PC-Compounds ::= { { id { id cid 3822 }, 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 }, element { f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29 }, aid2 { 27, 14, 17, 18, 11, 12, 13, 15, 17, 18, 18, 22, 45, 9, 10, 14, 30, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 15, 39, 40, 16, 41, 42, 19, 20, 21, 23, 43, 24, 44, 22, 25, 26, 27, 46, 27, 47, 28, 48, 29, 49, 29, 50, 51 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, double, 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, 50, 51 }, conformers { { x { { -82678, 10, -4 }, { -35326, 10, -4 }, { 37794, 10, -4 }, { 26852, 10, -4 }, { -4291, 10, -4 }, { 31608, 10, -4 }, { 46695, 10, -4 }, { -32712, 10, -4 }, { -27541, 10, -4 }, { -21529, 10, -4 }, { -14547, 10, -4 }, { -8872, 10, -4 }, { 8216, 10, -4 }, { -39331, 10, -4 }, { 19149, 10, -4 }, { -50901, 10, -4 }, { 4031, 10, -3 }, { 34524, 10, -4 }, { -59059, 10, -4 }, { -53014, 10, -4 }, { 53078, 10, -4 }, { 55885, 10, -4 }, { -69889, 10, -4 }, { -63844, 10, -4 }, { 62314, 10, -4 }, { 67919, 10, -4 }, { -72283, 10, -4 }, { 74335, 10, -4 }, { 77135, 10, -4 }, { -4017, 10, -3 }, { -34872, 10, -4 }, { -25576, 10, -4 }, { -18978, 10, -4 }, { -24838, 10, -4 }, { -10985, 10, -4 }, { -16583, 10, -4 }, { -10487, 10, -4 }, { -1621, 10, -4 }, { 6891, 10, -4 }, { 11386, 10, -4 }, { 20469, 10, -4 }, { 16812, 10, -4 }, { -57642, 10, -4 }, { -46492, 10, -4 }, { 491, 10, -2 }, { -76486, 10, -4 }, { -65702, 10, -4 }, { 60348, 10, -4 }, { 70218, 10, -4 }, { 81526, 10, -4 }, { 86499, 10, -4 } }, y { { -2358, 10, -3 }, { 7806, 10, -4 }, { 9137, 10, -4 }, { 1565, 10, -4 }, { 10271, 10, -4 }, { 5849, 10, -4 }, { -5883, 10, -4 }, { 16854, 10, -4 }, { 8643, 10, -4 }, { 25014, 10, -4 }, { 117, 10, -3 }, { 16763, 10, -4 }, { 3055, 10, -4 }, { 808, 10, -3 }, { 12704, 10, -4 }, { -369, 10, -4 }, { 4697, 10, -4 }, { 592, 10, -4 }, { 4069, 10, -4 }, { -12309, 10, -4 }, { -2338, 10, -4 }, { -7421, 10, -4 }, { -3841, 10, -4 }, { -2022, 10, -3 }, { -3919, 10, -4 }, { -14113, 10, -4 }, { -15985, 10, -4 }, { -10601, 10, -4 }, { -15689, 10, -4 }, { 24101, 10, -4 }, { 1452, 10, -4 }, { 15539, 10, -4 }, { 33322, 10, -4 }, { 29638, 10, -4 }, { -3465, 10, -4 }, { -6958, 10, -4 }, { 94, 10, -2 }, { 24027, 10, -4 }, { -485, 10, -3 }, { -1914, 10, -4 }, { 20559, 10, -4 }, { 17702, 10, -4 }, { 1352, 10, -3 }, { -15746, 10, -4 }, { -9751, 10, -4 }, { -534, 10, -4 }, { -29682, 10, -4 }, { -4, 10, -3 }, { -18126, 10, -4 }, { -11841, 10, -4 }, { -20885, 10, -4 } }, z { { 7787, 10, -4 }, { -1919, 10, -3 }, { 19558, 10, -4 }, { -25256, 10, -4 }, { 6053, 10, -4 }, { -2754, 10, -4 }, { -1698, 10, -3 }, { 265, 10, -3 }, { 14456, 10, -4 }, { -382, 10, -3 }, { 11308, 10, -4 }, { -6294, 10, -4 }, { 3694, 10, -4 }, { -7576, 10, -4 }, { -652, 10, -4 }, { -3474, 10, -4 }, { 8382, 10, -4 }, { -15639, 10, -4 }, { 6694, 10, -4 }, { -10006, 10, -4 }, { 6089, 10, -4 }, { -6556, 10, -4 }, { 10532, 10, -4 }, { -6171, 10, -4 }, { 16474, 10, -4 }, { -8929, 10, -4 }, { 4099, 10, -4 }, { 141, 10, -2 }, { 1421, 10, -4 }, { 6116, 10, -4 }, { 18226, 10, -4 }, { 22783, 10, -4 }, { 2907, 10, -4 }, { -13201, 10, -4 }, { 20591, 10, -4 }, { 4212, 10, -4 }, { -14258, 10, -4 }, { -10044, 10, -4 }, { -3815, 10, -4 }, { 12955, 10, -4 }, { 6891, 10, -4 }, { -1008, 10, -3 }, { 11805, 10, -4 }, { -17977, 10, -4 }, { -26063, 10, -4 }, { 185, 10, -2 }, { -11167, 10, -4 }, { 2643, 10, -3 }, { -18765, 10, -4 }, { 22147, 10, -4 }, { -394, 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 "00000EEE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 