PC-Compound ::= { id { id cid 3581069 }, 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 }, element { cl, cl, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 22, 22, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 25, 26, 13, 14, 21, 23, 21, 9, 13, 14, 22, 28, 10, 32, 33, 15, 34, 35, 12, 13, 16, 14, 17, 20, 36, 37, 18, 38, 19, 39, 19, 21, 40, 41, 42, 43, 23, 24, 25, 26, 27, 29, 29, 30, 44, 30, 31, 45, 46, 47, 48, 49 }, order { single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, double, 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, 49 }, conformers { { x { { 23295, 10, -4 }, { 72729, 10, -4 }, { -35011, 10, -4 }, { -52754, 10, -4 }, { 15058, 10, -4 }, { 18368, 10, -4 }, { -47841, 10, -4 }, { 31529, 10, -4 }, { -61175, 10, -4 }, { -65649, 10, -4 }, { -2536, 10, -3 }, { -30674, 10, -4 }, { -36405, 10, -4 }, { -45192, 10, -4 }, { -7983, 10, -3 }, { -11799, 10, -4 }, { -22707, 10, -4 }, { -353, 10, -3 }, { -8932, 10, -4 }, { -8424, 10, -3 }, { 10858, 10, -4 }, { 36805, 10, -4 }, { 28816, 10, -4 }, { 50667, 10, -4 }, { 33673, 10, -4 }, { 55831, 10, -4 }, { 58991, 10, -4 }, { 39908, 10, -4 }, { 47335, 10, -4 }, { 53584, 10, -4 }, { 33652, 10, -4 }, { -61303, 10, -4 }, { -68101, 10, -4 }, { -58634, 10, -4 }, { -65156, 10, -4 }, { -86839, 10, -4 }, { -80263, 10, -4 }, { -7938, 10, -4 }, { -26855, 10, -4 }, { -2406, 10, -4 }, { -77589, 10, -4 }, { -94382, 10, -4 }, { -84235, 10, -4 }, { 69755, 10, -4 }, { 51335, 10, -4 }, { 59966, 10, -4 }, { 22796, 10, -4 }, { 37634, 10, -4 }, { 35627, 10, -4 } }, y { { 33707, 10, -4 }, { 143, 10, -2 }, { 15525, 10, -4 }, { -7314, 10, -4 }, { 5133, 10, -4 }, { 5668, 10, -4 }, { 4747, 10, -4 }, { -16563, 10, -4 }, { 6595, 10, -4 }, { -5154, 10, -4 }, { 5509, 10, -4 }, { -1326, 10, -4 }, { 9422, 10, -4 }, { -1879, 10, -4 }, { -3368, 10, -4 }, { 7673, 10, -4 }, { -6355, 10, -4 }, { 2674, 10, -4 }, { -4272, 10, -4 }, { -15487, 10, -4 }, { 4646, 10, -4 }, { -4206, 10, -4 }, { 7013, 10, -4 }, { -2126, 10, -4 }, { 19941, 10, -4 }, { 10914, 10, -4 }, { -13379, 10, -4 }, { -2716, 10, -3 }, { 21916, 10, -4 }, { -26125, 10, -4 }, { -40671, 10, -4 }, { 15807, 10, -4 }, { 7827, 10, -4 }, { -6449, 10, -4 }, { -14392, 10, -4 }, { -1827, 10, -4 }, { 5567, 10, -4 }, { 13149, 10, -4 }, { -11706, 10, -4 }, { -8155, 10, -4 }, { -17149, 10, -4 }, { -13999, 10, -4 }, { -24524, 10, -4 }, { -12577, 10, -4 }, { 32012, 10, -4 }, { -34877, 10, -4 }, { -39898, 10, -4 }, { -46084, 10, -4 }, { -46462, 10, -4 } }, z { { 3326, 10, -4 }, { 8409, 10, -4 }, { 15605, 10, -4 }, { -2059, 10, -3 }, { 1773, 10, -4 }, { -213, 10, -2 }, { -954, 10, -4 }, { 3129, 10, -4 }, { 4418, 10, -4 }, { 13052, 10, -4 }, { -3583, 10, -4 }, { -14421, 10, -4 }, { 517, 10, -3 }, { -12754, 10, -4 }, { 18521, 10, -4 }, { -2252, 10, -4 }, { -24501, 10, -4 }, { -12352, 10, -4 }, { -23369, 10, -4 }, { 26581, 10, -4 }, { -11501, 10, -4 }, { 3991, 10, -4 }, { 3349, 10, -4 }, { 5584, 10, -4 }, { 4177, 10, -4 }, { 6449, 10, -4 }, { 6263, 10, -4 }, { 3828, 10, -4 }, { 5745, 10, -4 }, { 5377, 10, -4 }, { 2831, 10, -4 }, { 10354, 10, -4 }, { -3987, 10, -4 }, { 21391, 10, -4 }, { 7146, 10, -4 }, { 10235, 10, -4 }, { 24855, 10, -4 }, { 6274, 10, -4 }, { -32961, 10, -4 }, { -31158, 10, -4 }, { 35115, 10, -4 }, { 30416, 10, -4 }, { 20404, 10, -4 }, { 7482, 10, -4 }, { 6415, 10, -4 }, { 5894, 10, -4 }, { 1615, 10, -4 }, { -581, 10, -3 }, { 11907, 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 "0036A48D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 838755, 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 { 45797, 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 { "10 15 17775574143850036105", "10190108 129 18412545406218553456", "10316853 100 17749117681239364771", "10669705 251 17604445088756769571", "10981352 41 17313673754027958563", "11135609 12 17676494998681057035", "12107183 9 17696753268335989608", "12236239 1 17917421043200065788", "12596602 18 18272362079337281511", "12788726 201 17203610371964664250", "13533116 47 18410573976566836827", "13726171 33 16629398249720756224", "13782708 43 17458900440341716122", "13785724 45 17627234455664390374", "14294032 229 16271926017795081661", "14341114 176 18341891879237383404", "14849402 71 18200016474501309752", "15238133 3 16415755336440666642", "15250474 111 17987775502121909822", "15475509 35 18260274014316159131", "15510800 12 16878524409632901883", "1577012 14 17632572764382973853", "18681886 176 16414905478952242872", "20511986 3 17774419651866226144", "21033648 29 17751333214481103788", "21065198 48 18130777954365080556", "21315759 148 17968372360190885261", "21421861 104 18131064893030834838", "21424621 283 14189586204705290019", "21623969 137 18186514389611319410", "21781055 127 15841006502493746138", "21814621 53 18260263011316770161", "22033318 11 17915201043303583953", "2303208 19 17603862278293509847", "23522609 53 17702674396461435057", "3178227 256 18336260228694864048", "34797466 226 16515411763563472916", "3633792 109 18266434582762189959", "3680242 22 17988925578510001785", "397830 11 18040999583436790709", "437795 51 18334579027991960350", "46194498 28 17531242851616234964", "5104073 3 18270411490692729537", "5385378 56 16128385826464757367", "5758199 1 18270950359123367624", "6700243 42 15576119750005765023", "86090 222 17604159124811117283", "9831232 110 17458348507623246731" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60827, 10, -2 }, { 2082, 10, -2 }, { 292, 10, -2 }, { 203, 10, -2 }, { 257, 10, -1 }, { 175, 10, -2 }, { -68, 10, -2 }, { 459, 10, -2 }, { 1477, 10, -2 }, { -624, 10, -2 }, { 99, 10, -2 }, { 447, 10, -2 }, { 44, 10, -2 }, { 92, 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 { 132682, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3339, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 264, 171, 240, 163, 196, 271, 248, 61, 82, 151, 37, 166, 187, 298, 195, 314, 310, 300, 227, 247, 205, 206, 190, 211, 250, 149, 101, 299, 49, 281, 120, 47, 161, 214, 4, 294, 150, 11, 255, 269, 245, 268, 263, 242, 48, 229, 256, 128, 265, 207, 235, 142, 179, 296, 295, 184, 198, 217, 244, 173, 185, 209, 92, 167, 287, 94, 219, 275, 237, 7, 86, 301, 303, 116, 274, 109, 182, 232, 147, 249, 172, 234, 262, 176, 280, 106, 276, 259, 33, 251, 201, 1, 246, 313, 114, 155, 231, 117, 260, 110, 200, 93, 290, 95, 273, 115, 282, 291, 145, 233, 148, 228, 315, 159, 208, 297, 124, 103, 162, 223, 194, 24, 169, 153, 284, 3, 293, 88, 193, 122, 191, 312, 241, 289, 121, 188, 302, 126, 304, 26, 218, 213, 306, 197, 305, 87, 20, 143, 138, 239, 80, 136, 85, 72, 221, 123, 254, 279, 165, 83, 170, 266, 35, 129, 311, 108, 202, 34, 130, 127, 132, 158, 137, 69, 186, 157, 9, 156, 212, 43, 64, 119, 226, 278, 216, 52, 220, 258, 133, 90, 180, 125, 111, 175, 70, 183, 5, 84, 58, 292, 154, 131, 96, 97, 192, 270, 277, 13, 168, 215, 40, 89, 54, 308, 140, 203, 28, 38, 181, 98, 204, 141, 285, 261, 32, 63, 243, 42, 199, 16, 253, 25, 105, 288, 286, 8, 17, 189, 160, 60, 283, 81, 257, 21, 59, 210, 45, 307, 272, 10, 73, 31, 177, 99, 41, 238, 102, 68, 113, 100, 27, 118, 6, 152, 36, 230, 55, 112, 225, 75, 222, 39, 146, 71, 139, 144, 44, 174, 236, 29, 14, 30, 309, 22, 178, 252, 224, 65, 56, 12, 104, 46, 67, 51, 76, 62, 77, 164, 23, 134, 267, 50, 135, 57, 91, 74, 66, 78, 15, 18, 79, 107, 53, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.18", "11 0.09", "12 0.09", "13 0.54", "14 0.54", "16 -0.15", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.18", "21 0.63", "22 0.31", "23 0.08", "25 0.18", "26 0.18", "27 -0.15", "28 0.17", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.14", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.23", "6 -0.57", "7 -0.42", "8 -0.62", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 8 acceptor", "5 7 11 12 13 14 rings", "6 11 12 16 17 18 19 rings", "6 22 23 24 25 26 29 rings", "6 8 22 24 27 28 30 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 } }