PC-Compounds ::= { { id { id cid 9825046 }, 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 }, element { f, o, o, o, o, o, n, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32 }, aid2 { 33, 13, 48, 17, 27, 13, 19, 24, 28, 19, 20, 47, 9, 10, 13, 34, 11, 35, 36, 14, 37, 38, 12, 15, 16, 39, 40, 41, 42, 18, 43, 17, 19, 18, 44, 21, 45, 46, 22, 23, 25, 49, 26, 50, 25, 26, 51, 52, 53, 54, 55, 29, 30, 31, 56, 32, 57, 33, 58, 33, 59 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 13, bottom 10, below 34, parity counterclockwise, 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 }, conformers { { x { { -57996, 10, -4 }, { 1389, 10, -3 }, { 34765, 10, -4 }, { 18034, 10, -4 }, { 11003, 10, -4 }, { -47993, 10, -4 }, { 12007, 10, -4 }, { 36876, 10, -4 }, { 43681, 10, -4 }, { 43775, 10, -4 }, { 41251, 10, -4 }, { 30229, 10, -4 }, { 22151, 10, -4 }, { 37595, 10, -4 }, { 50036, 10, -4 }, { 27991, 10, -4 }, { 36775, 10, -4 }, { 47798, 10, -4 }, { 16418, 10, -4 }, { 823, 10, -4 }, { -12144, 10, -4 }, { -16545, 10, -4 }, { -1979, 10, -3 }, { -36235, 10, -4 }, { -2859, 10, -3 }, { -31836, 10, -4 }, { 44252, 10, -4 }, { -50508, 10, -4 }, { -40512, 10, -4 }, { -63032, 10, -4 }, { -43041, 10, -4 }, { -65562, 10, -4 }, { -55567, 10, -4 }, { 37636, 10, -4 }, { 54537, 10, -4 }, { 40496, 10, -4 }, { 54393, 10, -4 }, { 43282, 10, -4 }, { 23392, 10, -4 }, { 37733, 10, -4 }, { 43273, 10, -4 }, { 27251, 10, -4 }, { 58642, 10, -4 }, { 55041, 10, -4 }, { 297, 10, -4 }, { 2851, 10, -4 }, { 17026, 10, -4 }, { 4444, 10, -4 }, { -10668, 10, -4 }, { -1653, 10, -3 }, { -31964, 10, -4 }, { -377, 10, -2 }, { 41106, 10, -4 }, { 44231, 10, -4 }, { 54249, 10, -4 }, { -30737, 10, -4 }, { -70852, 10, -4 }, { -35277, 10, -4 }, { -75312, 10, -4 } }, y { { 24916, 10, -4 }, { 29674, 10, -4 }, { -29747, 10, -4 }, { 29296, 10, -4 }, { -30233, 10, -4 }, { -3465, 10, -4 }, { -23806, 10, -4 }, { 2931, 10, -3 }, { 16756, 10, -4 }, { 42017, 10, -4 }, { 4345, 10, -4 }, { -3773, 10, -4 }, { 29346, 10, -4 }, { 54797, 10, -4 }, { 998, 10, -4 }, { -15235, 10, -4 }, { -18582, 10, -4 }, { -10465, 10, -4 }, { -23567, 10, -4 }, { -31752, 10, -4 }, { -24237, 10, -4 }, { -16605, 10, -4 }, { -24889, 10, -4 }, { -10273, 10, -4 }, { -9622, 10, -4 }, { -17907, 10, -4 }, { -3238, 10, -3 }, { 3672, 10, -4 }, { 11627, 10, -4 }, { 2892, 10, -4 }, { 18802, 10, -4 }, { 10068, 10, -4 }, { 18023, 10, -4 }, { 2927, 10, -3 }, { 18327, 10, -4 }, { 14922, 10, -4 }, { 41808, 10, -4 }, { 42317, 10, -4 }, { -757, 10, -4 }, { 54795, 10, -4 }, { 63498, 10, -4 }, { 56059, 10, -4 }, { 7263, 10, -4 }, { -12416, 10, -4 }, { -41, 10, -1 }, { -34683, 10, -4 }, { -18621, 10, -4 }, { 29781, 10, -4 }, { -16002, 10, -4 }, { -30863, 10, -4 }, { -3685, 10, -4 }, { -18791, 10, -4 }, { -4161, 10, -3 }, { -24508, 10, -4 }, { -34231, 10, -4 }, { 12588, 10, -4 }, { -3295, 10, -4 }, { 25033, 10, -4 }, { 9463, 10, -4 } }, z { { -32289, 10, -4 }, { -2907, 10, -4 }, { -21326, 10, -4 }, { 19393, 10, -4 }, { -9497, 10, -4 }, { 13914, 10, -4 }, { 12761, 10, -4 }, { 3964, 10, -4 }, { 9731, 10, -4 }, { 9264, 10, -4 }, { 1476, 10, -4 }, { 4158, 10, -4 }, { 7859, 10, -4 }, { 3729, 10, -4 }, { -8829, 10, -4 }, { -3467, 10, -4 }, { -13772, 10, -4 }, { -16454, 10, -4 }, { -513, 10, -4 }, { 17305, 10, -4 }, { 16399, 10, -4 }, { 27213, 10, -4 }, { 475, 10, -3 }, { 1473, 10, -3 }, { 26378, 10, -4 }, { 3916, 10, -4 }, { -31641, 10, -4 }, { 2317, 10, -4 }, { -3286, 10, -4 }, { -3773, 10, -4 }, { -14976, 10, -4 }, { -15464, 10, -4 }, { -21064, 10, -4 }, { -6989, 10, -4 }, { 10304, 10, -4 }, { 20078, 10, -4 }, { 6527, 10, -4 }, { 2022, 10, -3 }, { 12047, 10, -4 }, { -7216, 10, -4 }, { 718, 10, -3 }, { 7062, 10, -4 }, { -11022, 10, -4 }, { -24286, 10, -4 }, { 1144, 10, -3 }, { 2767, 10, -3 }, { 19892, 10, -4 }, { -265, 10, -4 }, { 36335, 10, -4 }, { -3719, 10, -4 }, { 3483, 10, -3 }, { -5192, 10, -4 }, { -36622, 10, -4 }, { -39259, 10, -4 }, { -27565, 10, -4 }, { 1366, 10, -4 }, { 543, 10, -4 }, { -19316, 10, -4 }, { -20209, 