PC-Compounds ::= { { id { id cid 56809468 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26 }, aid2 { 9, 11, 14, 15, 23, 12, 14, 16, 8, 15, 31, 23, 44, 45, 11, 13, 15, 20, 27, 13, 14, 17, 18, 19, 28, 29, 30, 21, 22, 18, 32, 33, 23, 34, 35, 36, 37, 38, 24, 39, 25, 40, 26, 41, 26, 42, 43 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 15, bottom 20, below 27, 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 }, conformers { { x { { -47839, 10, -4 }, { 1656, 10, -3 }, { -47517, 10, -4 }, { 7557, 10, -4 }, { 20295, 10, -4 }, { -29203, 10, -4 }, { 8874, 10, -4 }, { -22858, 10, -4 }, { -49996, 10, -4 }, { -2218, 10, -4 }, { -30069, 10, -4 }, { 15706, 10, -4 }, { -8946, 10, -4 }, { 12244, 10, -4 }, { -42448, 10, -4 }, { 33146, 10, -4 }, { -9362, 10, -4 }, { -23251, 10, -4 }, { 14461, 10, -4 }, { -64893, 10, -4 }, { 35124, 10, -4 }, { 43517, 10, -4 }, { 9924, 10, -4 }, { 47476, 10, -4 }, { 55869, 10, -4 }, { 57847, 10, -4 }, { -4581, 10, -3 }, { 6123, 10, -4 }, { 2267, 10, -3 }, { -3374, 10, -4 }, { -23569, 10, -4 }, { -4249, 10, -4 }, { -28644, 10, -4 }, { 7261, 10, -4 }, { 23987, 10, -4 }, { -66488, 10, -4 }, { -70225, 10, -4 }, { -69558, 10, -4 }, { 27179, 10, -4 }, { 42451, 10, -4 }, { 49, 10, -1 }, { 6396, 10, -3 }, { 67462, 10, -4 }, { 10911, 10, -4 }, { 597, 10, -3 } }, y { { 10706, 10, -4 }, { 27147, 10, -4 }, { -7502, 10, -4 }, { -34791, 10, -4 }, { 3841, 10, -4 }, { 125, 10, -4 }, { -43115, 10, -4 }, { 6276, 10, -4 }, { -4486, 10, -4 }, { 14083, 10, -4 }, { 11362, 10, -4 }, { -8757, 10, -4 }, { 7789, 10, -4 }, { 1553, 10, -3 }, { -3735, 10, -4 }, { 433, 10, -3 }, { 19043, 10, -4 }, { 17769, 10, -4 }, { -19959, 10, -4 }, { -6986, 10, -4 }, { 13144, 10, -4 }, { -4014, 10, -4 }, { -33137, 10, -4 }, { 13612, 10, -4 }, { -3545, 10, -4 }, { 5268, 10, -4 }, { -12856, 10, -4 }, { -733, 10, -3 }, { -11476, 10, -4 }, { 4106, 10, -4 }, { -1294, 10, -4 }, { 24001, 10, -4 }, { 21888, 10, -4 }, { -17165, 10, -4 }, { -21859, 10, -4 }, { -16418, 10, -4 }, { -7738, 10, -4 }, { 928, 10, -4 }, { 19569, 10, -4 }, { -10888, 10, -4 }, { 20426, 10, -4 }, { -10015, 10, -4 }, { 5627, 10, -4 }, { -41528, 10, -4 }, { -52482, 10, -4 } }, z { { 7875, 10, -4 }, { 6458, 10, -4 }, { -2551, 10, -3 }, { 19311, 10, -4 }, { 553, 10, -3 }, { -14302, 10, -4 }, { -2075, 10, -4 }, { -3336, 10, -4 }, { -1731, 10, -4 }, { 6675, 10, -4 }, { 7529, 10, -4 }, { 11596, 10, -4 }, { -3792, 10, -4 }, { 6203, 10, -4 }, { -14917, 10, -4 }, { -1192, 10, -4 }, { 17549, 10, -4 }, { 17948, 10, -4 }, { 1363, 10, -4 }, { -3815, 10, -4 }, { -11821, 10, -4 }, { 2972, 10, -4 }, { 7381, 10, -4 }, { -18287, 10, -4 }, { -3491, 10, -4 }, { -14121, 10, -4 }, { 3988, 10, -4 }, { 16695, 10, -4 }, { 19614, 10, -4 }, { -12382, 10, -4 }, { -22646, 10, -4 }, { 25762, 10, -4 }, { 26448, 10, -4 }, { -6414, 10, -4 }, { -3698, 10, -4 }, { -9166, 10, -4 }, { 5728, 10, -4 }, { -9798, 10, -4 }, { -15506, 10, -4 }, { 113, 10, -2 }, { -26606, 10, -4 }, { -23, 10, -3 }, { -19159, 10, -4 }, { -11892, 10, -4 }, { 525, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0362D7FC00000001" }, { 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 { 917955, 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 { 40615, 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 { "10090160 65 18260833661555371570", "10319688 77 16888051402282368338", "11069576 57 18195224647354129319", "11135609 187 18410013264761433760", "11421498 54 18339644442883780313", "11445158 3 17319060291088173449", "11545043 162 15267337444815551719", "11578080 2 17898570869904026333", "11991303 11 17459489890771406962", "12236239 1 18342746195451162036", "12403259 327 12391510931677518181", "12553582 1 17988343928606297975", "12788726 201 17845656937452506769", "13149001 5 18196379332511142664", "13583140 156 16443359693075157120", "13911987 19 17968678093422783716", "14767858 380 18411422825624513756", "14931854 50 18412822482678969079", "15537594 2 18202284684957043435", "17138139 8 18270949266993814630", "17492 54 18187653530759923656", "17980427 23 12107799539462066234", "19319366 153 18409157810070774134", "20028762 73 18201999928346179102", "20567600 347 18342466898297131990", "21033650 10 17556620640948345060", "21054139 6 18412545401036829986", "21267235 1 17846223289093982861", "21344244 181 18201734954797649286", "21344244 246 18264213522204437046", "22393880 68 18272364248470287609", "235170 7 17603576405702824575", "23559900 14 16559024978853589073", "23569917 315 18408891707373093522", "2838139 119 15864066624303550076", "4098825 35 17749664070515823293", "484989 97 18191036796531649466", "59755656 215 17418380164478089581", "6009941 240 14116976624879159530", "7970288 3 17346307258802643631" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50637, 10, -2 }, { 1275, 10, -2 }, { 321, 10, -2 }, { 179, 10, -2 }, { 316, 10, -2 }, { 416, 10, -2 }, { -41, 10, -2 }, { -83, 10, -2 }, { -679, 10, -2 }, { -148, 10, -2 }, { 151, 10, -2 }, { 76, 10, -2 }, { -1, 10, -2 }, { -226, 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 { 1072647, 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 { 2821, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 157, 62, 66, 149, 92, 209, 106, 207, 262, 285, 318, 110, 173, 241, 296, 95, 85, 187, 129, 290, 76, 261, 231, 230, 225, 17, 226, 312, 298, 123, 147, 104, 59, 192, 254, 124, 300, 269, 185, 143, 246, 242, 282, 81, 248, 52, 137, 181, 15, 184, 259, 146, 278, 196, 139, 27, 239, 194, 9, 201, 297, 89, 145, 51, 274, 69, 171, 244, 128, 234, 257, 112, 249, 263, 158, 314, 205, 294, 65, 87, 148, 125, 71, 284, 170, 193, 108, 289, 93, 227, 73, 75, 152, 180, 24, 260, 198, 313, 190, 142, 116, 49, 63, 72, 12, 293, 223, 82, 310, 68, 162, 204, 221, 155, 141, 23, 156, 10, 99, 224, 50, 280, 178, 308, 200, 118, 271, 303, 94, 270, 253, 265, 228, 115, 255, 53, 140, 320, 127, 74, 174, 163, 197, 70, 208, 305, 60, 279, 238, 275, 210, 33, 6, 232, 301, 35, 272, 277, 80, 216, 113, 317, 222, 169, 18, 96, 250, 258, 126, 179, 211, 186, 56, 48, 159, 102, 55, 39, 114, 132, 135, 214, 61, 183, 100, 120, 11, 306, 25, 58, 91, 218, 105, 273, 29, 302, 217, 90, 22, 13, 45, 251, 153, 107, 134, 21, 235, 166, 215, 307, 229, 264, 2, 98, 309, 144, 83, 43, 34, 26, 154, 103, 176, 111, 7, 40, 122, 57, 130, 119, 101, 42, 172, 316, 138, 295, 161, 109, 77, 175, 243, 14, 311, 41, 20, 8, 150, 5, 283, 44, 168, 86, 237, 97, 88, 212, 151, 266, 47, 219, 182, 321, 240, 202, 199, 191, 287, 276, 281, 37, 31, 165, 256, 46, 286, 84, 36, 78, 136, 19, 64, 245, 203, 177, 67, 319, 131, 206, 16, 288, 117, 30, 213, 4, 188, 268, 267, 54, 32, 195, 28, 160, 292, 220, 121, 299, 252, 247, 133, 315, 291, 236, 79, 3, 38, 164, 304, 233, 167, 189 } } } } }, 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 { "36", "1 -0.33", "10 0.09", "11 0.1", "12 0.3", "13 -0.15", "14 0.54", "15 0.57", "16 0.12", "17 -0.15", "18 -0.15", "19 0.06", "2 -0.57", "21 -0.15", "22 -0.15", "23 0.57", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.37", "5 -0.48", "6 -0.55", "7 -0.8", "8 0.12", "9 0.29" } }, { 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 { 66, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "6 1 6 8 9 11 15 rings", "6 16 21 22 24 25 26 rings", "6 8 10 11 13 17 18 rings" } } }, count { heavy-atom 26, 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 9 } } }