PC-Compounds ::= { { id { id cid 2570993 }, 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 { br, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 26, 18, 19, 13, 14, 15, 20, 21, 19, 12, 14, 16, 13, 14, 17, 12, 35, 36, 12, 13, 15, 18, 27, 28, 29, 30, 31, 32, 33, 34, 20, 37, 38, 22, 23, 24, 39, 25, 40, 26, 41, 26, 42 }, order { single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 41, 42 }, conformers { { x { { -93074, 10, -4 }, { -4723, 10, -4 }, { 30181, 10, -4 }, { 71287, 10, -4 }, { 15564, 10, -4 }, { -38474, 10, -4 }, { -13746, 10, -4 }, { 5387, 10, -3 }, { 50947, 10, -4 }, { 35875, 10, -4 }, { 32534, 10, -4 }, { 40522, 10, -4 }, { 37664, 10, -4 }, { 5955, 10, -3 }, { 1841, 10, -3 }, { 62485, 10, -4 }, { 56365, 10, -4 }, { 8248, 10, -4 }, { -14988, 10, -4 }, { -28066, 10, -4 }, { -50896, 10, -4 }, { -54622, 10, -4 }, { -59542, 10, -4 }, { -67228, 10, -4 }, { -72149, 10, -4 }, { -75993, 10, -4 }, { 63278, 10, -4 }, { 72589, 10, -4 }, { 58218, 10, -4 }, { 59888, 10, -4 }, { 64958, 10, -4 }, { 49042, 10, -4 }, { 10639, 10, -4 }, { 8699, 10, -4 }, { 41949, 10, -4 }, { 26321, 10, -4 }, { -29218, 10, -4 }, { -27603, 10, -4 }, { -4819, 10, -3 }, { -56577, 10, -4 }, { -70095, 10, -4 }, { -78857, 10, -4 } }, y { { -12186, 10, -4 }, { 4389, 10, -4 }, { -23236, 10, -4 }, { -4889, 10, -4 }, { 1389, 10, -4 }, { 887, 10, -3 }, { 6372, 10, -4 }, { 9127, 10, -4 }, { -14432, 10, -4 }, { 23842, 10, -4 }, { 2, 10, -2 }, { 11043, 10, -4 }, { -1357, 10, -3 }, { -3449, 10, -4 }, { 1594, 10, -4 }, { 20901, 10, -4 }, { -27736, 10, -4 }, { 3225, 10, -4 }, { 5936, 10, -4 }, { 703, 10, -3 }, { 409, 10, -3 }, { 3631, 10, -4 }, { -226, 10, -4 }, { -1233, 10, -4 }, { -5089, 10, -4 }, { -5593, 10, -4 }, { 26134, 10, -4 }, { 18197, 10, -4 }, { 27487, 10, -4 }, { -28078, 10, -4 }, { -29382, 10, -4 }, { -35687, 10, -4 }, { 12278, 10, -4 }, { -5594, 10, -4 }, { 31831, 10, -4 }, { 25325, 10, -4 }, { -231, 10, -3 }, { 15698, 10, -4 }, { 7176, 10, -4 }, { 15, 10, -3 }, { -1508, 10, -4 }, { -8449, 10, -4 } }, z { { 7261, 10, -4 }, { 3265, 10, -4 }, { 3452, 10, -4 }, { -7308, 10, -4 }, { 20714, 10, -4 }, { -773, 10, -3 }, { -1789, 10, -3 }, { -1021, 10, -4 }, { -2013, 10, -4 }, { 5443, 10, -4 }, { 4559, 10, -4 }, { 3061, 10, -4 }, { 1989, 10, -4 }, { -3701, 10, -4 }, { 8803, 10, -4 }, { -2628, 10, -4 }, { -4656, 10, -4 }, { -2226, 10, -4 }, { -5726, 10, -4 }, { 166, 10, -3 }, { -4319, 10, -4 }, { 9047, 10, -4 }, { -14289, 10, -4 }, { 12508, 10, -4 }, { -10828, 10, -4 }, { 2571, 10, -4 }, { 6955, 10, -4 }, { -5809, 10, -4 }, { -10261, 10, -4 }, { -15016, 10, -4 }, { 1926, 10, -4 }, { -3076, 10, -4 }, { -7912, 10, -4 }, { -871, 10, -3 }, { 4282, 10, -4 }, { 8438, 10, -4 }, { 7298, 10, -4 }, { 8334, 10, -4 }, { 17042, 10, -4 }, { -24732, 10, -4 }, { 2299, 10, -3 }, { -18694, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00273AF100000001" }, { 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 { 723336, 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 { 50755, 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 { "10299344 5 17989488528568697367", "10391435 84 17895475942519666739", "11315181 36 13190341271670545813", "11524674 6 15123504835713042909", "11719270 70 14634863145823354368", "12166972 35 18272652363640667537", "12236239 1 17703790314341691360", "12516196 113 17822007619165585797", "12730499 353 18260547823255735778", "13533116 47 18343581832766891168", "13668630 136 18040716974915755123", "13685833 64 18334296466245748235", "13782708 43 17896597289096861650", "13914758 101 9439414531473427839", "14251764 18 17704353282128693789", "14856354 85 17060336362562259621", "14933364 13 18408603639341228821", "15183329 4 17275384305103831023", "15352257 5 18341894099994334679", "15419008 47 