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 "0095EB160000000E" }, { 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 { 9909, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5589, 10, -2 } }, { 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 18046041793464849453", "10838868 217 18126549345026824848", "11135926 11 18057622047317720656", "11479125 193 18128525145239842405", "12422481 6 18048026661330028896", "133061 13 18117831325075844073", "13402501 40 18333449845933460129", "13751561 76 18339069412089065098", "14040222 75 18261943056209111048", "14347329 18 17313686865866930358", "14739800 52 17676753294093551771", "15082195 135 18059856207246974927", "15530120 55 17703210902480407805", "15629462 23 17476931151664911846", "16067689 134 17693097358421791425", "16067689 391 17549848597939559166", "16067690 210 16515696579724325757", "161222 619 18264762328144588268", "16992828 155 16969704975551427604", "18470217 77 17679874983630220067", "19053607 189 16951125046139292389", "21033648 144 17979364375834826914", "21033648 29 18113624529052356346", "21388113 180 18335697307972945705", "21968339 14 18338513015554968098", "2838139 119 18188195538585029443", "3298306 158 18187637003847146737", "3459 39 17095511886485867567", "3525247 154 18334584495074515476", "376196 1 18124598836988988578", "3882209 13 17906164062993654970", "4015057 19 18202008711348051635", "4066623 53 18196651783735119074", "437795 96 18262514926408977745", "4403749 210 17622433266396288408", "46194498 28 18270689786718810403", "508706 21 18041845137626843211", "54131252 526 15040725095490715201", "550186 83 15719392789404027829", "6086070 43 18410856534350865346" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63752, 10, -2 }, { 1528, 10, -2 }, { 589, 10, -2 }, { 274, 10, -2 }, { 1613, 10, -2 }, { 514, 10, -2 }, { 94, 10, -2 }, { 926, 10, -2 }, { 867, 10, -2 }, { -853, 10, -2 }, { 2, 10, -2 }, { 16, 10, -1 }, { -124, 10, -2 }, { 784, 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 { 1363483, 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 { 3549, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 14, 127, 134, 112, 173, 66, 181, 51, 111, 4, 184, 87, 119, 46, 219, 35, 204, 157, 209, 197, 216, 64, 163, 187, 85, 188, 55, 152, 15, 164, 168, 211, 172, 133, 146, 170, 208, 120, 100, 75, 84, 71, 90, 222, 91, 138, 128, 205, 202, 159, 93, 143, 169, 95, 68, 29, 24, 235, 101, 54, 140, 142, 233, 2, 223, 110, 96, 6, 165, 232, 61, 179, 74, 123, 198, 7, 98, 10, 192, 44, 80, 73, 33, 81, 8, 97, 89, 175, 23, 63, 225, 102, 135, 125, 11, 180, 129, 83, 145, 38, 105, 234, 224, 43, 191, 25, 42, 226, 194, 182, 48, 190, 126, 212, 32, 49, 19, 116, 132, 174, 147, 220, 40, 217, 92, 158, 26, 67, 177, 137, 36, 183, 167, 57, 62, 41, 230, 193, 130, 70, 28, 161, 9, 214, 144, 115, 153, 148, 31, 213, 186, 149, 65, 201, 231, 156, 189, 207, 178, 20, 154, 5, 99, 45, 210, 34, 12, 162, 47, 228, 72, 166, 1, 13, 114, 160, 215, 37, 16, 50, 79, 86, 103, 113, 124, 200, 121, 22, 30, 88, 104, 196, 155, 171, 27, 77, 122, 218, 229, 136, 221, 107, 141, 60, 69, 39, 21, 176, 150, 58, 131, 151, 206, 18, 76, 3, 53, 117, 139, 227, 185, 78, 82, 52, 195, 199, 94, 203, 59, 106, 118, 56, 109, 17, 108 } } } } }, 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 { "44", "1 -0.19", "11 -0.14", "12 -0.15", "13 0.66", "15 -0.15", "16 0.09", "17 0.08", "18 -0.15", "19 0.54", "2 -0.65", "20 0.44", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.28", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.19", "39 0.15", "4 -0.57", "43 0.15", "44 0.15", "47 0.37", "48 0.5", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.17", "7 -0.73", "8 0.06", "9 0.14" } }, { 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 { 11, 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 { "11", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "3 2 4 13 anion", "6 11 12 15 16 17 18 rings", "6 21 22 23 24 25 26 rings", "6 28 29 30 31 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }