PC-Compounds ::= { { id { id cid 68767534 }, 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, p, f, f, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 8, 9, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 6, 7, 11, 13, 8, 9, 10, 28, 28, 28, 17, 64, 65, 14, 39, 17, 19, 46, 29, 30, 15, 17, 36, 16, 37, 38, 22, 23, 19, 20, 40, 41, 42, 43, 21, 44, 45, 27, 47, 48, 25, 49, 26, 50, 25, 26, 28, 51, 52, 31, 32, 53, 54, 55, 56, 57, 58, 33, 59, 34, 60, 35, 61, 35, 62, 63 }, order { double, double, single, single, single, single, double, single, single, single, double, 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, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 11, top 15, bottom 17, below 36, 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 { { 514, 10, -2 }, { -42436, 10, -4 }, { -36944, 10, -4 }, { -37044, 10, -4 }, { 28296, 10, -4 }, { 44596, 10, -4 }, { 52305, 10, -4 }, { -39579, 10, -4 }, { -57412, 10, -4 }, { -40533, 10, -4 }, { 44232, 10, -4 }, { 17304, 10, -4 }, { 67378, 10, -4 }, { 29503, 10, -4 }, { 25353, 10, -4 }, { 10378, 10, -4 }, { 25195, 10, -4 }, { -189, 10, -3 }, { 11839, 10, -4 }, { -12289, 10, -4 }, { -14213, 10, -4 }, { 3429, 10, -4 }, { 3487, 10, -4 }, { -17301, 10, -4 }, { -1041, 10, -3 }, { -10353, 10, -4 }, { -2466, 10, -3 }, { -32099, 10, -4 }, { 75472, 10, -4 }, { 68316, 10, -4 }, { -20956, 10, -4 }, { -38033, 10, -4 }, { -30626, 10, -4 }, { -47703, 10, -4 }, { -43999, 10, -4 }, { 25232, 10, -4 }, { 29615, 10, -4 }, { 29641, 10, -4 }, { 48587, 10, -4 }, { -5297, 10, -4 }, { -1148, 10, -4 }, { 18696, 10, -4 }, { 11716, 10, -4 }, { -9451, 10, -4 }, { -21775, 10, -4 }, { 15129, 10, -4 }, { -491, 10, -3 }, { -17058, 10, -4 }, { 8685, 10, -4 }, { 8755, 10, -4 }, { -15712, 10, -4 }, { -15599, 10, -4 }, { 74709, 10, -4 }, { 86018, 10, -4 }, { 72216, 10, -4 }, { 64026, 10, -4 }, { 63166, 10, -4 }, { 78821, 10, -4 }, { -10574, 10, -4 }, { -41044, 10, -4 }, { -27745, 10, -4 }, { -58118, 10, -4 }, { -5153, 10, -3 }, { -4398, 10, -3 }, { -6499, 10, -3 } }, y { { 9509, 10, -4 }, { -13314, 10, -4 }, { -33486, 10, -4 }, { -34818, 10, -4 }, { -5166, 10, -4 }, { 13197, 10, -4 }, { 19049, 10, -4 }, { -7188, 10, -4 }, { -19267, 10, -4 }, { -3656, 10, -4 }, { -4902, 10, -4 }, { 11267, 10, -4 }, { 4059, 10, -4 }, { -5814, 10, -4 }, { -20492, 10, -4 }, { -22363, 10, -4 }, { -54, 10, -4 }, { 13036, 10, -4 }, { 18303, 10, -4 }, { 14529, 10, -4 }, { 29224, 10, -4 }, { -22105, 10, -4 }, { -24356, 10, -4 }, { -25833, 10, -4 }, { -2384, 10, -3 }, { -26091, 10, -4 }, { 30865, 10, -4 }, { -27674, 10, -4 }, { -1513, 10, -4 }, { -4545, 10, -4 }, { 30535, 10, -4 }, { 32713, 10, -4 }, { 32055, 10, -4 }, { 34233, 10, -4 }, { 33904, 10, -4 }, { -15, 10, -3 }, { -2471, 10, -3 }, { -26514, 10, -4 }, { -889, 10, -3 }, { 18377, 10, -4 }, { 