PC-Compounds ::= { { id { id cid 71254267 }, 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 { o, o, 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, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 7, 18, 17, 42, 17, 18, 6, 7, 21, 22, 8, 23, 24, 13, 25, 11, 12, 10, 14, 15, 16, 17, 26, 14, 27, 15, 28, 29, 30, 31, 32, 33, 34, 35, 36, 19, 20, 37, 38, 39, 40, 41 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 5, bottom 13, below 25, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 16, bottom 17, below 26, 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, 39, 40, 41, 42 }, conformers { { x { { -39793, 10, -4 }, { 67286, 10, -4 }, { 48889, 10, -4 }, { -55413, 10, -4 }, { -18378, 10, -4 }, { -11015, 10, -4 }, { -33343, 10, -4 }, { 3843, 10, -4 }, { 31326, 10, -4 }, { 46015, 10, -4 }, { 12476, 10, -4 }, { 8952, 10, -4 }, { -39776, 10, -4 }, { 26217, 10, -4 }, { 22693, 10, -4 }, { 51963, 10, -4 }, { 53917, 10, -4 }, { -50811, 10, -4 }, { -56432, 10, -4 }, { -68616, 10, -4 }, { -17095, 10, -4 }, { -1361, 10, -3 }, { -15309, 10, -4 }, { -12753, 10, -4 }, { -34328, 10, -4 }, { 47954, 10, -4 }, { 8611, 10, -4 }, { 2321, 10, -4 }, { -34986, 10, -4 }, { -50432, 10, -4 }, { -39102, 10, -4 }, { 32774, 10, -4 }, { 26501, 10, -4 }, { 51797, 10, -4 }, { 46323, 10, -4 }, { 62383, 10, -4 }, { -59194, 10, -4 }, { -48635, 10, -4 }, { -66147, 10, -4 }, { -76628, 10, -4 }, { -72443, 10, -4 }, { 72154, 10, -4 } }, y { { -1854, 10, -4 }, { 7847, 10, -4 }, { 14391, 10, -4 }, { 232, 10, -4 }, { -12278, 10, -4 }, { 453, 10, -4 }, { -12321, 10, -4 }, { 79, 10, -4 }, { -62, 10, -3 }, { -1023, 10, -4 }, { -4904, 10, -4 }, { 471, 10, -3 }, { -25596, 10, -4 }, { -5253, 10, -4 }, { 436, 10, -3 }, { -15251, 10, -4 }, { 7843, 10, -4 }, { 3594, 10, -4 }, { 14467, 10, -4 }, { 21123, 10, -4 }, { -13423, 10, -4 }, { -20986, 10, -4 }, { 9188, 10, -4 }, { 216, 10, -3 }, { -1082, 10, -3 }, { 3178, 10, -4 }, { -8562, 10, -4 }, { 8592, 10, -4 }, { -33963, 10, -4 }, { -25634, 10, -4 }, { -2731, 10, -3 }, { -9187, 10, -4 }, { 7998, 10, -4 }, { -19534, 10, -4 }, { -21922, 10, -4 }, { -15235, 10, -4 }, { 10016, 10, -4 }, { 21983, 10, -4 }, { 25701, 10, -4 }, { 13854, 10, -4 }, { 28946, 10, -4 }, { 13601, 10, -4 } }, z { { 4703, 10, -4 }, { -947, 10, -4 }, { -12453, 10, -4 }, { -12149, 10, -4 }, { 865, 10, -4 }, { -355, 10, -3 }, { -2493, 10, -4 }, { -999, 10, -4 }, { 3735, 10, -4 }, { 6279, 10, -4 }, { -10756, 10, -4 }, { 11126, 10, -4 }, { 1313, 10, -4 }, { -839, 10, -3 }, { 13493, 10, -4 }, { 6057, 10, -4 }, { -3413, 10, -4 }, { -1324, 10, -4 }, { 7531, 10, -4 }, { 1374, 10, -4 }, { 11712, 10, -4 }, { -3819, 10, -4 }, { 1523, 10, -4 }, { -14256, 10, -4 }, { -13322, 10, -4 }, { 16247, 10, -4 }, { -20231, 10, -4 }, { 18812, 10, -4 }, { -3865, 10, -4 }, { -1211, 10, -4 }, { 12113, 10, -4 }, { -16112, 10, -4 }, { 22999, 10, -4 }, { -4027, 10, -4 }, { 12669, 10, -4 }, { 9431, 10, -4 }, { 17147, 10, -4 }, { 9159, 10, -4 }, { -8263, 10, -4 }, { -328, 10, -4 }, { 8, 10, -1 }, { -7226, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043F40FB00000002" }, { 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 { 353192, 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 { 35581, 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 { "10554248 39 18341603768240711263", "10912923 1 17968088771969140626", "11089746 13 17704061889750710811", "11315181 36 18260547866342656015", "11545043 162 18272087257718794899", "11646440 116 15213020457801315492", "117890 112 18412263934628941876", "11796584 16 18412265034542210874", "12011746 2 17060342928849764888", "12236239 1 17894912927645661915", "12596602 18 17749115491433414401", "12616971 3 16443350900601972863", "13167372 99 18335139748034610668", "13533116 47 17895188858336863826", "13668630 136 14189569746153404077", "1420 363 14418135106005321032", "14251764 18 18335139804591423823", "14849402 71 15575578970973303692", "15048467 5 18409450284341989972", "15183329 4 17489307456246467305", "15716309 27 8214138569311174441", "17834072 8 17132115744886102305", "17844677 252 18269559510223890849", "18222031 100 15985106319029232626", "19489759 90 17989483022700257211", "20281389 69 18408884023427855881", "20621476 66 18335424539337730689", "20681677 155 18114181951752042003", "21054139 6 11167940251530091277", "21150785 3 13326850041703810760", "21623969 137 14201397166367273609", "21709351 56 17131544033510698477", "220451 1 17894351081594196842", "22224240 67 15791735200805380521", "23081809 10 18410004455308457303", "23402539 116 18187361068845458918", "23536379 177 18261110781393065594", "23559900 14 18201432614315179465", "300161 21 18186795902725829386", "3004659 81 18411138005459564770", "3545911 37 17632578266990271931", "4072396 5 17560794386759919278", "4073 2 18187369869523988834", "5104073 3 17968093174284050809", "542803 24 18040433304150284106", "59755656 215 16415481523516982652", "59755656 520 18410847747453991063", "6328613 192 18410013260102547585", "7226269 152 18342458110957373353" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38811, 10, -2 }, { 176, 10, -1 }, { 177, 10, -2 }, { 108, 10, -2 }, { 659, 10, -2 }, { 46, 10, -2 }, { -2, 10, -2 }, { -694, 10, -2 }, { -58, 10, -2 }, { 252, 10, -2 }, { 1, 10, -1 }, { -53, 10, -2 }, { -12, 10, -2 }, { -75, 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 { 783385, 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 { 226, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 108, 67, 47, 8, 163, 168, 130, 41, 58, 19, 94, 113, 140, 21, 71, 42, 150, 46, 167, 64, 115, 79, 60, 5, 38, 104, 68, 178, 18, 157, 107, 131, 27, 169, 149, 174, 76, 77, 23, 124, 172, 152, 36, 112, 99, 4, 154, 139, 12, 1, 32, 100, 155, 62, 85, 16, 120, 63, 109, 96, 73, 127, 102, 111, 82, 29, 74, 75, 166, 52, 116, 50, 78, 66, 138, 83, 114, 117, 181, 119, 24, 144, 145, 158, 59, 122, 28, 91, 164, 136, 129, 55, 56, 95, 141, 81, 110, 65, 176, 53, 118, 121, 90, 31, 33, 10, 132, 54, 9, 148, 143, 51, 40, 92, 170, 25, 179, 86, 103, 87, 128, 39, 22, 84, 72, 123, 13, 106, 61, 177, 105, 135, 30, 26, 15, 159, 44, 43, 151, 37, 88, 134, 156, 175, 45, 165, 97, 57, 180, 69, 142, 125, 48, 11, 14, 3, 101, 153, 17, 137, 126, 171, 80, 89, 35, 6, 98, 49, 34, 146, 160, 7, 162, 133, 70, 173, 147, 93, 20, 161 } } } } }, 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 { "21", "1 -0.43", "10 0.2", "11 -0.15", "12 -0.15", "14 -0.15", "15 -0.15", "17 0.66", "18 0.66", "19 0.06", "2 -0.65", "27 0.15", "28 0.15", "3 -0.57", "32 0.15", "33 0.15", "4 -0.57", "42 0.5", "6 0.14", "7 0.28", "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 { 8, 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 { "7", "1 16 hydrophobe", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 2 3 17 anion", "6 8 9 11 12 14 15 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 } } }