PC-Compounds ::= { { id { id cid 70761755 }, 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 }, element { o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27 }, aid2 { 12, 13, 8, 9, 10, 11, 15, 39, 7, 15, 20, 14, 22, 18, 20, 27, 11, 14, 28, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 37, 38, 16, 17, 21, 40, 18, 41, 19, 23, 24, 42, 25, 26, 43, 26, 50, 44, 45, 46, 47, 48, 49, 27, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 11, bottom 14, below 28, 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 }, conformers { { x { { -5297, 10, -3 }, { -31314, 10, -4 }, { 3011, 10, -4 }, { 25143, 10, -4 }, { -21604, 10, -4 }, { 44505, 10, -4 }, { 22004, 10, -4 }, { -21057, 10, -4 }, { -2918, 10, -3 }, { -44739, 10, -4 }, { -7077, 10, -4 }, { -40066, 10, -4 }, { -55263, 10, -4 }, { -22942, 10, -4 }, { 16349, 10, -4 }, { -25882, 10, -4 }, { 21489, 10, -4 }, { 36327, 10, -4 }, { 42231, 10, -4 }, { 38936, 10, -4 }, { -2756, 10, -3 }, { -23302, 10, -4 }, { 49329, 10, -4 }, { 51655, 10, -4 }, { 44537, 10, -4 }, { -26263, 10, -4 }, { 33705, 10, -4 }, { -21998, 10, -4 }, { -29328, 10, -4 }, { -19721, 10, -4 }, { -47, 10, -1 }, { -45668, 10, -4 }, { -4995, 10, -4 }, { -6536, 10, -4 }, { -38845, 10, -4 }, { -396, 10, -2 }, { -55319, 10, -4 }, { -65224, 10, -4 }, { 5, 10, -2 }, { -26887, 10, -4 }, { 15646, 10, -4 }, { 34222, 10, -4 }, { -29874, 10, -4 }, { 57838, 10, -4 }, { 42513, 10, -4 }, { 5313, 10, -3 }, { 60212, 10, -4 }, { 55574, 10, -4 }, { 46487, 10, -4 }, { -22184, 10, -4 }, { 55038, 10, -4 }, { -27527, 10, -4 }, { 33822, 10, -4 } }, y { { -29277, 10, -4 }, { -11201, 10, -4 }, { 222, 10, -3 }, { 10677, 10, -4 }, { 12932, 10, -4 }, { -2746, 10, -4 }, { 2349, 10, -3 }, { -2046, 10, -4 }, { -24761, 10, -4 }, { -6454, 10, -4 }, { -7921, 10, -4 }, { -34099, 10, -4 }, { -16226, 10, -4 }, { 11823, 10, -4 }, { -114, 10, -4 }, { 22437, 10, -4 }, { -12046, 10, -4 }, { -12708, 10, -4 }, { -26049, 10, -4 }, { 9184, 10, -4 }, { 34998, 10, -4 }, { 25295, 10, -4 }, { -24574, 10, -4 }, { -30694, 10, -4 }, { 21497, 10, -4 }, { 36538, 10, -4 }, { 29826, 10, -4 }, { -1163, 10, -4 }, { -24728, 10, -4 }, { -2911, 10, -3 }, { 3301, 10, -4 }, { -5572, 10, -4 }, { -1608, 10, -3 }, { -11846, 10, -4 }, { -44063, 10, -4 }, { -35182, 10, -4 }, { -16699, 10, -4 }, { -13029, 10, -4 }, { 11339, 10, -4 }, { 21178, 10, -4 }, { -20995, 10, -4 }, { -33452, 10, -4 }, { 43571, 10, -4 }, { -17694, 10, -4 }, { -20733, 10, -4 }, { -34256, 10, -4 }, { -23955, 10, -4 }, { -40669, 10, -4 }, { -31209, 10, -4 }, { 25962, 10, -4 }, { 24014, 10, -4 }, { 46235, 10, -4 }, { 40319, 10, -4 } }, z { { 4287, 10, -4 }, { 495, 10, -4 }, { 4444, 10, -4 }, { 4527, 10, -4 }, { -13864, 10, -4 }, { -531, 10, -4 }, { 7974, 10, -4 }, { 5451, 10, -4 }, { 5738, 10, -4 }, { 4128, 10, -4 }, { 2859, 10, -4 }, { 526, 10, -4 }, { -1036, 10, -4 }, { -458, 10, -4 }, { 2662, 10, -4 }, { 795, 10, -3 }, { -742, 10, -4 }, { -225, 10, -3 }, { -6081, 10, -4 }, { 2914, 10, -4 }, { 2228, 10, -4 }, { -19066, 10, -4 }, { -19425, 10, -4 }, { 4881, 10, -4 }, { 5446, 10, -4 }, { -11531, 10, -4 }, { 8474, 10, -4 }, { 16386, 10, -4 }, { 16715, 10, -4 }, { 2377, 10, -4 }, { -297, 10, -4 }, { 15033, 10, -4 }, { 9882, 10, -4 }, { -7387, 10, -4 }, { 4895, 10, -4 }, { -1038, 10, -3 }, { -11995, 10, -4 }, { 219, 10, -3 }, { 8119, 10, -4 }, { 18675, 10, -4 }, { -2418, 10, -4 }, { -7177, 10, -4 }, { 8477, 10, -4 }, { -18832, 10, -4 }, { -27095, 10, -4 }, { -22855, 10, -4 }, { 6085, 10, -4 }, { 2627, 10, -4 }, { 14528, 10, -4 }, { -29837, 10, -4 }, { 5117, 10, -4 }, { -16207, 10, -4 }, { 11047, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0437BD1B00000001" }, { 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 { 656911, 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 { 61024, 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 { "10165383 225 17683814215617009349", "10670039 82 18189346826239140860", "10764073 3 17987536840101755161", "11045515 52 18116146852493571357", "11405975 8 18339079268474519952", "12107183 9 18057058908110944691", "12293681 4 18054225419538824212", "12403259 226 18410572885761383160", "12623949 98 18129398144434525007", "12633046 712 18191015704163608598", "12916754 54 18341617005482793787", "12988421 55 16768412846632327272", "13004483 165 18338508746736848867", "13383665 225 18187943801439994884", "1361 2 17690839386069104137", "13690498 29 18338815432918574910", "13944108 23 16169739266277298708", "140371 6 18045509870064445209", "14114206 34 15213588836382513220", "14347332 77 18408318861223554683", "14910302 57 18410008823326802159", "15361156 5 18263097620126319430", "15961568 22 17970347229436302868", "17492 89 18412824685812653162", "17844677 252 18411423877881205018", "1813 80 17896040017664607957", "18393751 57 17621583339401638048", "19311894 1 18124035620130097954", "19958102 18 18262227812545876695", "20286276 3 18412550885926455296", "20600515 1 17096928186153043647", "21307412 95 17625836963416098382", "21703447 108 18337942472177969706", "221357 26 18411702071402544654", "221490 88 18341614798344259584", "22393880 68 18335700477853793850", "22440779 20 17030561552684615850", "23557571 272 18187639262651758557", "23559900 14 18412820274559103659", "32027 91 17767124207918103750", "350125 39 18410859840994823257", "44062 13 18266181630136199166", "46194498 28 18342463660075965430", "497634 4 18202295696773207609", "5104073 3 18272931583848471954", "5252454 2 17534623711710258917", "5281201 14 18412266108309726564", "59755656 215 18339364201110906664", "59755656 520 18120091676818034989", "621550 34 18196927997018267592", "6287921 2 18261683670043871548", "70251023 43 18335144223696371867", "7399639 24 18125711525249432680", "9709674 26 18412260627562146224" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51989, 10, -2 }, { 1256, 10, -2 }, { 506, 10, -2 }, { 117, 10, -2 }, { 384, 10, -2 }, { 86, 10, -2 }, { -61, 10, -2 }, { -87, 10, -1 }, { -57, 10, -2 }, { -218, 10, -2 }, { -32, 10, -2 }, { 26, 10, -2 }, { 39, 10, -2 }, { 281, 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 { 1111794, 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 { 2869, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 140, 285, 119, 124, 260, 61, 220, 41, 304, 18, 185, 206, 179, 70, 248, 136, 214, 121, 72, 117, 85, 261, 297, 47, 129, 165, 301, 106, 149, 122, 31, 224, 25, 19, 196, 274, 258, 39, 98, 290, 201, 298, 162, 257, 246, 193, 197, 303, 241, 169, 65, 24, 175, 52, 263, 161, 256, 32, 288, 168, 87, 294, 138, 209, 227, 194, 33, 233, 281, 252, 9, 191, 178, 296, 284, 55, 101, 142, 212, 268, 300, 90, 148, 239, 231, 249, 147, 282, 265, 273, 238, 120, 158, 213, 103, 199, 270, 182, 116, 255, 94, 74, 269, 107, 73, 69, 3, 20, 279, 188, 295, 66, 232, 123, 210, 95, 291, 187, 76, 143, 262, 184, 102, 118, 278, 104, 205, 229, 112, 177, 77, 109, 49, 80, 276, 299, 99, 287, 266, 139, 217, 91, 216, 135, 157, 180, 245, 240, 34, 27, 207, 275, 133, 226, 30, 132, 130, 151, 166, 68, 211, 228, 43, 144, 242, 42, 280, 56, 46, 283, 230, 5, 160, 86, 88, 221, 243, 113, 155, 13, 40, 38, 96, 110, 78, 45, 293, 7, 108, 267, 63, 171, 10, 208, 172, 48, 198, 174, 247, 97, 21, 223, 218, 292, 89, 14, 225, 44, 190, 62, 111, 286, 235, 37, 219, 29, 57, 105, 164, 141, 153, 50, 189, 12, 202, 71, 64, 83, 259, 58, 156, 170, 277, 125, 183, 254, 253, 159, 60, 82, 271, 236, 17, 15, 192, 163, 51, 134, 92, 272, 146, 128, 222, 67, 23, 237, 75, 35, 195, 16, 93, 126, 181, 176, 251, 79, 8, 203, 114, 150, 115, 6, 84, 28, 145, 59, 53, 302, 131, 200, 173, 250, 152, 186, 234, 22, 54, 36, 81, 244, 2, 127, 100, 4, 204, 215, 289, 167, 154, 137, 11, 264, 26 } } } } }, 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 { "33", "1 -0.56", "10 0.27", "11 0.37", "12 0.28", "13 0.28", "14 0.17", "15 0.07", "16 -0.15", "17 -0.14", "18 0.37", "19 0.06", "2 -0.81", "20 -0.03", "21 -0.15", "22 0.16", "25 -0.15", "26 -0.15", "27 0.14", "3 -0.87", "39 0.4", "4 0.6", "40 0.15", "41 0.15", "43 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.58", "7 -0.71", "8 0.41", "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 { 72, 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 { "12", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 19 23 24 hydrophobe", "5 4 7 20 25 27 rings", "6 1 2 9 10 12 13 rings", "6 4 6 15 17 18 20 rings", "6 5 14 16 21 22 26 rings" } } }, count { heavy-atom 27, 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 11 } } }