2434, 10, -4 }, { 17092, 10, -4 }, { 28969, 10, -4 }, { 8581, 10, -4 }, { 10438, 10, -4 }, { 14825, 10, -4 }, { 33654, 10, -4 }, { 35108, 10, -4 }, { -20528, 10, -4 }, { -24656, 10, -4 }, { -23577, 10, -4 }, { -27609, 10, -4 }, { 4896, 10, -4 }, { -1795, 10, -4 }, { -11641, 10, -4 }, { 59, 10, -3 }, { -14063, 10, -4 }, { -657, 10, -3 }, { 29067, 10, -4 }, { 32957, 10, -4 }, { 31784, 10, -4 }, { 35658, 10, -4 }, { 35077, 10, -4 }, { 1193, 10, -4 }, { -13042, 10, -4 } }, z { { -6462, 10, -4 }, { -1495, 10, -4 }, { -13477, 10, -4 }, { 8247, 10, -4 }, { 23842, 10, -4 }, { -18743, 10, -4 }, { 4445, 10, -4 }, { 13195, 10, -4 }, { -129, 10, -4 }, { -12816, 10, -4 }, { -479, 10, -4 }, { 11704, 10, -4 }, { -10443, 10, -4 }, { -299, 10, -4 }, { -1661, 10, -4 }, { -1799, 10, -4 }, { 13096, 10, -4 }, { 27113, 10, -4 }, { 23064, 10, -4 }, { 15968, 10, -4 }, { 12138, 10, -4 }, { -1389, 10, -3 }, { 10164, 10, -4 }, { -2057, 10, -4 }, { -1402, 10, -3 }, { 10036, 10, -4 }, { 1397, 10, -4 }, { -2193, 10, -4 }, { 746, 10, -4 }, { -22553, 10, -4 }, { -12046, 10, -4 }, { 4904, 10, -4 }, { -21985, 10, -4 }, { -5033, 10, -4 }, { -18478, 10, -4 }, { -8642, 10, -4 }, { -10865, 10, -4 }, { 647, 10, -3 }, { 7951, 10, -4 }, { 36062, 10, -4 }, { 29815, 10, -4 }, { 31532, 10, -4 }, { 20683, 10, -4 }, { 7204, 10, -4 }, { 19597, 10, -4 }, { 2445, 10, -4 }, { 8426, 10, -4 }, { 20955, 10, -4 }, { -2327, 10, -3 }, { 1966, 10, -3 }, { -23502, 10, -4 }, { 19431, 10, -4 }, { 9574, 10, -4 }, { -2171, 10, -4 }, { 3278, 10, -4 }, { -312, 10, -2 }, { -20968, 10, -4 }, { -24877, 10, -4 }, { -14905, 10, -4 }, { 15343, 10, -4 }, { -32453, 10, -4 }, { -2304, 10, -4 }, { -26215, 10, -4 }, { 15764, 10, -4 }, { 44, 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 "04194F2E00000002" }, { 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 { 333329, 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 { 45708, 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 { "10032420 55 18335693966345387089", "10577160 183 18188208690402383986", "10670039 82 18410012143542361038", "11421498 54 18114177605018467226", "12717326 150 14689789108151128188", "12788726 201 18261947535458905099", "13165053 103 16484461465141472638", "13726171 33 18411419501125434368", "13947920 24 18410006658647902584", "14347329 18 18337381656553950224", "14363568 33 17616542091514663409", "14930077 153 18190192359022635940", "14932702 115 18272645723336021033", "15001296 14 18191869139608020580", "15183329 4 17631748178640394846", "15276724 80 18268716185433419972", "15575132 122 18408327687259671429", "16067689 391 16987167007191132478", "17138139 8 17701510966660705645", "17852330 162 18341623659664288220", "18603816 31 13542473021117458100", "20764821 26 18125140651439715145", "23536364 44 18060704970367908256", "238 59 