PC-Compounds ::= { { id { id cid 61700204 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 13, 15, 7, 15, 8, 20, 14, 15, 11, 30, 31, 9, 10, 11, 8, 12, 9, 21, 12, 22, 23, 24, 25, 14, 16, 17, 18, 26, 19, 27, 19, 28, 29, 32, 33, 34 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 23569, 10, -4 }, { -1543, 10, -4 }, { -8157, 10, -4 }, { 12216, 10, -4 }, { -5947, 10, -3 }, { -36435, 10, -4 }, { -13188, 10, -4 }, { -16338, 10, -4 }, { -27962, 10, -4 }, { -33284, 10, -4 }, { -48868, 10, -4 }, { -2166, 10, -3 }, { 33137, 10, -4 }, { 25318, 10, -4 }, { 10218, 10, -4 }, { 46594, 10, -4 }, { 31198, 10, -4 }, { 52169, 10, -4 }, { 4459, 10, -3 }, { -12106, 10, -4 }, { -3092, 10, -3 }, { -39798, 10, -4 }, { -46629, 10, -4 }, { -52627, 10, -4 }, { -19254, 10, -4 }, { 52573, 10, -4 }, { 25368, 10, -4 }, { 62569, 10, -4 }, { 49096, 10, -4 }, { -67735, 10, -4 }, { -56599, 10, -4 }, { -12308, 10, -4 }, { -21568, 10, -4 }, { -4458, 10, -4 } }, y { { -15502, 10, -4 }, { -17941, 10, -4 }, { 6449, 10, -4 }, { -3237, 10, -4 }, { 8501, 10, -4 }, { 261, 10, -3 }, { -11006, 10, -4 }, { 1141, 10, -4 }, { 795, 10, -3 }, { -9537, 10, -4 }, { 9884, 10, -4 }, { -16345, 10, -4 }, { -4303, 10, -4 }, { 1293, 10, -4 }, { -12039, 10, -4 }, { -728, 10, -4 }, { 10801, 10, -4 }, { 8704, 10, -4 }, { 14406, 10, -4 }, { 18901, 10, -4 }, { 17429, 10, -4 }, { -13831, 10, -4 }, { 20512, 10, -4 }, { 6183, 10, -4 }, { -25805, 10, -4 }, { -514, 10, -3 }, { 15319, 10, -4 }, { 11611, 10, -4 }, { 21727, 10, -4 }, { 13553, 10, -4 }, { 13017, 10, -4 }, { 269, 10, -2 }, { 18024, 10, -4 }, { 21627, 10, -4 } }, z { { 1298, 10, -3 }, { 4569, 10, -4 }, { 16614, 10, -4 }, { -6664, 10, -4 }, { -93, 10, -4 }, { -6229, 10, -4 }, { 1012, 10, -4 }, { 7101, 10, -4 }, { 348, 10, -3 }, { -12318, 10, -4 }, { -10091, 10, -4 }, { -8697, 10, -4 }, { 4017, 10, -4 }, { -6134, 10, -4 }, { 2865, 10, -4 }, { 5835, 10, -4 }, { -14754, 10, -4 }, { -2833, 10, -4 }, { -13, 10, -1 }, { 22341, 10, -4 }, { 7852, 10, -4 }, { -19884, 10, -4 }, { -11615, 10, -4 }, { -19703, 10, -4 }, { -1347, 10, -3 }, { 13751, 10, -4 }, { -22729, 10, -4 }, { -1598, 10, -4 }, { -19646, 10, -4 }, { -327, 10, -3 }, { 8585, 10, -4 }, { 14861, 10, -4 }, { 27788, 10, -4 }, { 29688, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03AD786C00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 592746, 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 { 30518, 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 { "10498660 4 17917712426434128650", "11640471 11 18335709320990678026", "12236239 1 18410288107870516751", "12596602 18 7781514828193296502", "12633257 1 14129066949301200972", "12788726 201 17703229503777752225", "12839892 36 11819279932335136617", "13533116 47 18059290951312710702", "13544592 145 15051726500110999031", "14386348 63 16128372696575536303", "14573314 32 14261350228906188193", "14576447 43 12319744670088062300", "14790565 3 17773603720139689097", "15295992 7 16443353108415629268", "15342168 16 17749115512248666446", "15475509 8 16414930664724798281", "17357779 13 16415477164151388584", "17959699 21 18409164419834999253", "1813 80 11023837205706096018", "192875 21 18411419505784014672", "19862831 5 18342459252970027478", "20157964 124 17894624817145068959", "20715895 44 17901089833889979653", "20871999 31 17203613657757290921", "21713013 43 14836134221334496312", "22079108 93 16588027913940291585", "22620623 9 15984824779638899889", "23402539 116 17846770823797790878", "235170 7 16128666240874968420", "23557571 272 16415478220808302224", "23559900 14 17775562048821398530", "2838139 119 17821999917682595685", "2871803 45 14836408021082998774", "3268164 11 17418097598321352192", "3472631 163 18412265064194986757", "351380 180 17167859751145135389", "351380 3 10015865383734952004", "4028521 119 18131353011662458532", "4325135 7 18113337544487140423", "4340502 62 17313393297026828891", "465052 167 9439106702936208149", "474 4 18040715853069434858", "5104073 3 17313660585684512080", "57724786 102 16733274529493361260", "633830 44 18040436629188649406", "6913067 236 15841541969114795374", "8272917 22 17967810510139852002", "83771 10 11743842464811226854" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39374, 10, -2 }, { 1098, 10, -2 }, { 175, 10, -2 }, { 157, 10, -2 }, { 134, 10, -2 }, { 24, 10, -2 }, { 71, 10, -2 }, { -494, 10, -2 }, { -274, 10, -2 }, { -39, 10, -2 }, { 7, 10, -2 }, { 42, 10, -2 }, { -53, 10, -2 }, { -148, 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 { 847458, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2186, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 18, 53, 37, 48, 35, 8, 33, 31, 20, 50, 28, 6, 43, 27, 4, 45, 41, 36, 7, 17, 51, 52, 19, 23, 39, 26, 49, 32, 2, 30, 25, 16, 47, 1, 42, 46, 11, 9, 44, 38, 40, 5, 14, 12, 22, 29, 24, 21, 10, 13, 15, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 -0.15", "11 0.41", "12 -0.15", "13 0.04", "14 0.23", "15 0.44", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.15", "20 0.28", "21 0.15", "22 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.36", "31 0.36", "4 -0.57", "5 -0.99", "6 -0.14", "7 0.08", "8 0.08", "9 -0.15" } }, { 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 { 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 3 acceptor", "1 5 cation", "1 5 donor", "5 1 4 13 14 15 rings", "6 13 14 16 17 18 19 rings", "6 6 7 8 9 10 12 rings" } } }, count { heavy-atom 20, 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 1 } } }