, 17, 9, 14, 36, 11, 17, 18, 7, 19, 23, 8, 26, 10, 12, 13, 15, 34, 35, 14, 16, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 20, 19, 21, 22, 47, 48, 24, 49, 27, 50, 28, 51, 26, 30, 25, 52, 53, 31, 29, 54, 29, 55, 56, 32, 57, 33, 58, 33, 59, 60 }, order { single, single, double, double, 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, double, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 5, top 16, bottom 14, below 37, parity counterclockwise, 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 }, conformers { { x { { -3548, 10, -4 }, { 22395, 10, -4 }, { -7607, 10, -4 }, { 35754, 10, -4 }, { 5691, 10, -4 }, { -30204, 10, -4 }, { -35848, 10, -4 }, { -4799, 10, -3 }, { 47862, 10, -4 }, { 52649, 10, -4 }, { 1308, 10, -3 }, { 58772, 10, -4 }, { 4515, 10, -3 }, { 23998, 10, -4 }, { 5556, 10, -3 }, { 4138, 10, -4 }, { -5681, 10, -4 }, { 10843, 10, -4 }, { -16237, 10, -4 }, { 1021, 10, -4 }, { 15303, 10, -4 }, { 113, 10, -2 }, { -38534, 10, -4 }, { -7794, 10, -4 }, { -11078, 10, -4 }, { -49888, 10, -4 }, { 20221, 10, -4 }, { 16217, 10, -4 }, { 20677, 10, -4 }, { -37275, 10, -4 }, { -60839, 10, -4 }, { -48269, 10, -4 }, { -5984, 10, -3 }, { 61791, 10, -4 }, { 45326, 10, -4 }, { 35985, 10, -4 }, { 17899, 10, -4 }, { 60202, 10, -4 }, { 56068, 10, -4 }, { 6839, 10, -3 }, { 38129, 10, -4 }, { 54411, 10, -4 }, { 40971, 10, -4 }, { 46883, 10, -4 }, { 58145, 10, -4 }, { 6404, 10, -3 }, { -14114, 10, -4 }, { -16875, 10, -4 }, { 4815, 10, -4 }, { 15048, 10, -4 }, { 777, 10, -3 }, { -11535, 10, -4 }, { -17546, 10, -4 }, { 23706, 10, -4 }, { 16552, 10, -4 }, { 24505, 10, -4 }, { -28376, 10, -4 }, { -69859, 10, -4 }, { -47805, 10, -4 }, { -6821, 10, -3 } }, y { { -20141, 10, -4 }, { -6473, 10, -4 }, { -3348, 10, -4 }, { -12569, 10, -4 }, { 5934, 10, -4 }, { 1158, 10, -3 }, { 15899, 10, -4 }, { 10552, 10, -4 }, { -15368, 10, -4 }, { -2591, 10, -4 }, { -5679, 10, -4 }, { -19796, 10, -4 }, { -26809, 10, -4 }, { -8336, 10, -4 }, { 9312, 10, -4 }, { -17704, 10, -4 }, { 5226, 10, -4 }, { 19044, 10, -4 }, { 15965, 10, -4 }, { -27617, 10, -4 }, { 27982, 10, -4 }, { 22611, 10, -4 }, { 3314, 10, -4 }, { -3734, 10, -3 }, { -3449, 10, -3 }, { 2795, 10, -4 }, { 40489, 10, -4 }, { 35117, 10, -4 }, { 44056, 10, -4 }, { -3518, 10, -4 }, { -4954, 10, -4 }, { -11212, 10, -4 }, { -1193, 10, -3 }, { -4888, 10, -4 }, { 567, 10, -4 }, { -1391, 10, -3 }, { -3393, 10, -4 }, { -12592, 10, -4 }, { -29301, 10, -4 }, { -21246, 10, -4 }, { -23967, 10, -4 }, { -29943, 10, -4 }, { -35559, 10, -4 }, { 12006, 10, -4 }, { 18039, 10, -4 }, { 7395, 10, -4 }, { 24795, 10, -4 }, { 18755, 10, -4 }, { -28044, 10, -4 }, { 25304, 10, -4 }, { 15791, 10, -4 }, { -45986, 10, -4 }, { -40141, 10, -4 }, { 47442, 10, -4 }, { 37903, 10, -4 }, { 53793, 10, -4 }, { -2803, 10, -4 }, { -5569, 10, -4 }, { -16712, 10, -4 }, { -17994, 10, -4 } }, z { { 22934, 10, -4 }, { -16451, 10, -4 }, { -15705, 10, -4 }, { 1534, 10, -4 }, { 1581, 10, -4 }, { -8312, 10, -4 }, { -1971, 10, -3 }, { -20441, 10, -4 }, { -6001, 10, -4 }, { -13301, 10, -4 }, { 589, 10, -3 }, { 3876, 10, -4 }, { -15869, 10, -4 }, { -4405, 10, -4 }, { -4223, 10, -4 }, { 7827, 10, -4 }, { -7042, 10, -4 }, { 5503, 10, -4 }, { -462, 10, -3 }, { -1217, 10, -4 }, { -4232, 10, -4 }, { 18979, 10, -4 }, { -1341, 10, -4 }, { 433, 10, -3 }, { 174, 10, -2 }, { -931, 10, -3 }, { -492, 10, -4 }, { 22721, 10, -4 }, { 12985, 10, -4 }, { 10737, 10, -4 }, { -522, 10, -3 }, { 14705, 10, -4 }, { 689, 10, -3 }, { -18936, 10, -4 }, { -20815, 10, -4 }, { 11603, 10, -4 }, { 15489, 10, -4 }, { 12001, 10, -4 }, { 8639, 10, -4 }, { -1167, 10, -4 }, { -23766, 10, -4 }, { -20823, 10, -4 }, { -10754, 10, -4 }, { 1869, 10, -4 }, { -10317, 10, -4 }, { 2409, 10, -4 }, { -10724, 10, -4 }, { 594, 10, -3 }, { -11345, 10, -4 }, { -14763, 10, -4 }, { 26669, 10, -4 }, { -996, 10, -4 }, { 23961, 10, -4 }, { -8072, 10, -4 }, { 33213, 10, -4 }, { 15898, 10, -4 }, { 16851, 10, -4 }, { -11218, 10, -4 }, { 24073, 10, -4 }, { 10261, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031210BF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 101485, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45777, 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 { "10032420 55 17676760977579144395", "10366900 7 18188479182683222357", "10653451 467 18340755036213229240", "10675989 125 16747041192404603525", "10930396 42 18194936640617794274", "11421498 54 18049438136904646305", "11578080 2 17977121367497319576", "12035758 1 18411131480997547746", "12058002 1 17058683756881830814", "12107698 1 18131072619703471201", "12597179 24 18124587849977387472", "12788726 201 18196654000154476282", "13149001 5 18410293644431196018", "13402501 40 18260837007588349603", "13590594 115 18130507448614057417", "13782708 43 18260270763152399619", "13911987 19 18337969912950740630", "14040221 97 17974864070785567164", "14787075 74 18410015399117086710", "14955137 171 18202286870388431061", "15324884 4 18041551559822825269", "15338160 23 17038089084209026817", "15439362 3 18338227279918277412", "15775530 1 18049438437900497226", "1813 80 17560529408351666340", "18681886 176 17240770609424675901", "20197701 30 17894912888838664022", "20775438 99 17982426476900330775", "21033648 29 18261379101196698197", "22393880 68 18261662732515685503", "23559900 14 18040149635226416813", "283562 15 18051412869042399528", "3178227 256 18409741655445603499", "469060 322 18122918538245126192", "484989 97 18260841414135156914", "5171179 24 18124315162577649690", "552612 73 18047760578740250156", "6669772 16 18267297815169753640", "6823239 73 17894907456010976677", "70251023 43 18129929119020591333" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64633, 10, -2 }, { 1215, 10, -2 }, { 484, 10, -2 }, { 195, 10, -2 }, { 536, 10, -2 }, { 262, 10, -2 }, { -36, 10, -2 }, { -402, 10, -2 }, { 414, 10, -2 }, { -437, 10, -2 }, { -226, 10, -2 }, { 55, 10, -2 }, { 28, 10, -2 }, { 298, 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 { 1374816, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3622, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 92, 27, 71, 123, 68, 72, 95, 117, 93, 18, 9, 65, 111, 113, 13, 74, 22, 32, 4, 99, 101, 80, 114, 55, 116, 34, 98, 104, 11, 109, 54, 17, 57, 36, 96, 110, 118, 26, 53, 33, 75, 48, 87, 61, 97, 78, 49, 83, 108, 7, 29, 103, 79, 5, 35, 115, 107, 59, 100, 119, 120, 84, 77, 20, 6, 70, 66, 52, 60, 112, 82, 86, 88, 30, 102, 105, 8, 3, 73, 41, 91, 106, 10, 39, 94, 90, 69, 28, 46, 15, 121, 85, 62, 50, 44, 31, 47, 124, 64, 122, 43, 38, 76, 14, 42, 81, 19, 89, 25, 67, 40, 58, 21, 24, 2, 37, 16, 23, 45, 63, 12, 56, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.08", "11 0.54", "14 0.57", "16 -0.14", "17 0.57", "18 0.12", "19 0.32", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.11", "26 0.23", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "36 0.37", "4 -0.73", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.31", "60 0.15", "7 -0.42", "8 -0.23", "9 0.3" } }, { 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 { 1, 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 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "3 9 12 13 hydrophobe", "5 1 16 20 24 25 rings", "5 6 7 8 23 26 rings", "6 18 21 22 27 28 29 rings", "6 23 26 30 31 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }