PC-Compounds ::= { { id { id cid 54679809 }, 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 }, element { cl, f, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25 }, aid2 { 8, 22, 14, 39, 10, 7, 10, 13, 7, 11, 12, 26, 8, 14, 10, 14, 15, 27, 28, 29, 30, 31, 32, 16, 17, 18, 19, 20, 33, 21, 34, 23, 35, 24, 36, 22, 37, 22, 38, 25, 40, 25, 41, 42 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 4852, 10, -4 }, { -55372, 10, -4 }, { 28164, 10, -4 }, { 4481, 10, -4 }, { -8032, 10, -4 }, { -20976, 10, -4 }, { -7842, 10, -4 }, { 395, 10, -3 }, { 16823, 10, -4 }, { 3929, 10, -4 }, { -2332, 10, -3 }, { -20963, 10, -4 }, { -2029, 10, -3 }, { 16484, 10, -4 }, { 29646, 10, -4 }, { -2911, 10, -3 }, { -23323, 10, -4 }, { 3598, 10, -3 }, { 35445, 10, -4 }, { -40963, 10, -4 }, { -35176, 10, -4 }, { -43996, 10, -4 }, { 48115, 10, -4 }, { 47579, 10, -4 }, { 53915, 10, -4 }, { -29544, 10, -4 }, { -1907, 10, -3 }, { -34134, 10, -4 }, { -19955, 10, -4 }, { -31294, 10, -4 }, { -17152, 10, -4 }, { -15531, 10, -4 }, { -26833, 10, -4 }, { -16604, 10, -4 }, { 3158, 10, -3 }, { 30625, 10, -4 }, { -47816, 10, -4 }, { -37551, 10, -4 }, { 35943, 10, -4 }, { 53048, 10, -4 }, { 52096, 10, -4 }, { 63363, 10, -4 } }, y { { -3978, 10, -3 }, { 27678, 10, -4 }, { -22583, 10, -4 }, { 1821, 10, -3 }, { -1683, 10, -4 }, { -23217, 10, -4 }, { -15826, 10, -4 }, { -22399, 10, -4 }, { -1754, 10, -4 }, { 5887, 10, -4 }, { -32513, 10, -4 }, { -30832, 10, -4 }, { 5922, 10, -4 }, { -15155, 10, -4 }, { 5515, 10, -4 }, { 4507, 10, -4 }, { 14682, 10, -4 }, { 8546, 10, -4 }, { 9362, 10, -4 }, { 11854, 10, -4 }, { 22029, 10, -4 }, { 20614, 10, -4 }, { 15425, 10, -4 }, { 16241, 10, -4 }, { 19271, 10, -4 }, { -16507, 10, -4 }, { -28675, 10, -4 }, { -33366, 10, -4 }, { -42796, 10, -4 }, { -33475, 10, -4 }, { -24681, 10, -4 }, { -40294, 10, -4 }, { -215, 10, -3 }, { 15822, 10, -4 }, { 5617, 10, -4 }, { 7076, 10, -4 }, { 10783, 10, -4 }, { 28835, 10, -4 }, { -16798, 10, -4 }, { 17786, 10, -4 }, { 19238, 10, -4 }, { 24627, 10, -4 } }, z { { 736, 10, -4 }, { 887, 10, -4 }, { 1114, 10, -4 }, { 74, 10, -4 }, { -287, 10, -4 }, { -1893, 10, -4 }, { -234, 10, -4 }, { 372, 10, -4 }, { 224, 10, -4 }, { -188, 10, -4 }, { 9918, 10, -4 }, { -15052, 10, -4 }, { 2, 10, -3 }, { 67, 10, -3 }, { 263, 10, -4 }, { 10734, 10, -4 }, { -10402, 10, -4 }, { -1179, 10, -3 }, { 12349, 10, -4 }, { 11026, 10, -4 }, { -1011, 10, -3 }, { 603, 10, -4 }, { -11755, 10, -4 }, { 12386, 10, -4 }, { 334, 10, -4 }, { -2524, 10, -4 }, { 19262, 10, -4 }, { 11616, 10, -4 }, { 8369, 10, -4 }, { -17658, 10, -4 }, { -23288, 10, -4 }, { -15031, 10, -4 }, { 19019, 10, -4 }, { -1887, 10, -3 }, { -21292, 10, -4 }, { 21824, 10, -4 }, { 19382, 10, -4 }, { -18232, 10, -4 }, { 1278, 10, -4 }, { -21138, 10, -4 }, { 21797, 10, -4 }, { 362, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342590100000001" }, { 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 { 1030921, 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 { 30447, 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 { "10165383 225 18411428297128557776", "10411042 1 17329431061203350698", "10493431 412 18410577292545690673", "10498660 4 18343303690975400840", "10670039 82 18190470548628439844", "1100329 8 18266455413164339770", "11115154 58 17626645444329647271", "11135609 187 18338217311942177197", "12107183 9 18262785282526970106", "12236239 1 17388242701706894888", "12390115 104 18341625853226355576", "12403814 3 17676481770065649885", "12553582 1 17977102693106558658", "12788726 201 17903366144838702182", "13140716 1 18409726223396396506", "13540713 4 18341628022369898070", "13540713 5 18337372903722532498", "13965767 371 18114730569637057380", "14142880 1 18335694000926846471", "14178342 30 18336259154172090714", "14790565 3 18268718220557386801", "15230672 131 18335990792743832982", "16087824 20 18340485686678450103", "16752209 62 18194672885942948610", "1813 80 10881687858025745104", "19784866 34 18341327816644949752", "204376 136 18410292493142817777", "20739085 24 17334502600997693842", "21033648 29 18342171189387703344", "21236236 1 18339922748496009252", "21279426 13 18272101483161844270", "22149856 69 18190767262503096865", "22182313 1 18199487578457049430", "23227448 37 18337676424375821332", "2334 1 18410854399614767654", "23557571 272 18057338386376144540", "23558518 356 17899980735494096528", "23559900 14 17824835442100796227", "25147074 1 18337092532473146250", "2748010 2 18411427206465346926", "283562 15 18194954373530663787", "3178227 256 18049453538757772275", "335352 9 18339080377003668622", "350125 39 18267027348057053209", "469060 322 18118418464643448419", "495365 180 18267296539052614505", "5048184 11 18410293609765729924", "5104073 3 18189624847903338049", "5252454 2 18411419505478007560", "53917941 68 18341320176098356605", "56616090 163 18411426094221265460", "59755656 520 17845674598020287611", "633830 44 17915467082267876605", "7808743 9 18335424616510368820", "7970288 3 9079113358444596056", "9862522 239 18333726931590692445", "9999458 23 18117563915990245591" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49236, 10, -2 }, { 993, 10, -2 }, { 426, 10, -2 }, { 117, 10, -2 }, { 577, 10, -2 }, { 372, 10, -2 }, { 6, 10, -2 }, { -1034, 10, -2 }, { -59, 10, -2 }, { -38, 10, -1 }, { 28, 10, -2 }, { 11, 10, -2 }, { -12, 10, -2 }, { -1, 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 { 1066627, 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 { 2717, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, 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 -0.14", "10 0.62", "13 0.12", "14 0.08", "15 0.03", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.19", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.53", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.29", "6 0.14", "7 -0.03", "8 0.14", "9 -0.01" } }, { 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 { 3, 10, 0 } }, { 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 { "6", "1 3 donor", "1 4 acceptor", "3 6 11 12 hydrophobe", "6 13 16 17 20 21 22 rings", "6 15 18 19 23 24 25 rings", "6 5 7 8 9 10 14 rings" } } }, count { heavy-atom 25, 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 8 } } }