17603578647766242981", "15510794 2 18113334207170723491", "15716309 27 18273495672432306575", "15799311 1 18060426828301838943", "15849732 13 17749389287129847439", "17844677 252 18411700950717222077", "18335252 98 18407760352086514489", "21095086 128 18343302578720996911", "21150785 3 16298106489084564239", "21267235 1 18202004309017349628", "21315759 40 17775566459831893901", "21774942 28 7925369436752084367", "220451 1 17846493755816059735", "221357 26 18335980892258575052", "23035841 295 17561081419529416309", "23081809 10 17918273147531820409", "23424782 7 18113901580666120635", "23516275 137 17774464714484625335", "23522609 53 17702967918679116665", "23559900 14 18262514909635037385", "3004659 81 16056598789649641792", "33532 11 18341894082814341959", "34797466 226 18040718086267942532", "397638 26 13398629459742711775", "4073 2 18260832656332928330", "4325135 7 13117998903229610307", "44880568 143 17312820455743042061", "46194498 28 18113618963608054580", "465052 167 18059573555817905998", "5385378 56 14548750473642006853", "54039377 194 17987801792334127174", "57527295 17 17535475821317838146", "57634706 280 17749947886197138632", "59755656 520 17131827695089753319" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49085, 10, -2 }, { 268, 10, -1 }, { 187, 10, -2 }, { 122, 10, -2 }, { 3359, 10, -2 }, { 7, 10, -1 }, { 2, 10, -2 }, { 714, 10, -2 }, { -32, 10, -2 }, { -441, 10, -2 }, { -3, 10, -2 }, { 138, 10, -2 }, { -7, 10, -2 }, { 84, 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 { 1021579, 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 { 2844, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 258, 29, 174, 153, 155, 140, 63, 251, 200, 226, 198, 220, 288, 263, 4, 96, 22, 35, 116, 120, 89, 100, 207, 166, 151, 51, 256, 273, 224, 282, 269, 144, 85, 183, 24, 266, 296, 271, 244, 179, 2, 272, 160, 186, 123, 83, 6, 280, 164, 231, 249, 145, 148, 192, 142, 261, 208, 77, 87, 214, 58, 162, 254, 118, 14, 236, 285, 131, 213, 293, 82, 128, 7, 253, 111, 219, 292, 194, 113, 39, 40, 297, 26, 275, 242, 46, 262, 177, 37, 181, 295, 10, 16, 234, 80, 18, 227, 11, 107, 246, 69, 248, 19, 201, 291, 238, 23, 171, 279, 232, 182, 59, 195, 156, 5, 289, 290, 132, 247, 62, 74, 110, 197, 218, 47, 191, 64, 45, 53, 15, 286, 50, 265, 298, 91, 42, 9, 170, 203, 27, 281, 284, 149, 159, 86, 92, 137, 264, 75, 94, 212, 169, 66, 205, 48, 184, 135, 221, 245, 106, 20, 243, 13, 202, 216, 274, 210, 283, 278, 79, 267, 187, 268, 241, 109, 108, 3, 129, 36, 125, 294, 206, 17, 196, 68, 223, 41, 56, 180, 230, 117, 21, 190, 225, 239, 33, 8, 81, 141, 60, 112, 84, 250, 139, 88, 147, 126, 259, 71, 233, 257, 127, 32, 237, 188, 178, 12, 146, 102, 133, 276, 34, 287, 30, 54, 209, 119, 61, 90, 277, 115, 78, 222, 240, 43, 52, 138, 157, 31, 175, 25, 204, 161, 260, 44, 136, 168, 67, 124, 104, 217, 252, 95, 55, 193, 98, 229, 49, 150, 76, 152, 57, 172, 235, 65, 99, 165, 154, 176, 105, 97, 211, 72, 143, 228, 122, 70, 28, 93, 73, 130, 163, 121, 270, 173, 103, 101, 38, 114, 189, 199, 167, 255, 158, 134, 185, 215 } } } } }, 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 { "32", "1 -0.11", "10 -0.9", "11 0.03", "12 0.21", "13 0.62", "14 0.69", "15 0.49", "16 0.3", "17 0.3", "18 0.34", "19 0.66", "2 -0.43", "20 0.34", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.11", "3 -0.57", "35 0.4", "36 0.4", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.36", "7 -0.57", "8 -0.47", "9 -0.42" } }, { 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 { 7, 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 { "10", "1 1 hydrophobe", "1 10 cation", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "6 21 22 23 24 25 26 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 26, 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 7 } } }