PC-Compounds ::= { { id { id cid 5736306 }, 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 }, element { f, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 21, 23, 29, 16, 19, 14, 16, 35, 11, 19, 39, 8, 10, 17, 12, 18, 10, 13, 16, 30, 15, 31, 32, 13, 33, 34, 19, 20, 21, 22, 36, 37, 38, 40, 41, 42, 23, 43, 24, 25, 44, 27, 26, 45, 26, 46, 47, 28, 48, 29, 49, 50 }, order { single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 14, ltop 5, lbottom 19, right 20, rtop 23, rbottom 43, parity same, type planar } }, 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 }, conformers { { x { { -42793, 10, -4 }, { 32068, 10, -4 }, { -8308, 10, -4 }, { -13713, 10, -4 }, { 9969, 10, -4 }, { -19321, 10, -4 }, { 33058, 10, -4 }, { 26992, 10, -4 }, { 11684, 10, -4 }, { 25314, 10, -4 }, { -33655, 10, -4 }, { 13186, 10, -4 }, { 5442, 10, -4 }, { 3952, 10, -4 }, { -39746, 10, -4 }, { 3429, 10, -4 }, { 47823, 10, -4 }, { 35075, 10, -4 }, { -10449, 10, -4 }, { 10176, 10, -4 }, { -44032, 10, -4 }, { -4103, 10, -3 }, { 24239, 10, -4 }, { -49683, 10, -4 }, { -4668, 10, -3 }, { -51006, 10, -4 }, { 30298, 10, -4 }, { 43572, 10, -4 }, { 4414, 10, -3 }, { 30223, 10, -4 }, { -36016, 10, -4 }, { -37803, 10, -4 }, { 8302, 10, -4 }, { -5288, 10, -4 }, { 19581, 10, -4 }, { 50935, 10, -4 }, { 50997, 10, -4 }, { 53175, 10, -4 }, { -15732, 10, -4 }, { 40302, 10, -4 }, { 4237, 10, -3 }, { 28794, 10, -4 }, { 4546, 10, -4 }, { -37719, 10, -4 }, { -53047, 10, -4 }, { -4771, 10, -3 }, { -55403, 10, -4 }, { 26115, 10, -4 }, { 51708, 10, -4 }, { 51965, 10, -4 } }, y { { -6515, 10, -4 }, { -21752, 10, -4 }, { 6849, 10, -4 }, { -19222, 10, -4 }, { -6572, 10, -4 }, { -19268, 10, -4 }, { 28331, 10, -4 }, { 40228, 10, -4 }, { 17672, 10, -4 }, { 16923, 10, -4 }, { -19751, 10, -4 }, { 40716, 10, -4 }, { 29309, 10, -4 }, { -18709, 10, -4 }, { -6032, 10, -4 }, { 5521, 10, -4 }, { 27569, 10, -4 }, { 52567, 10, -4 }, { -19041, 10, -4 }, { -30508, 10, -4 }, { -116, 10, -4 }, { 624, 10, -4 }, { -32335, 10, -4 }, { 12633, 10, -4 }, { 13375, 10, -4 }, { 19379, 10, -4 }, { -44157, 10, -4 }, { -40731, 10, -4 }, { -26989, 10, -4 }, { 7907, 10, -4 }, { -25181, 10, -4 }, { -2565, 10, -3 }, { 49897, 10, -4 }, { 29832, 10, -4 }, { -6727, 10, -4 }, { 34446, 10, -4 }, { 17522, 10, -4 }, { 30001, 10, -4 }, { -18976, 10, -4 }, { 55544, 10, -4 }, { 50944, 10, -4 }, { 61021, 10, -4 }, { -39682, 10, -4 }, { -3943, 10, -4 }, { 17308, 10, -4 }, { 18628, 10, -4 }, { 29307, 10, -4 }, { -5408, 10, -3 }, { -47437, 10, -4 }, { -19802, 10, -4 } }, z { { -23724, 10, -4 }, { -3258, 10, -4 }, { 7501, 10, -4 }, { 20187, 10, -4 }, { 234, 10, -3 }, { -2287, 10, -4 }, { 1724, 10, -4 }, { -2311, 10, -4 }, { 187, 10, -3 }, { 3838, 10, -4 }, { -486, 10, -4 }, { -4231, 10, -4 }, { -2117, 10, -4 }, { 4188, 10, -4 }, { -186, 10, -4 }, { 4121, 10, -4 }, { 3841, 10, -4 }, { -4643, 10, -4 }, { 8338, 10, -4 }, { 2497, 10, -4 }, { -12012, 10, -4 }, { 11949, 10, -4 }, { -138, 10, -3 }, { -11697, 10, -4 }, { 12263, 10, -4 }, { 44, 10, -3 }, { -3296, 10, -4 }, { -6817, 10, -4 }, { -6651, 10, -4 }, { 7361, 10, -4 }, { 8744, 10, -4 }, { -8737, 10, -4 }, { -7387, 10, -4 }, { -3705, 10, -4 }, { -897, 10, -4 }, { 11772, 10, -4 }, { 6843, 10, -4 }, { -5396, 10, -4 }, { -11789, 10, -4 }, { 4504, 10, -4 }, { -12643, 10, -4 }, { -7663, 10, -4 }, { 4152, 10, -4 }, { 21232, 10, -4 }, { -20904, 10, -4 }, { 21713, 10, -4 }, { 684, 10, -4 }, { -2389, 10, -4 }, { -9177, 10, -4 }, { -8605, 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 "0057877200000001" }, { 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 { 777525, 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 { 40598, 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 { "10556698 54 17321220617025668885", "12166972 35 18129373818483045499", "12293681 160 17752773424315678051", "12422481 6 18043224964716968568", "12788726 201 17756996605792199074", "13009979 54 17774715360675772819", "13590594 115 18050854320934811921", "13690498 29 17192932791468800974", "138480 1 18411143494095154298", "14466204 15 18267579298520472248", "14508225 48 18124594185164951070", "14713325 29 17901953272518752019", "14790565 3 18121785195091692400", "15081414 286 18339086995031287450", "15198563 99 17691412910511265388", "15439362 3 18410291410948644449", "15664445 248 18336256852502565978", "15775530 1 17825978045120298643", "16087824 20 17690285911193832985", "16988056 13 18264479607642848356", "20101258 96 17979361850261934456", "21033648 144 17826219972222705069", "21344244 246 18340477971508431407", "23559900 14 18411699876901064562", "23929065 36 17544174001617691218", "244849 19 17969244341947947155", "24771293 8 18200298937003526002", "24771750 20 18191324842902846646", "3298306 158 18267028443436951886", "4017518 198 18058167410080781486", "5081480 168 18340492153553174989", "5171179 24 18195797479763242216", "532947 4 18340212994070550254", "5385378 56 18340781436849144521", "7164475 11 17617940232087635478", "7399639 24 17831318437826844987", "79837 15 17833270101051556162", "9981440 41 18050285065953420363" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56196, 10, -2 }, { 1083, 10, -2 }, { 727, 10, -2 }, { 118, 10, -2 }, { 913, 10, -2 }, { 235, 10, -2 }, { 13, 10, -2 }, { 143, 10, -2 }, { 216, 10, -2 }, { -1387, 10, -2 }, { 11, 10, -1 }, { 15, 10, -1 }, { -25, 10, -2 }, { 73, 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 { 1220849, 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 { 3077, 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, 231, 251, 299, 138, 99, 228, 297, 107, 284, 178, 247, 311, 57, 102, 266, 16, 314, 246, 267, 172, 292, 201, 269, 175, 183, 188, 210, 31, 55, 227, 161, 27, 234, 317, 88, 263, 63, 192, 281, 218, 85, 69, 225, 189, 195, 124, 12, 216, 302, 226, 122, 309, 142, 222, 74, 19, 58, 304, 280, 204, 289, 174, 111, 198, 45, 68, 276, 224, 83, 315, 209, 206, 23, 254, 243, 298, 282, 79, 279, 117, 213, 160, 73, 310, 196, 114, 29, 194, 170, 112, 153, 278, 316, 125, 274, 221, 271, 158, 46, 301, 82, 26, 320, 187, 162, 115, 154, 42, 71, 220, 139, 179, 294, 286, 250, 159, 283, 229, 166, 20, 200, 181, 140, 238, 259, 211, 54, 176, 185, 101, 261, 97, 264, 186, 21, 72, 132, 147, 255, 217, 245, 208, 163, 49, 308, 33, 129, 253, 17, 164, 171, 182, 149, 145, 270, 207, 50, 67, 306, 193, 134, 252, 244, 105, 60, 240, 197, 277, 108, 202, 56, 143, 212, 39, 93, 62, 215, 173, 291, 126, 40, 89, 312, 307, 285, 78, 152, 241, 148, 47, 48, 100, 87, 230, 256, 24, 214, 135, 133, 273, 262, 66, 106, 155, 104, 191, 25, 44, 180, 257, 6, 157, 287, 52, 236, 233, 249, 94, 37, 184, 113, 64, 103, 70, 81, 265, 59, 296, 248, 5, 239, 272, 305, 84, 36, 92, 98, 141, 303, 260, 76, 130, 232, 15, 146, 86, 131, 53, 203, 11, 121, 237, 300, 319, 288, 144, 150, 4, 13, 110, 91, 32, 318, 177, 165, 10, 95, 43, 293, 205, 127, 168, 258, 22, 199, 223, 14, 219, 75, 242, 18, 96, 290, 90, 116, 169, 109, 313, 30, 65, 2, 275, 151, 41, 128, 118, 38, 167, 137, 268, 80, 235, 120, 156, 61, 8, 77, 190, 34, 28, 3, 136, 51, 295, 9, 7, 123, 35, 119 } } } } }, 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 { "42", "1 -0.19", "10 -0.15", "11 0.44", "12 -0.15", "13 -0.15", "14 0.12", "15 -0.14", "16 0.54", "17 0.14", "18 0.14", "19 0.62", "2 -0.28", "20 -0.11", "21 0.19", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.57", "30 0.15", "33 0.15", "34 0.15", "35 0.37", "39 0.37", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.54", "50 0.15", "6 -0.73", "7 -0.14", "8 -0.14", "9 0.09" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 2 23 27 28 29 rings", "6 15 21 22 24 25 26 rings", "6 7 8 9 10 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }