PC-Compounds ::= { { id { id cid 46861543 }, 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 }, element { s, s, f, f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 23, 23, 25, 26, 26, 27, 28, 28, 28, 30, 30, 30 }, aid2 { 13, 14, 12, 16, 24, 29, 29, 29, 22, 30, 31, 48, 31, 11, 14, 12, 13, 32, 33, 23, 15, 18, 19, 20, 26, 20, 22, 28, 24, 34, 25, 35, 36, 24, 25, 29, 27, 37, 38, 39, 40, 27, 41, 42, 43, 44, 45, 31, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 10841, 10, -4 }, { 49128, 10, -4 }, { -30301, 10, -4 }, { -57825, 10, -4 }, { -5242, 10, -3 }, { -55718, 10, -4 }, { 12204, 10, -4 }, { -23297, 10, -4 }, { -6607, 10, -4 }, { 13993, 10, -4 }, { 26233, 10, -4 }, { 37727, 10, -4 }, { 26495, 10, -4 }, { 5137, 10, -4 }, { -8781, 10, -4 }, { 38025, 10, -4 }, { 27594, 10, -4 }, { -12936, 10, -4 }, { -18085, 10, -4 }, { 36252, 10, -4 }, { -357, 10, -2 }, { 20708, 10, -4 }, { 37697, 10, -4 }, { -26395, 10, -4 }, { -31544, 10, -4 }, { 31141, 10, -4 }, { 2248, 10, -3 }, { 25812, 10, -4 }, { -50102, 10, -4 }, { -1433, 10, -4 }, { -10321, 10, -4 }, { 34278, 10, -4 }, { 43468, 10, -4 }, { -587, 10, -3 }, { -15566, 10, -4 }, { 41602, 10, -4 }, { 43267, 10, -4 }, { 34257, 10, -4 }, { 44655, 10, -4 }, { -38645, 10, -4 }, { 32431, 10, -4 }, { 17255, 10, -4 }, { 28661, 10, -4 }, { 15372, 10, -4 }, { 31993, 10, -4 }, { -274, 10, -3 }, { -4366, 10, -4 }, { -2933, 10, -3 } }, y { { -32414, 10, -4 }, { -9917, 10, -4 }, { 5536, 10, -4 }, { -15994, 10, -4 }, { 474, 10, -3 }, { -8712, 10, -4 }, { 36147, 10, -4 }, { 41155, 10, -4 }, { 50738, 10, -4 }, { -19758, 10, -4 }, { -25087, 10, -4 }, { -22664, 10, -4 }, { -32272, 10, -4 }, { -22987, 10, -4 }, { -19203, 10, -4 }, { 3945, 10, -4 }, { 20501, 10, -4 }, { -8445, 10, -4 }, { -26308, 10, -4 }, { 9679, 10, -4 }, { -11897, 10, -4 }, { 25589, 10, -4 }, { -39216, 10, -4 }, { -4792, 10, -4 }, { -22653, 10, -4 }, { 9035, 10, -4 }, { 19856, 10, -4 }, { 26515, 10, -4 }, { -8029, 10, -4 }, { 33983, 10, -4 }, { 4293, 10, -3 }, { -19688, 10, -4 }, { -31886, 10, -4 }, { -2735, 10, -4 }, { -34931, 10, -4 }, { 5711, 10, -4 }, { -32234, 10, -4 }, { -47493, 10, -4 }, { -43434, 10, -4 }, { -28351, 10, -4 }, { 4789, 10, -4 }, { 23765, 10, -4 }, { 37088, 10, -4 }, { 25649, 10, -4 }, { 21532, 10, -4 }, { 36448, 10, -4 }, { 23598, 10, -4 }, { 46883, 10, -4 } }, z { { 14063, 10, -4 }, { -7315, 10, -4 }, { -15064, 10, -4 }, { 7798, 10, -4 }, { 4108, 10, -4 }, { -12581, 10, -4 }, { -756, 10, -4 }, { 308, 10, -4 }, { 12489, 10, -4 }, { -8257, 10, -4 }, { -471, 10, -3 }, { -13667, 10, -4 }, { 7059, 10, -4 }, { 905, 10, -4 }, { 645, 10, -4 }, { -5282, 10, -4 }, { 8889, 10, -4 }, { -72, 10, -2 }, { 8229, 10, -4 }, { 7311, 10, -4 }, { 12, 10, -3 }, { -2123, 10, -4 }, { 13718, 10, -4 }, { -7466, 10, -4 }, { 7967, 10, -4 }, { -16293, 10, -4 }, { -14714, 10, -4 }, { 22439, 10, -4 }, { -15, 10, -3 }, { -4329, 10, -4 }, { 3856, 10, -4 }, { -23629, 10, -4 }, { -15068, 10, -4 }, { -13175, 10, -4 }, { 14325, 10, -4 }, { 15912, 10, -4 }, { 20054, 10, -4 }, { 20012, 10, -4 }, { 6395, 10, -4 }, { 13899, 10, -4 }, { -26216, 10, -4 }, { -23401, 10, -4 }, { 22314, 10, -4 }, { 25629, 10, -4 }, { 29984, 10, -4 }, { -14915, 10, -4 }, { -2384, 10, -4 }, { 5506, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.05" }, value sval "02CB0CE700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 663793, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4066, 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 { "10190206 1 17903677204405444748", "10675989 125 18338805623118370248", "1100329 8 17617656562545140518", "12156800 1 16088362349441767842", "12788726 201 18266746770364627351", "12925494 130 18410295809722441681", "13122387 1 17257091467695650228", "13140716 1 18192708071601476486", "13402501 40 18335421317822056654", "14681490 219 18412267228847746316", "14866123 147 17399792705599347966", "15351339 4 18262505984624411457", "15475509 84 18118398441442889906", "15968369 153 17843097252602771653", "17093844 170 18339079406014174176", "19930381 70 18050570939108523163", "20764821 26 18119815698623899136", "20905425 154 18268995298008975102", "21133410 62 17539128347179674293", "21344244 78 18189596281849557570", "21860390 5 18271536393740021838", "22223350 30 17473240099678042290", "23559900 14 18186519908085898543", "3014063 31 18410858732967308996", "3298306 158 18263072374862175471", "338550 245 18191601764982712133", "4760202 170 18411972591183741093", "508706 21 17967803943192444215", "57527573 199 18124311868923289580", "653340 110 18268425725189908248" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59398, 10, -2 }, { 978, 10, -2 }, { 661, 10, -2 }, { 151, 10, -2 }, { 1112, 10, -2 }, { 628, 10, -2 }, { -2, 10, -1 }, { -494, 10, -2 }, { 115, 10, -2 }, { -168, 10, -2 }, { -274, 10, -2 }, { -102, 10, -2 }, { 23, 10, -2 }, { 6, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1255903, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3394, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.05" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 162, 39, 156, 85, 89, 149, 91, 17, 23, 141, 151, 153, 12, 30, 61, 127, 84, 87, 103, 79, 50, 13, 46, 104, 52, 77, 29, 148, 117, 83, 4, 48, 68, 102, 76, 147, 55, 160, 26, 49, 18, 36, 116, 31, 96, 113, 140, 56, 136, 44, 99, 106, 8, 130, 51, 118, 53, 121, 43, 159, 80, 47, 135, 100, 107, 38, 82, 133, 155, 101, 65, 86, 74, 128, 6, 24, 90, 41, 57, 95, 142, 14, 5, 105, 115, 157, 32, 129, 123, 120, 92, 66, 144, 152, 25, 112, 64, 125, 108, 45, 67, 15, 75, 21, 131, 33, 97, 124, 10, 81, 88, 110, 145, 70, 54, 58, 62, 60, 119, 7, 126, 69, 20, 122, 27, 94, 59, 42, 111, 35, 71, 98, 161, 132, 109, 93, 78, 154, 114, 63, 16, 146, 19, 3, 22, 158, 37, 143, 164, 2, 163, 34, 40, 72, 139, 150, 11, 73, 137, 9, 134, 138, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 -0.57", "11 0.05", "12 0.41", "13 -0.14", "14 0.33", "15 0.05", "16 0.1", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.33", "20 -0.15", "21 -0.14", "22 0.08", "23 0.18", "24 0.19", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "29 1.16", "3 -0.19", "30 0.34", "31 0.66", "34 0.15", "35 0.15", "36 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "48 0.5", "5 -0.34", "6 -0.34", "7 -0.36", "8 -0.65", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 10 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 8 9 31 anion", "5 1 10 11 13 14 rings", "6 15 18 19 21 24 25 rings", "6 16 17 20 22 26 27 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }