PC-Compounds ::= { { id { id cid 68863376 }, 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 { br, o, o, 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 31, 31, 31 }, aid2 { 30, 22, 29, 23, 31, 11, 12, 14, 13, 15, 43, 16, 20, 18, 20, 9, 10, 13, 32, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 41, 42, 44, 45, 46, 16, 47, 48, 17, 18, 19, 21, 22, 49, 24, 23, 50, 23, 25, 26, 27, 51, 28, 52, 30, 53, 30, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, 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, 56, 57, 58, 59, 60 }, conformers { { x { { 77415, 10, -4 }, { -1793, 10, -3 }, { 4743, 10, -4 }, { -66095, 10, -4 }, { -16396, 10, -4 }, { 16499, 10, -4 }, { 2744, 10, -3 }, { -3847, 10, -3 }, { -43552, 10, -4 }, { -50189, 10, -4 }, { -55122, 10, -4 }, { -61543, 10, -4 }, { -27613, 10, -4 }, { -77281, 10, -4 }, { -6065, 10, -4 }, { 559, 10, -3 }, { 4849, 10, -4 }, { 16377, 10, -4 }, { -6661, 10, -4 }, { 269, 10, -2 }, { 16015, 10, -4 }, { -6745, 10, -4 }, { 4607, 10, -4 }, { 38785, 10, -4 }, { 51318, 10, -4 }, { 37768, 10, -4 }, { 62832, 10, -4 }, { 49283, 10, -4 }, { -29122, 10, -4 }, { 61814, 10, -4 }, { 551, 10, -4 }, { -34205, 10, -4 }, { -4688, 10, -3 }, { -35541, 10, -4 }, { -46782, 10, -4 }, { -53996, 10, -4 }, { -51474, 10, -4 }, { -58711, 10, -4 }, { -69838, 10, -4 }, { -58213, 10, -4 }, { -31825, 10, -4 }, { -24207, 10, -4 }, { -12497, 10, -4 }, { -81009, 10, -4 }, { -74491, 10, -4 }, { -85663, 10, -4 }, { -10009, 10, -4 }, { -2361, 10, -4 }, { -15322, 10, -4 }, { 24817, 10, -4 }, { 52455, 10, -4 }, { 28143, 10, -4 }, { 72524, 10, -4 }, { 48318, 10, -4 }, { -37107, 10, -4 }, { -32972, 10, -4 }, { -26872, 10, -4 }, { 1141, 10, -4 }, { 7132, 10, -4 }, { -9802, 10, -4 } }, y { { -36136, 10, -4 }, { 40663, 10, -4 }, { 51784, 10, -4 }, { -19152, 10, -4 }, { -11837, 10, -4 }, { -9136, 10, -4 }, { 10075, 10, -4 }, { -2191, 10, -3 }, { -9254, 10, -4 }, { -29224, 10, -4 }, { -12411, 10, -4 }, { -31715, 10, -4 }, { -18567, 10, -4 }, { -21636, 10, -4 }, { -8548, 10, -4 }, { -146, 10, -3 }, { 11969, 10, -4 }, { 17457, 10, -4 }, { 19782, 10, -4 }, { -2818, 10, -4 }, { 3087, 10, -3 }, { 3316, 10, -3 }, { 38708, 10, -4 }, { -10657, 10, -4 }, { -454, 10, -3 }, { -2437, 10, -3 }, { -12133, 10, -4 }, { -31965, 10, -4 }, { 34172, 10, -4 }, { -25846, 10, -4 }, { 54674, 10, -4 }, { -28579, 10, -4 }, { -1912, 10, -4 }, { -4501, 10, -4 }, { -38811, 10, -4 }, { -23337, 10, -4 }, { -18557, 10, -4 }, { -2959, 10, -4 }, { -3643, 10, -3 }, { -38819, 10, -4 }, { -12164, 10, -4 }, { -27832, 10, -4 }, { -17851, 10, -4 }, { -12217, 10, -4 }, { -28227, 10, -4 }, { -26212, 10, -4 }, { -2541, 10, -4 }, { -17813, 10, -4 }, { 15148, 10, -4 }, { 35385, 10, -4 }, { 6106, 10, -4 }, { -29417, 10, -4 }, { -7219, 10, -4 }, { -42635, 10, -4 }, { 41624, 10, -4 }, { 26078, 10, -4 }, { 30846, 10, -4 }, { 65488, 10, -4 }, { 49766, 10, -4 }, { 51482, 10, -4 } }, z { { 728, 10, -3 }, { -5878, 10, -4 }, { 5725, 10, -4 }, { 7293, 10, -4 }, { -5947, 10, -4 }, { -7482, 10, -4 }, { 2105, 10, -4 }, { -2126, 10, -4 }, { 4861, 10, -4 }, { -8759, 10, -4 }, { 14363, 10, -4 }, { 1191, 10, -4 }, { -12319, 10, -4 }, { 16384, 10, -4 }, { -15682, 10, -4 }, { -931, 10, -3 }, { -5717, 10, -4 }, { 134, 10, -4 }, { -773, 10, -3 }, { -1809, 10, -4 }, { 3864, 10, -4 }, { -3907, 10, -4 }, { 1896, 10, -4 }, { 331, 10, -4 }, { 59, 10, -4 }, { 2677, 10, -4 }, { 2129, 10, -4 }, { 4747, 10, -4 }, { -11894, 10, -4 }, { 4473, 10, -4 }, { 19047, 10, -4 }, { 5504, 10, -4 }, { -2597, 10, -4 }, { 10642, 10, -4 }, { -12849, 10, -4 }, { -1721, 10, -3 }, { 22699, 10, -4 }, { 18617, 10, -4 }, { -4219, 10, -4 }, { 8874, 10, -4 }, { -20175, 10, -4 }, { -1711, 10, -3 }, { 1311, 10, -4 }, { 20561, 10, -4 }, { 24685, 10, -4 }, { 11012, 10, -4 }, { -2397, 10, -3 }, { -20281, 10, -4 }, { -12266, 10, -4 }, { 8418, 10, -4 }, { -1843, 10, -4 }, { 3051, 10, -4 }, { 1863, 10, -4 }, { 6583, 10, -4 }, { -12692, 10, -4 }, { -5594, 10, -4 }, { -22085, 10, -4 }, { 20554, 10, -4 }, { 26286, 10, -4 }, { 20611, 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 "041AC59000000001" }, { 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 { 933053, 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 { 60932, 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 { "10190108 129 18266461104027759160", "10411042 1 18411132545965216582", "11456790 92 18337126622593569379", "11756154 5 18266730286396124888", "11991303 11 17753325370715608245", "12107183 9 18343028817780187899", "12342043 65 17750238178868587179", "12516196 113 18410011056995405722", "12788726 201 18337124375640020182", "13140716 1 18342731880504499716", "13673619 4 17894629266388920223", "13785724 45 18271257070172816990", "13911852 28 18409443708884541319", "13955234 65 17980196710072973569", "14400156 188 18261681479405218699", "14790565 3 17472419232354073181", "14849402 71 18196095670899874777", "15042514 8 18339358540048929988", "15064981 194 18194973942256298052", "15347590 135 18335967750027616626", "15475509 84 18130796672081015953", "15664458 50 17983847884022107280", "16992752 21 18411146801726654286", "17492 89 18265609880660308902", "17980427 26 17623278786130851332", "19246450 95 18269568135409986187", "19301679 30 18268435642048550094", "21049683 271 18189902092268651132", "23845131 108 17404024721348655096", "3552219 110 18261402139711815700", "4073 2 18052529973437436334", "4409770 3 18191579749417865229", "504843 32 17688304595445656644", "5104073 3 18196917900462771810", "513202 73 18335141951489801787", "58083652 198 18340188778538780438", "5912855 24 17973436608113065474", "6058803 2 17483950846176532319", "6697151 62 18194936695861726031", "79837 15 17693095167343930800", "86090 222 17313381296646234795", "9896288 288 17981043016642399642" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61225, 10, -2 }, { 1733, 10, -2 }, { 727, 10, -2 }, { 127, 10, -2 }, { 77, 10, -2 }, { 1073, 10, -2 }, { 2, 10, -1 }, { -3191, 10, -2 }, { 728, 10, -2 }, { -22, 10, -1 }, { 223, 10, -2 }, { -148, 10, -2 }, { 27, 10, -2 }, { 44, 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 { 1298953, 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 { 3514, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 41, 55, 16, 49, 40, 58, 48, 67, 60, 13, 47, 4, 36, 15, 26, 45, 63, 6, 27, 11, 29, 32, 61, 5, 37, 66, 9, 17, 34, 52, 35, 14, 25, 51, 42, 30, 7, 62, 22, 28, 39, 2, 38, 12, 59, 21, 3, 54, 23, 8, 56, 44, 65, 50, 43, 24, 10, 64, 46, 53, 33, 20, 31, 57, 19, 18 } } } } }, 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 { "33", "1 -0.11", "11 0.27", "12 0.27", "13 0.27", "14 0.27", "15 0.41", "16 0.17", "18 0.31", "19 -0.15", "2 -0.36", "20 0.62", "21 -0.15", "22 0.08", "23 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "30 0.11", "31 0.28", "4 -0.81", "43 0.36", "49 0.15", "5 -0.9", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.62", "7 -0.62" } }, { 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 { 82, 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 { "12", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 6 acceptor", "3 6 7 20 cation", "6 17 18 19 21 22 23 rings", "6 24 25 26 27 28 30 rings", "6 4 8 9 10 11 12 rings", "6 6 7 16 17 18 20 rings" } } }, count { heavy-atom 31, 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 } } }