PC-Compounds ::= { { id { id cid 53411103 }, 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 }, element { o, o, 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 }, charge { { aid 1, value -1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 13, 13, 4, 5, 7, 8, 6, 14, 15, 9, 16, 17, 10, 11, 18, 19, 20, 21, 22, 23, 24, 12, 25, 26, 13, 27, 28, 29, 30, 31, 32, 33, 34 }, order { 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 10, bottom 11, below 18, 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 }, conformers { { x { { 206, 10, -2 }, { 39293, 10, -4 }, { -12846, 10, -4 }, { 2717, 10, -4 }, { -17147, 10, -4 }, { 9665, 10, -4 }, { -19927, 10, -4 }, { -16664, 10, -4 }, { -32061, 10, -4 }, { 24731, 10, -4 }, { 8054, 10, -4 }, { -34907, 10, -4 }, { 28494, 10, -4 }, { 5599, 10, -4 }, { 6837, 10, -4 }, { -14724, 10, -4 }, { -11337, 10, -4 }, { 5671, 10, -4 }, { -198, 10, -2 }, { -15332, 10, -4 }, { -30476, 10, -4 }, { -27509, 10, -4 }, { -12593, 10, -4 }, { -1274, 10, -3 }, { -38055, 10, -4 }, { -35346, 10, -4 }, { 29545, 10, -4 }, { 29331, 10, -4 }, { 10588, 10, -4 }, { 14583, 10, -4 }, { -2124, 10, -4 }, { -32088, 10, -4 }, { -4558, 10, -3 }, { -29366, 10, -4 } }, y { { 18299, 10, -4 }, { 788, 10, -3 }, { -678, 10, -3 }, { -8356, 10, -4 }, { 5325, 10, -4 }, { -7059, 10, -4 }, { -19624, 10, -4 }, { -4205, 10, -4 }, { 8902, 10, -4 }, { -4354, 10, -4 }, { -19888, 10, -4 }, { 21294, 10, -4 }, { 8564, 10, -4 }, { -17869, 10, -4 }, { -61, 10, -3 }, { 3284, 10, -4 }, { 14153, 10, -4 }, { 1344, 10, -4 }, { -20777, 10, -4 }, { -28513, 10, -4 }, { -1963, 10, -3 }, { -4138, 10, -4 }, { -12041, 10, -4 }, { 5408, 10, -4 }, { 567, 10, -4 }, { 10914, 10, -4 }, { -3771, 10, -4 }, { -12824, 10, -4 }, { -28802, 10, -4 }, { -19687, 10, -4 }, { -20956, 10, -4 }, { 19691, 10, -4 }, { 23701, 10, -4 }, { 29948, 10, -4 } }, z { { -105, 10, -4 }, { 7866, 10, -4 }, { 6475, 10, -4 }, { 6004, 10, -4 }, { -2328, 10, -4 }, { -7807, 10, -4 }, { 1901, 10, -4 }, { 21228, 10, -4 }, { -2026, 10, -4 }, { -6036, 10, -4 }, { -16086, 10, -4 }, { -10408, 10, -4 }, { 1322, 10, -4 }, { 10685, 10, -4 }, { 12596, 10, -4 }, { -12821, 10, -4 }, { 654, 10, -4 }, { -13538, 10, -4 }, { -8956, 10, -4 }, { 6359, 10, -4 }, { 4882, 10, -4 }, { 22728, 10, -4 }, { 27726, 10, -4 }, { 24732, 10, -4 }, { -5838, 10, -4 }, { 8217, 10, -4 }, { -15885, 10, -4 }, { -772, 10, -4 }, { -10254, 10, -4 }, { -24885, 10, -4 }, { -19861, 10, -4 }, { -20863, 10, -4 }, { -10101, 10, -4 }, { -6633, 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 "032EFD1F00000002" }, { 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 { 286459, 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 { 41632, 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 { "12119455 92 18271512127232398860", "12138202 97 18411976958078855935", "122479 349 18040718043608374149", "124424 183 18261116210453332098", "12932764 1 18265073425557919498", "13571099 52 18335700516086194654", "14614273 12 18200321042667545479", "15276787 5 17458336416973225784", "15775835 57 17822289020674087093", "15852999 172 18201149979687041174", "16945 1 17986413104103886630", "18186145 218 18195534692658345141", "18380122 1 18197520590677846563", "20653085 51 18126575518192580617", "20711983 171 17894914066017886100", "21028194 46 18129668637490517354", "21524375 3 17823132316317710677", "21947302 44 18268427936543865845", "22096605 113 18202279169617557741", "228727 97 16056881312455733139", "23211744 41 18337687393806684546", "23382010 3 17916283014442566967", "23402539 116 18190168161218932015", "23500284 214 18260834761093613457", "23557571 272 18264226814774069127", "23598294 1 15794309157061559193", "25610 171 17677353695665791281", "2748010 2 18201175324515785062", "305870 269 17386840621784716955", "3248919 1 17418105282017844682", "6333449 129 18408040732326495671", "8030462 33 16487262023413212603", "81228 2 17751390415387814571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 2558, 10, -1 }, { 572, 10, -2 }, { 212, 10, -2 }, { 145, 10, -2 }, { 1, 10, 0 }, { 7, 10, -2 }, { 33, 10, -2 }, { 38, 10, -1 }, { -2, 10, -1 }, { -73, 10, -2 }, { -61, 10, -2 }, { -39, 10, -2 }, { -43, 10, -2 }, { 144, 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 { 476083, 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 { 1617, 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 "2012.02.08" }, value ivec { 2, 140, 142, 172, 92, 131, 156, 200, 129, 217, 105, 254, 125, 189, 214, 215, 66, 109, 122, 205, 184, 230, 213, 49, 39, 115, 188, 179, 145, 174, 79, 70, 182, 224, 245, 168, 258, 162, 236, 143, 232, 240, 41, 64, 228, 4, 51, 253, 112, 234, 211, 251, 98, 130, 233, 58, 59, 171, 186, 45, 209, 212, 48, 81, 76, 38, 198, 99, 113, 7, 84, 40, 1, 10, 187, 56, 141, 173, 144, 106, 199, 107, 62, 50, 83, 68, 30, 191, 237, 110, 166, 54, 223, 121, 151, 153, 65, 195, 133, 238, 239, 204, 167, 126, 150, 164, 124, 235, 139, 192, 241, 72, 29, 3, 221, 46, 154, 31, 244, 247, 207, 160, 13, 201, 216, 60, 96, 177, 5, 181, 208, 183, 229, 137, 111, 86, 75, 16, 148, 155, 23, 73, 6, 146, 135, 242, 175, 250, 63, 147, 163, 222, 219, 159, 169, 77, 82, 165, 47, 225, 53, 194, 93, 85, 170, 55, 36, 136, 117, 114, 255, 210, 202, 158, 91, 226, 78, 127, 243, 118, 87, 101, 256, 120, 128, 178, 257, 218, 246, 37, 149, 190, 108, 116, 26, 252, 197, 95, 57, 193, 100, 157, 176, 231, 74, 248, 132, 12, 42, 52, 104, 32, 161, 206, 27, 18, 152, 25, 28, 15, 17, 21, 103, 227, 123, 9, 134, 20, 220, 185, 102, 180, 249, 88, 203, 8, 19, 138, 94, 44, 119, 34, 24, 22, 89, 14, 71, 196, 61, 33, 80, 97, 69, 35, 11, 67, 90, 43 } } } } }, 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 { "4", "1 -0.9", "10 -0.11", "13 0.91", "2 -0.9" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 11 hydrophobe", "1 12 hydrophobe", "1 2 acceptor", "3 1 2 13 anion", "3 3 5 9 hydrophobe", "3 3 7 8 hydrophobe", "3 4 6 10 hydrophobe" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }