PC-Compounds ::= { { id { id cid 65068157 }, 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 }, element { s, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 15, 14, 34, 14, 6, 8, 10, 13, 16, 7, 11, 21, 9, 22, 23, 9, 24, 25, 26, 27, 12, 13, 28, 14, 29, 30, 31, 32, 33, 16, 17, 18, 19, 35, 20, 36, 20, 37, 38 }, order { single, single, single, single, double, single, 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, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 11, below 21, parity any, type tetrahedral }, tetrahedral { center 10, above 4, top 12, bottom 13, below 28, parity any, type tetrahedral } }, 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 }, conformers { { x { { -17835, 10, -4 }, { 54685, 10, -4 }, { 534, 10, -2 }, { 12161, 10, -4 }, { -17147, 10, -4 }, { 26682, 10, -4 }, { 3064, 10, -3 }, { 9813, 10, -4 }, { 20996, 10, -4 }, { 5295, 10, -4 }, { 34283, 10, -4 }, { 9151, 10, -4 }, { -9718, 10, -4 }, { 48286, 10, -4 }, { -32776, 10, -4 }, { -304, 10, -2 }, { -4567, 10, -3 }, { -41334, 10, -4 }, { -56314, 10, -4 }, { -54196, 10, -4 }, { 28887, 10, -4 }, { 41079, 10, -4 }, { 29112, 10, -4 }, { 10535, 10, -4 }, { 35, 10, -4 }, { 17209, 10, -4 }, { 2601, 10, -3 }, { 8565, 10, -4 }, { 29578, 10, -4 }, { 34875, 10, -4 }, { 6968, 10, -4 }, { 19655, 10, -4 }, { 3275, 10, -4 }, { 63859, 10, -4 }, { -47398, 10, -4 }, { -39793, 10, -4 }, { -66375, 10, -4 }, { -62597, 10, -4 } }, y { { 11284, 10, -4 }, { 15618, 10, -4 }, { 237, 10, -3 }, { -5748, 10, -4 }, { -712, 10, -4 }, { -5073, 10, -4 }, { -19578, 10, -4 }, { -14006, 10, -4 }, { -24356, 10, -4 }, { 7038, 10, -4 }, { 4592, 10, -4 }, { 15411, 10, -4 }, { 5254, 10, -4 }, { 7113, 10, -4 }, { 5525, 10, -4 }, { -637, 10, -4 }, { 6397, 10, -4 }, { -6112, 10, -4 }, { 898, 10, -4 }, { -5279, 10, -4 }, { -2826, 10, -4 }, { -2085, 10, -3 }, { -25591, 10, -4 }, { -8222, 10, -4 }, { -18928, 10, -4 }, { -3435, 10, -3 }, { -24892, 10, -4 }, { 12675, 10, -4 }, { 1445, 10, -3 }, { 682, 10, -4 }, { 10092, 10, -4 }, { 18425, 10, -4 }, { 24673, 10, -4 }, { 17469, 10, -4 }, { 11206, 10, -4 }, { -1096, 10, -3 }, { 1465, 10, -4 }, { -95, 10, -2 } }, z { { 13173, 10, -4 }, { 8406, 10, -4 }, { -10058, 10, -4 }, { -2258, 10, -4 }, { -9649, 10, -4 }, { -4241, 10, -4 }, { -156, 10, -3 }, { 9572, 10, -4 }, { 9244, 10, -4 }, { -1719, 10, -4 }, { 4898, 10, -4 }, { -13935, 10, -4 }, { -622, 10, -4 }, { -27, 10, -4 }, { 6776, 10, -4 }, { -5548, 10, -4 }, { 12267, 10, -4 }, { -12604, 10, -4 }, { 5079, 10, -4 }, { -7196, 10, -4 }, { -14749, 10, -4 }, { 1472, 10, -4 }, { -10619, 10, -4 }, { 18871, 10, -4 }, { 9323, 10, -4 }, { 6845, 10, -4 }, { 18971, 10, -4 }, { 7121, 10, -4 }, { 533, 10, -3 }, { 15124, 10, -4 }, { -23279, 10, -4 }, { -14137, 10, -4 }, { -14157, 10, -4 }, { 5466, 10, -4 }, { 21847, 10, -4 }, { -22202, 10, -4 }, { 9152, 10, -4 }, { -12644, 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 "03E0DC7D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 348372, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40724, 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 { "10090160 65 18259702311313781810", "10366900 7 18411136952300832889", "10906281 52 17240779345072151276", "11405975 8 9943510925804973685", "11578080 2 18196910237455651465", "12107183 9 17338732456763189811", "12236239 1 18201721743240057261", "12596602 18 18202284706215628219", "12788726 201 17632302216319763251", "128620 24 18259985955117231551", "13140716 1 17970074554483058104", "13533116 47 18341613663945957619", "13631057 29 18197209472274903975", "13911987 19 17677066723304989748", "14252887 29 18113621149055168130", "14341114 328 18059855060373993498", "14386348 63 17167585973060828059", "14528608 73 18272369793430789572", "14787075 74 18271806856256996416", "14863182 85 18114190709364698166", "15375358 24 17240203218163859555", "15788980 27 12757152363752653081", "17834072 33 18131632274657132686", "18785283 64 17459768101108463445", "19377110 9 18272079475100670842", "200 152 18334857208464757493", "20279233 1 16877666742611486267", "204376 136 18114466746938724290", "20511986 3 18271512140159648069", "20645477 70 18115582647592463782", "20681677 155 17989207062182161655", "21054139 6 18264200477787119055", "21065198 48 18202003175367244003", "21267235 1 17560522906398511655", "21503847 285 10879988064499230750", "22079108 93 18342734165511055576", "22224240 67 18335414716789625560", "2297311 6 16271934822013483417", "23402539 116 16989123162762263085", "23536379 177 16988849371634661820", "23557571 272 16128666227842224313", "23559900 14 16415758630997119929", "300161 21 18343016675569551141", "33824 294 18114179705463144450", "34797466 226 16917073299602190188", "4072396 5 17240755195029773096", "42630746 31 18334577940906071238", "4340502 62 18260268563838922378", "465052 167 16950281819579109008", "474 4 18339641260724600376", "5104073 3 18115022974936265433", "5283173 99 16734095752519640557", "542803 24 17846499223045676581", "6913067 236 17676477367612979412", "7495541 125 15554443015960492106", "9981440 41 16548591987827257184" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39374, 10, -2 }, { 1244, 10, -2 }, { 169, 10, -2 }, { 127, 10, -2 }, { 142, 10, -2 }, { 73, 10, -2 }, { 0, 10, 0 }, { -138, 10, -2 }, { 0, 10, 0 }, { -195, 10, -2 }, { 3, 10, -1 }, { 61, 10, -2 }, { -15, 10, -2 }, { -76, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 82898, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2237, 10, -1 } } } } }, 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, 53, 32, 41, 73, 14, 40, 52, 34, 33, 26, 60, 19, 66, 71, 61, 30, 25, 68, 21, 4, 72, 83, 11, 74, 62, 75, 42, 65, 29, 27, 54, 37, 67, 17, 84, 24, 20, 70, 49, 78, 80, 36, 81, 56, 69, 47, 16, 79, 8, 9, 6, 39, 59, 2, 76, 85, 23, 28, 13, 46, 12, 43, 57, 31, 15, 51, 7, 55, 10, 5, 38, 77, 45, 63, 44, 3, 18, 82, 22, 58, 48, 50, 35, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.08", "10 0.45", "11 0.06", "13 0.2", "14 0.66", "15 0.04", "16 0.23", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "3 -0.57", "34 0.5", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.81", "5 -0.57", "6 0.27", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 14 anion", "5 1 5 13 15 16 rings", "5 4 6 7 8 9 rings", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }