PC-Compounds ::= { { id { id cid 70458641 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { s, o, o, o, n, n, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 3, 28, 31, 20, 30, 8, 9, 12, 10, 11, 15, 27, 30, 59, 10, 33, 34, 11, 35, 36, 37, 38, 39, 40, 13, 41, 42, 14, 43, 44, 16, 45, 46, 18, 19, 17, 47, 48, 20, 49, 50, 21, 51, 22, 52, 24, 23, 53, 23, 54, 55, 25, 26, 27, 56, 29, 57, 28, 29, 58, 32, 60, 61, 62, 63, 64, 65 }, order { double, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 3, top 28, bottom 31, below -1, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 30623, 10, -4 }, { 23116, 10, -4 }, { 45086, 10, -4 }, { -6209, 10, -4 }, { -9442, 10, -4 }, { -29402, 10, -4 }, { 8181, 10, -4 }, { -7338, 10, -4 }, { -2369, 10, -3 }, { -1522, 10, -3 }, { -32126, 10, -4 }, { -1441, 10, -4 }, { 13199, 10, -4 }, { 14697, 10, -4 }, { -38712, 10, -4 }, { 29209, 10, -4 }, { 36022, 10, -4 }, { -46838, 10, -4 }, { -39871, 10, -4 }, { 28964, 10, -4 }, { -56123, 10, -4 }, { -49153, 10, -4 }, { -5728, 10, -3 }, { 29257, 10, -4 }, { 18676, 10, -4 }, { 40123, 10, -4 }, { 18958, 10, -4 }, { 29824, 10, -4 }, { 40406, 10, -4 }, { -3333, 10, -4 }, { 22445, 10, -4 }, { -1261, 10, -3 }, { -10355, 10, -4 }, { 3203, 10, -4 }, { -25323, 10, -4 }, { -27174, 10, -4 }, { -13778, 10, -4 }, { -11215, 10, -4 }, { -29865, 10, -4 }, { -42695, 10, -4 }, { -4973, 10, -4 }, { -2285, 10, -4 }, { 1743, 10, -3 }, { 18917, 10, -4 }, { 107, 10, -2 }, { 8697, 10, -4 }, { 29407, 10, -4 }, { 34975, 10, -4 }, { 46279, 10, -4 }, { 36641, 10, -4 }, { -4611, 10, -3 }, { -33726, 10, -4 }, { -62428, 10, -4 }, { -50072, 10, -4 }, { -64505, 10, -4 }, { 10575, 10, -4 }, { 48571, 10, -4 }, { 48986, 10, -4 }, { 8738, 10, -4 }, { 22415, 10, -4 }, { 12137, 10, -4 }, { 27857, 10, -4 }, { -21702, 10, -4 }, { -7671, 10, -4 }, { -15358, 10, -4 } }, y { { 39249, 10, -4 }, { -18576, 10, -4 }, { 41839, 10, -4 }, { 14237, 10, -4 }, { -2965, 10, -3 }, { -9499, 10, -4 }, { 27241, 10, -4 }, { -16142, 10, -4 }, { -33117, 10, -4 }, { -5765, 10, -4 }, { -23302, 10, -4 }, { -39404, 10, -4 }, { -38641, 10, -4 }, { -41801, 10, -4 }, { 556, 10, -4 }, { -41444, 10, -4 }, { -27912, 10, -4 }, { -433, 10, -4 }, { 11569, 10, -4 }, { -16683, 10, -4 }, { 959, 10, -3 }, { 21594, 10, -4 }, { 20603, 10, -4 }, { -2937, 10, -4 }, { 5848, 10, -4 }, { 1133, 10, -4 }, { 187, 10, -2 }, { 22768, 10, -4 }, { 13984, 10, -4 }, { 24608, 10, -4 }, { 35292, 10, -4 }, { 36495, 10, -4 }, { -15629, 10, -4 }, { -13237, 10, -4 }, { -43175, 10, -4 }, { -33188, 10, -4 }, { 4045, 10, -4 }, { -5196, 10, -4 }, { -24524, 10, -4 }, { -25806, 10, -4 }, { -4959, 10, -3 }, { -3798, 10, -3 }, { -2888, 10, -3 }, { -46008, 10, -4 }, { -51833, 10, -4 }, { -34904, 10, -4 }, { -44037, 10, -4 }, { -49176, 10, -4 }, { -28426, 10, -4 }, { -25695, 10, -4 }, { -879, 10, -3 }, { 1246, 10, -3 }, { 884, 10, -3 }, { 30158, 10, -4 }, { 2841, 10, -3 }, { 2034, 10, -4 }, { -5439, 10, -4 }, { 16857, 10, -4 }, { 36517, 10, -4 }, { 44263, 10, -4 }, { 3221, 10, -3 }, { 27328, 10, -4 }, { 33946, 10, -4 }, { 44903, 10, -4 }, { 3934, 10, -3 } }, z { { -10613, 10, -4 }, { 23872, 10, -4 }, { -13683, 10, -4 }, { 20261, 10, -4 }, { -8776, 10, -4 }, { -5385, 10, -4 }, { 687, 10, -3 }, { -14131, 10, -4 }, { -9432, 10, -4 }, { -6107, 10, -4 }, { -1258, 10, -4 }, { -16174, 10, -4 }, { -11839, 10, -4 }, { 3064, 10, -4 }, { -2557, 10, -4 }, { 7934, 10, -4 }, { 5768, 10, -4 }, { 8736, 10, -4 }, { -11039, 10, -4 }, { 13231, 10, -4 }, { 1155, 10, -3 }, { -8225, 10, -4 }, { 3069, 10, -4 }, { 7426, 10, -4 }, { 9757, 10, -4 }, { -319, 10, -4 }, { 4345, 10, -4 }, { -3399, 10, -4 }, { -5731, 10, -4 }, { 14374, 10, -4 }, { -26286, 10, -4 }, { 14695, 10, -4 }, { -24681, 10, -4 }, { -13632, 10, -4 }, { -5371, 10, -4 }, { -19849, 10, -4 }, { -10772, 10, -4 }, { 4074, 10, -4 }, { 9413, 10, -4 }, { -2806, 10, -4 }, { -14086, 10, -4 }, { -27023, 10, -4 }, { -14331, 10, -4 }, { -17622, 10, -4 }, { 5022, 10, -4 }, { 9095, 10, -4 }, { 1859, 10, -3 }, { 2714, 10, -4 }, { 9608, 10, -4 }, { -492, 10, -3 }, { 15637, 10, -4 }, { -1996, 10, -3 }, { 20361, 10, -4 }, { -1484, 10, -3 }, { 5261, 10, -4 }, { 15784, 10, -4 }, { -2168, 10, -4 }, { -11747, 10, -4 }, { 2763, 10, -4 }, { -32524, 10, -4 }, { -24381, 10, -4 }, { -31453, 10, -4 }, { 20212, 10, -4 }, { 19642, 10, -4 }, { 4497, 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 "04331D1100000001" }, { 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 { 888038, 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 { 50748, 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 { "10483366 6 18198360485298554182", "10688039 33 17832421995202920086", "10974685 15 17476634755665970048", "11059048 146 18193277618223803166", "11434127 23 16807854514516172193", "11513181 2 17271155424290553207", "12633257 1 18189878843205106219", "12788726 201 17918000429841095713", "13726171 33 17770525301576354929", "14114206 34 17405412785890045038", "14251757 5 17766292241890850004", "14289585 56 17967821522573227772", "14790565 3 18192996143542855044", "150020 26 18339354172177862281", "151778 21 18409728469484281517", "15264996 151 17828771629541069555", "15297060 5 17989490723186580186", "16992727 255 18263659493108300900", "18785283 64 18338520729574233679", "19319366 153 18190459552805169576", "20764821 26 18272652333796760343", "338550 245 17911802362546176665", "46939830 39 17824831035965466158", "50150288 127 15296386786196220404", "550186 83 17972018259112888770" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62984, 10, -2 }, { 1025, 10, -2 }, { 703, 10, -2 }, { 186, 10, -2 }, { 1206, 10, -2 }, { 179, 10, -2 }, { -9, 10, -2 }, { -531, 10, -2 }, { 51, 10, -2 }, { -645, 10, -2 }, { -229, 10, -2 }, { -64, 10, -2 }, { -68, 10, -2 }, { -321, 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 { 1294866, 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 { 3627, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 54, 43, 75, 34, 13, 2, 62, 50, 68, 58, 37, 49, 76, 71, 42, 73, 55, 39, 20, 77, 12, 52, 14, 45, 17, 57, 29, 67, 27, 3, 36, 70, 74, 65, 60, 18, 9, 46, 16, 53, 32, 56, 15, 66, 40, 4, 64, 44, 63, 22, 6, 59, 7, 8, 19, 11, 30, 38, 24, 47, 61, 48, 26, 35, 69, 72, 5, 10, 51, 41, 33, 25, 23, 28, 31, 21 } } } } }, 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 { "38", "1 0.24", "10 0.37", "11 0.37", "12 0.27", "15 0.1", "17 0.06", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.42", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.09", "25 -0.15", "26 -0.15", "27 0.12", "28 0.06", "29 -0.15", "3 -0.5", "30 0.57", "31 0.19", "32 0.06", "4 -0.57", "5 -0.81", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.37", "6 -0.84", "7 -0.55", "8 0.27", "9 0.27" } }, { 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 { 122, 10, -1 } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 7 donor", "4 13 14 16 17 hydrophobe", "6 15 18 19 21 22 23 rings", "6 24 25 26 27 28 29 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 32, 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 6 } } }