17762340210621930481", "25223398 141 18411134753868511408", "27425 322 17313947386304930241" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66328, 10, -2 }, { 14, 10, 0 }, { 53, 10, -1 }, { 223, 10, -2 }, { 2176, 10, -2 }, { 21, 10, -2 }, { -36, 10, -2 }, { -509, 10, -2 }, { 69, 10, -1 }, { -923, 10, -2 }, { 104, 10, -2 }, { 52, 10, -2 }, { -12, 10, -1 }, { 105, 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 { 1339772, 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 { 3919, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 283, 84, 167, 114, 94, 218, 201, 7, 163, 61, 138, 166, 161, 279, 186, 281, 217, 262, 251, 204, 93, 110, 136, 55, 75, 249, 150, 48, 196, 263, 144, 190, 3, 52, 149, 175, 59, 121, 170, 254, 165, 43, 156, 147, 131, 270, 240, 257, 168, 223, 268, 36, 169, 47, 227, 50, 236, 70, 141, 23, 115, 239, 233, 97, 277, 145, 130, 81, 158, 123, 58, 267, 209, 74, 140, 197, 116, 9, 225, 228, 179, 49, 261, 235, 86, 39, 224, 250, 78, 12, 51, 273, 244, 213, 96, 89, 282, 245, 29, 37, 127, 112, 241, 255, 148, 73, 124, 181, 34, 42, 162, 271, 27, 80, 125, 10, 88, 266, 226, 252, 260, 248, 207, 41, 155, 17, 28, 21, 104, 90, 256, 45, 107, 185, 132, 68, 113, 56, 153, 108, 122, 188, 180, 62, 32, 44, 215, 192, 269, 208, 203, 54, 202, 258, 133, 164, 128, 30, 193, 205, 191, 222, 25, 171, 63, 35, 82, 221, 173, 280, 243, 95, 129, 275, 83, 189, 65, 276, 85, 137, 14, 177, 120, 5, 229, 102, 101, 231, 159, 264, 247, 67, 119, 69, 195, 219, 13, 134, 142, 246, 174, 176, 71, 230, 143, 237, 154, 242, 152, 234, 198, 178, 72, 220, 66, 151, 117, 265, 232, 57, 278, 105, 6, 172, 259, 194, 157, 92, 77, 253, 135, 11, 238, 111, 284, 274, 22, 139, 8, 216, 199, 182, 76, 210, 16, 106, 183, 53, 18, 60, 100, 211, 109, 285, 272, 46, 87, 33, 19, 20, 184, 146, 64, 91, 24, 214, 200, 126, 15, 118, 99, 79, 26, 187, 98, 160, 103, 38, 31, 4, 212, 1, 40, 206 } } } } }, 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 { "46", "1 1.58", "10 -0.7", "11 -0.91", "12 -0.73", "13 -0.85", "14 0.42", "15 0.14", "16 -0.14", "17 0.57", "19 0.3", "2 1.24", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.14", "28 0.82", "29 0.36", "3 -0.34", "30 0.36", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "39 0.42", "4 -0.34", "46 0.37", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "59 0.15", "6 -0.65", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.5", "65 0.5", "7 -0.65", "8 -0.77", "9 -0.77" } }, { 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 { 14, 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 { "9", "1 10 acceptor", "1 11 donor", "1 12 donor", "1 5 acceptor", "1 8 acceptor", "1 9 acceptor", "4 2 8 9 10 anion", "6 16 22 23 24 25 26 rings", "6 27 31 32 33 34 35 rings" } } }, count { heavy-atom 35, 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 2 } } }