PC-Compounds ::= { { id { id cid 70807335 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 18, 40, 18, 4, 6, 7, 8, 5, 19, 20, 9, 10, 21, 22, 23, 24, 25, 26, 27, 28, 29, 11, 12, 13, 14, 30, 31, 32, 33, 34, 35, 15, 36, 16, 37, 17, 38, 17, 39, 18 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 48258, 10, -4 }, { 47048, 10, -4 }, { -2796, 10, -3 }, { -22833, 10, -4 }, { -14573, 10, -4 }, { -16775, 10, -4 }, { -40548, 10, -4 }, { -30962, 10, -4 }, { -19474, 10, -4 }, { -57, 10, -4 }, { -34079, 10, -4 }, { -11029, 10, -4 }, { 5103, 10, -4 }, { 8422, 10, -4 }, { 18741, 10, -4 }, { 22061, 10, -4 }, { 27221, 10, -4 }, { 41437, 10, -4 }, { -17192, 10, -4 }, { -31513, 10, -4 }, { -7928, 10, -4 }, { -13673, 10, -4 }, { -20309, 10, -4 }, { -48848, 10, -4 }, { -38693, 10, -4 }, { -43815, 10, -4 }, { -22258, 10, -4 }, { -38764, 10, -4 }, { -34672, 10, -4 }, { -35473, 10, -4 }, { -40773, 10, -4 }, { -37401, 10, -4 }, { -345, 10, -4 }, { -14291, 10, -4 }, { -12145, 10, -4 }, { -1193, 10, -4 }, { 4539, 10, -4 }, { 22574, 10, -4 }, { 28301, 10, -4 }, { 57831, 10, -4 } }, y { { 365, 10, -4 }, { 9105, 10, -4 }, { 15368, 10, -4 }, { 3389, 10, -4 }, { -7439, 10, -4 }, { 26003, 10, -4 }, { 2182, 10, -3 }, { 11156, 10, -4 }, { -19438, 10, -4 }, { -4499, 10, -4 }, { -23397, 10, -4 }, { -30507, 10, -4 }, { 1327, 10, -4 }, { -7555, 10, -4 }, { 4095, 10, -4 }, { -4786, 10, -4 }, { 1038, 10, -4 }, { 3956, 10, -4 }, { 7227, 10, -4 }, { -1342, 10, -4 }, { 22763, 10, -4 }, { 28911, 10, -4 }, { 35102, 10, -4 }, { 14673, 10, -4 }, { 25184, 10, -4 }, { 30499, 10, -4 }, { 7345, 10, -4 }, { 3477, 10, -4 }, { 19696, 10, -4 }, { -31481, 10, -4 }, { -15229, 10, -4 }, { -26954, 10, -4 }, { -28274, 10, -4 }, { -32688, 10, -4 }, { -39619, 10, -4 }, { 3571, 10, -4 }, { -12095, 10, -4 }, { 8588, 10, -4 }, { -7323, 10, -4 }, { 2375, 10, -4 } }, z { { 10058, 10, -4 }, { -10889, 10, -4 }, { 961, 10, -4 }, { 9545, 10, -4 }, { 2647, 10, -4 }, { 553, 10, -4 }, { 6978, 10, -4 }, { -13527, 10, -4 }, { -1424, 10, -4 }, { 1661, 10, -4 }, { -833, 10, -4 }, { -7291, 10, -4 }, { -9915, 10, -4 }, { 12308, 10, -4 }, { -10846, 10, -4 }, { 11377, 10, -4 }, { -2, 10, -2 }, { -1161, 10, -4 }, { 18171, 10, -4 }, { 14302, 10, -4 }, { -4897, 10, -4 }, { 10654, 10, -4 }, { -4453, 10, -4 }, { 7261, 10, -4 }, { 17239, 10, -4 }, { 1142, 10, -4 }, { -18872, 10, -4 }, { -13842, 10, -4 }, { -19326, 10, -4 }, { 6419, 10, -4 }, { 1925, 10, -4 }, { -10649, 10, -4 }, { -7733, 10, -4 }, { -17518, 10, -4 }, { -1311, 10, -4 }, { -18458, 10, -4 }, { 21393, 10, -4 }, { -19971, 10, -4 }, { 199, 10, -2 }, { 931, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04386F2700000001" }, { 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 { 612174, 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 { 30504, 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 { "12138202 97 18131632270388786207", "12173636 292 18341325604741651437", "12186901 62 18272657873777168134", "12236239 1 17967531298452345435", "12500047 106 18343580733434780130", "12788726 201 18263081183371172891", "13296909 8 18410005576347383204", "13538477 17 18334565828676199520", "13583140 156 17774705538043265026", "13760787 5 16515684455674915110", "15209294 21 18187080646610606304", "15534591 1 18187367618644159739", "15775835 57 18261397702272444921", "16752209 62 18340471361886097983", "16945 1 18412260614518995369", "1741750 31 18341614772057562817", "17539 30 18129370670103465911", "18186145 218 17775014496415235474", "18534176 82 17988926682042063011", "18785283 64 17906464233699039915", "19026448 4 17989491848847416450", "200 152 17677328454269996083", "204376 136 18337674096993832097", "20510252 161 18343023319646769803", "20600515 1 17698742611631464063", "20645477 56 18341619204379565536", "20645477 70 16056608629883511996", "20871999 31 18272089430555112087", "21524375 3 18262521381928862033", "23402539 116 18272081755965837535", "23419403 2 17273118323308134929", "23493267 7 18202567267650318002", "23526113 38 17417534601128383542", "23557571 272 18129676286537095356", "23559900 14 18130510743676425142", "23598288 3 18334570270000100491", "23598291 2 18041829624152521562", "23598294 1 18410285934896568739", "458136 41 18055924186683913475", "5104073 3 18187078482168570960", "559249 180 18410853223257991314", "573450 72 18335691759186091554", "6049 1 17631445829620900970", "6992083 37 18113618971380129421", "7364860 26 17549542903878576977", "7471813 234 18122053475511482823", "7615 1 17896043302956030012", "77492 1 17967811669342860242", "81228 2 18269554008824770635", "9862522 239 17968926479570402348" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35869, 10, -2 }, { 787, 10, -2 }, { 269, 10, -2 }, { 121, 10, -2 }, { 759, 10, -2 }, { 101, 10, -2 }, { 5, 10, -2 }, { -312, 10, -2 }, { -11, 10, -2 }, { -387, 10, -2 }, { 3, 10, -1 }, { 28, 10, -2 }, { -9, 10, -2 }, { -67, 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 { 733735, 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 { 2095, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 12, 17, 9, 13, 15, 19, 10, 18, 14, 4, 16, 20, 11, 8, 6, 3, 2, 5, 7 } } } } }, 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 { "19", "1 -0.65", "10 0.03", "11 0.14", "12 0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.09", "18 0.63", "2 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.14", "40 0.5", "5 -0.17", "9 -0.28" } }, { 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 { 4, 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 1 acceptor", "1 2 acceptor", "3 1 2 18 anion", "3 9 11 12 hydrophobe", "4 3 6 7 8 hydrophobe", "6 10 13 14 15 16 17 rings" } } }, count { heavy-atom 18, 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 } } }