PC-Compounds ::= { { id { id cid 70038347 }, 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 }, element { s, o, o, 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 }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 10, 11, 13, 14, 12, 7, 7, 8, 9, 12, 22, 10, 23, 24, 11, 25, 26, 27, 28, 29, 30, 13, 15, 16, 17, 16, 31, 32, 18, 19, 20, 33, 21, 34, 22, 35, 22, 36 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -3848, 10, -3 }, { -801, 10, -3 }, { -38168, 10, -4 }, { 63003, 10, -4 }, { 53102, 10, -4 }, { -36396, 10, -4 }, { 52668, 10, -4 }, { -49049, 10, -4 }, { -29005, 10, -4 }, { -46772, 10, -4 }, { -24364, 10, -4 }, { -32032, 10, -4 }, { -18963, 10, -4 }, { 2687, 10, -4 }, { -15377, 10, -4 }, { -1317, 10, -4 }, { 15396, 10, -4 }, { 27018, 10, -4 }, { 16125, 10, -4 }, { 39367, 10, -4 }, { 28473, 10, -4 }, { 40094, 10, -4 }, { -54354, 10, -4 }, { -55376, 10, -4 }, { -35679, 10, -4 }, { -20414, 10, -4 }, { -40617, 10, -4 }, { -56351, 10, -4 }, { -18833, 10, -4 }, { -17698, 10, -4 }, { -22037, 10, -4 }, { 4967, 10, -4 }, { 26777, 10, -4 }, { 7297, 10, -4 }, { 48213, 10, -4 }, { 28663, 10, -4 } }, y { { -32657, 10, -4 }, { 767, 10, -3 }, { 15618, 10, -4 }, { -4686, 10, -4 }, { -22846, 10, -4 }, { -1385, 10, -4 }, { -1096, 10, -3 }, { -7714, 10, -4 }, { -8142, 10, -4 }, { -21534, 10, -4 }, { -21997, 10, -4 }, { 9916, 10, -4 }, { 15595, 10, -4 }, { 15123, 10, -4 }, { 28027, 10, -4 }, { 27721, 10, -4 }, { 8488, 10, -4 }, { 15254, 10, -4 }, { -4724, 10, -4 }, { 8808, 10, -4 }, { -11171, 10, -4 }, { -4405, 10, -4 }, { -1498, 10, -4 }, { -8236, 10, -4 }, { -88, 10, -2 }, { -2248, 10, -4 }, { -20881, 10, -4 }, { -26027, 10, -4 }, { -26801, 10, -4 }, { -21351, 10, -4 }, { 36296, 10, -4 }, { 35785, 10, -4 }, { 25549, 10, -4 }, { -10329, 10, -4 }, { 14388, 10, -4 }, { -21466, 10, -4 } }, z { { -4314, 10, -4 }, { 259, 10, -3 }, { 13732, 10, -4 }, { -171, 10, -3 }, { 5645, 10, -4 }, { -2252, 10, -4 }, { 1648, 10, -4 }, { 1481, 10, -4 }, { -13002, 10, -4 }, { 749, 10, -3 }, { -8677, 10, -4 }, { 4725, 10, -4 }, { 1213, 10, -4 }, { -1241, 10, -4 }, { -3456, 10, -4 }, { -5051, 10, -4 }, { -511, 10, -4 }, { -4216, 10, -4 }, { 3903, 10, -4 }, { -3511, 10, -4 }, { 4609, 10, -4 }, { 903, 10, -4 }, { 8772, 10, -4 }, { -7463, 10, -4 }, { -2169, 10, -3 }, { -16264, 10, -4 }, { 16526, 10, -4 }, { 10286, 10, -4 }, { -16805, 10, -4 }, { -12, 10, -4 }, { -5472, 10, -4 }, { -8558, 10, -4 }, { -7693, 10, -4 }, { 6873, 10, -4 }, { -6474, 10, -4 }, { 8096, 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 "042CB34B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 513678, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4068, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10616163 171 18412825763496003566", "10622 236 17340672395213824927", "11045515 52 17967527986811508533", "11046707 91 18412543193318411089", "11315621 246 18410582751923761526", "11524674 6 17203322261068516927", "12107183 9 18340781420508071219", "12174731 88 17683507456305263378", "12553582 1 18337657694271005611", "12633257 1 16271647900886339939", "12969540 37 17834388300087298589", "13103583 49 18129958870100723707", "13167823 11 18410011018461317832", "13583140 156 15697714813876920792", "13911882 115 17917720063371719926", "14767858 380 18042700553895263788", "15042514 8 18411703153871622221", "15196674 1 18410011069557781185", "15352361 1 18409728503912812319", "15415430 10 18410856576967540197", "15537594 2 18265346168907997207", "16110190 28 18343025531412372275", "17349148 13 17603864494860677104", "17492 89 18122343755741290747", "17780758 139 18131350786938107809", "17857418 61 18410570678453979094", "19141452 34 18339929221070266393", "19319366 153 17043173239012817101", "200 152 18187081728631180372", "20281475 54 18410576218545527285", "20291156 8 18339358699157580277", "21267235 1 18409737274035505715", "21403212 168 18271255928908300467", "21673915 165 18411980243797493414", "221490 88 18336546122528056280", "22950370 63 18337393841370907391", "23379529 103 18341338837926943334", "23402539 116 18186801344676311704", "235170 7 15068341198374175658", "23522609 53 18120971380646992100", "23559900 14 18339631313105810056", "3004659 81 18041272248860408439", "335352 9 18410854370192906189", "339767 52 18338223942811999327", "46194498 28 16952524943447827471", "5104073 3 18272647944282226968", "5486654 36 18410019862015343057", "559249 180 18409728427114974017", "56633871 153 18270687584007417783", "7495541 125 17988637506948782664", "7970288 3 18338232799024832707", "9953998 17 18201708523673527770" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42316, 10, -2 }, { 121, 10, -1 }, { 335, 10, -2 }, { 9, 10, -1 }, { 973, 10, -2 }, { 21, 10, -2 }, { 3, 10, -2 }, { 93, 10, -1 }, { -118, 10, -2 }, { -226, 10, -2 }, { 23, 10, -2 }, { -67, 10, -2 }, { 6, 10, -2 }, { -114, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 900209, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 238, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 11, 17, 13, 18, 2, 14, 12, 5, 4, 10, 6, 15, 8, 3, 16, 7, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "28", "1 -0.46", "10 0.23", "11 0.23", "12 0.71", "13 0.05", "14 0.09", "15 -0.15", "16 -0.15", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 0.13", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.52", "5 -0.52", "6 -0.66", "7 0.91", "8 0.3", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "5 2 13 14 15 16 rings", "6 1 6 8 9 10 11 rings", "6 17 18 19 20 21 22 rings" } } }, count { heavy-atom 22, 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 } } }