PC-Compounds ::= { { id { id cid 886505 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 12, 16, 17, 22, 25, 7, 12, 16, 16, 17, 32, 10, 11, 9, 13, 14, 18, 26, 27, 13, 28, 14, 29, 15, 30, 31, 17, 19, 33, 34, 35, 20, 36, 21, 37, 22, 38, 23, 24, 39, 25, 40, 41 }, order { double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 15, ltop 12, lbottom 17, right 19, rtop 20, rbottom 36, parity any, type planar }, planar { left 20, ltop 19, lbottom 37, right 21, rtop 22, rbottom 38, parity any, type planar } }, 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 }, conformers { { x { { -8059, 10, -4 }, { -21996, 10, -4 }, { 22585, 10, -4 }, { 60099, 10, -4 }, { -15996, 10, -4 }, { -94, 10, -4 }, { -29796, 10, -4 }, { -56227, 10, -4 }, { -70427, 10, -4 }, { -32787, 10, -4 }, { -3983, 10, -3 }, { -6015, 10, -4 }, { -46066, 10, -4 }, { -5311, 10, -3 }, { 793, 10, -3 }, { -13483, 10, -4 }, { 11132, 10, -4 }, { -74649, 10, -4 }, { 18103, 10, -4 }, { 31978, 10, -4 }, { 42063, 10, -4 }, { 56375, 10, -4 }, { 66487, 10, -4 }, { 781, 10, -2 }, { 73681, 10, -4 }, { -71951, 10, -4 }, { -77044, 10, -4 }, { -2544, 10, -3 }, { -37975, 10, -4 }, { -48389, 10, -4 }, { -60924, 10, -4 }, { 1677, 10, -4 }, { -7367, 10, -3 }, { -85101, 10, -4 }, { -68508, 10, -4 }, { 162, 10, -2 }, { 35784, 10, -4 }, { 39813, 10, -4 }, { 66022, 10, -4 }, { 88403, 10, -4 }, { 78664, 10, -4 } }, y { { 15867, 10, -4 }, { -28782, 10, -4 }, { -2015, 10, -3 }, { -3991, 10, -4 }, { -6096, 10, -4 }, { -23807, 10, -4 }, { -1714, 10, -4 }, { 6688, 10, -4 }, { 11196, 10, -4 }, { 10639, 10, -4 }, { -9928, 10, -4 }, { 3852, 10, -4 }, { 1486, 10, -3 }, { -5707, 10, -4 }, { -135, 10, -3 }, { -20069, 10, -4 }, { -15761, 10, -4 }, { 19003, 10, -4 }, { 739, 10, -3 }, { 3391, 10, -4 }, { 12248, 10, -4 }, { 8757, 10, -4 }, { 17557, 10, -4 }, { 9467, 10, -4 }, { -3558, 10, -4 }, { 17422, 10, -4 }, { 2538, 10, -4 }, { 17031, 10, -4 }, { -19229, 10, -4 }, { 24463, 10, -4 }, { -12067, 10, -4 }, { -33817, 10, -4 }, { 12896, 10, -4 }, { 22131, 10, -4 }, { 27976, 10, -4 }, { 18095, 10, -4 }, { -6608, 10, -4 }, { 22898, 10, -4 }, { 28355, 10, -4 }, { 12721, 10, -4 }, { -13144, 10, -4 } }, z { { 2588, 10, -4 }, { -2856, 10, -4 }, { 1162, 10, -4 }, { 56, 10, -4 }, { -339, 10, -4 }, { 441, 10, -4 }, { -1003, 10, -4 }, { -2278, 10, -4 }, { -2967, 10, -4 }, { -6588, 10, -4 }, { 3954, 10, -4 }, { 855, 10, -4 }, { -7227, 10, -4 }, { 3313, 10, -4 }, { 622, 10, -4 }, { -836, 10, -4 }, { 814, 10, -4 }, { 9453, 10, -4 }, { 367, 10, -4 }, { 302, 10, -4 }, { 45, 10, -4 }, { 48, 10, -4 }, { 23, 10, -4 }, { 16, 10, -4 }, { 35, 10, -4 }, { -11871, 10, -4 }, { -4246, 10, -4 }, { -11356, 10, -4 }, { 9205, 10, -4 }, { -11756, 10, -4 }, { 7391, 10, -4 }, { 365, 10, -4 }, { 18492, 10, -4 }, { 8575, 10, -4 }, { 10767, 10, -4 }, { 224, 10, -4 }, { 281, 10, -4 }, { -56, 10, -4 }, { 9, 10, -4 }, { -4, 10, -4 }, { 37, 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 "000D86E900000001" }, { 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 { 901397, 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 { 45672, 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 { "10 15 17967533450616121761", "10050765 1 18122343471603334728", "10165383 225 18411699873033540281", "10411042 1 17760931041181603651", "106641 1 12685099193842432412", "11135609 99 8213840588728257729", "11315181 36 17060060392747172080", "11524674 6 17632858654907974734", "12236239 1 17894910763409529416", "12788726 201 17846217700534494472", "12838862 33 18338498798938541532", "13533116 47 17917429788323387350", "14251764 18 18333446547794040451", "14856354 85 15936697037876647979", "14933364 13 18333449854982467052", "15183329 4 18272937116045916896", "15716309 27 11097854094614787240", "15778101 99 18411138056466175435", "15849732 13 17967252005261038356", "15927050 60 18334853939573854450", "18608769 82 18338519741963896555", "19611394 137 17751092503671229427", "20281389 69 18113896061686282732", "20554085 129 17774990285743130282", "20621476 66 18335703875251818964", "21033648 29 18339631365404761376", "21150785 3 16845289445552578589", "21236236 1 18340485689490815647", "21279426 13 18412267220965018166", "21585482 111 18266179418977894377", "22224240 67 18040433300198162835", "23402539 116 18341889740670484076", "23559900 14 18201150074930676672", "2838139 119 18409722976042099925", "3004659 81 18335139805113585224", "3009799 131 17060337435760790416", "335352 9 18411417340809131412", "350125 39 18409445877942966608", "3545911 37 18409446985822807468", "4073 2 17896041108971605290", "4093350 32 17346039965575867630", "437795 83 18263911165302605437", "445580 204 17560527214024305033", "5104073 3 18188215308614665371", "5385378 56 18335985263838878786", "5758199 1 18412827967352082297", "59682541 35 18040442105382559265", "59755656 215 18412547583571241638", "59755656 520 18335132115861901711", "6669772 16 18130793325869190414", "7226269 152 18273216408499012640" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48105, 10, -2 }, { 2129, 10, -2 }, { 226, 10, -2 }, { 7, 10, -1 }, { 1571, 10, -2 }, { 122, 10, -2 }, { -1, 10, -2 }, { -1255, 10, -2 }, { -114, 10, -2 }, { -116, 10, -2 }, { -1, 10, -2 }, { -56, 10, -2 }, { -13, 10, -2 }, { -11, 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 { 1049171, 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 { 2583, 10, -1 } } } } }, 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, 2 } } } } }, 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 { "35", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.62", "13 -0.15", "14 -0.15", "15 0.03", "16 0.69", "17 0.62", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.11", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.01", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.28", "40 0.15", "41 0.15", "5 -0.24", "6 -0.49", "7 0.12", "8 -0.14", "9 0.14" } }, { 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 { 44, 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 { "9", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 4 22 23 24 25 rings", "6 5 6 12 15 16 17 rings", "6 7 8 10 11 13 14 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 3 } } }