668189, 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 { 45698, 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 14979959176863131633", "10029044 110 10663283090181190035", "10066227 112 11602543113176767230", "10670039 82 15285351795647831837", "11135926 11 18336542730089695311", "11297750 10 13180815054850391768", "11386260 185 15213024890033823470", "11991303 11 15936979647125860235", "12166972 35 17749109997743208740", "12616971 3 15338826582488786408", "13668630 136 18261109664516880762", "13685833 64 18273213084653033968", "13782708 43 18342172250417905824", "14068700 675 18113902654165969293", "14251764 18 13183016324684186061", "14294032 229 17606676925494215861", "14556957 393 16298677083446712437", "14849402 71 15984241046665573816", "14931854 50 14056716837867713188", "15064986 266 14634864220793934885", "15183329 4 15285355102661976588", "15352257 5 18343302561024578739", "15419008 91 18270097063936451720", "15461852 350 18260831475875746020", "15510800 12 18339936973032853707", "1577012 14 15936402304325390469", "16110190 28 15769771377455228045", "16992779 147 16270217479551409776", "16994733 274 10519402136182341598", "190975 80 17060330859691093543", "19377110 9 14692573208657017362", "20105231 36 15841559566007628476", "2026 5 17970063349700153218", "21150785 3 15357699681987624992", "21424621 283 9511467727570475861", "21623969 137 16702304546396841932", "21781051 124 17968106364545913499", "221357 26 14779265302729520078", "23522609 53 18045816487611960661", "23559900 14 16371299920824574372", "23576562 1 13696169434410644394", "3004659 81 16732700558284774352", "3178227 256 16702296859228353626", "3383291 50 18341895220944258787", "397830 11 17917985105123119489", "4340502 62 16272206380242926236", "474113 269 12540959770247665056", "504579 68 15502376729169172499", "5104073 3 14620212204816941602", "5718773 13 18335420166385660210", "58083652 198 16701725117113361937", "59682541 52 14345785046322502488", "6009941 240 17845939524931651313", "6328613 192 9799400148629200386", "999808 66 18201718462017113463" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55698, 10, -2 }, { 2485, 10, -2 }, { 192, 10, -2 }, { 171, 10, -2 }, { 72, 10, -2 }, { 14, 10, -2 }, { 35, 10, -2 }, { 1806, 10, -2 }, { -527, 10, -2 }, { -267, 10, -2 }, { 9, 10, -2 }, { 146, 10, -2 }, { -1, 10, -2 }, { 64, 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 { 1212597, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3015, 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 { 1, 121, 232, 83, 241, 266, 123, 132, 150, 279, 114, 44, 165, 173, 103, 238, 221, 82, 274, 237, 9, 46, 267, 196, 254, 294, 125, 216, 97, 162, 183, 217, 142, 20, 239, 288, 61, 181, 155, 128, 280, 175, 293, 289, 29, 4, 43, 151, 105, 193, 8, 240, 145, 27, 5, 242, 99, 96, 187, 185, 51, 203, 270, 167, 256, 226, 176, 261, 262, 102, 186, 104, 159, 129, 101, 260, 28, 26, 210, 282, 250, 33, 15, 276, 36, 154, 117, 54, 134, 164, 269, 253, 268, 191, 137, 23, 147, 119, 214, 110, 213, 21, 230, 53, 206, 258, 108, 130, 182, 224, 88, 192, 139, 49, 225, 287, 169, 67, 156, 13, 275, 220, 229, 292, 70, 86, 201, 197, 222, 127, 6, 209, 35, 153, 116, 93, 291, 235, 199, 223, 277, 90, 144, 215, 71, 25, 135, 189, 219, 40, 271, 245, 87, 30, 248, 272, 75, 120, 100, 16, 273, 278, 208, 259, 281, 263, 195, 34, 12, 283, 74, 244, 80, 290, 252, 94, 178, 190, 7, 55, 47, 171, 204, 200, 194, 212, 84, 234, 11, 231, 218, 98, 112, 141, 106, 78, 92, 58, 126, 168, 170, 233, 69, 14, 255, 143, 136, 264, 236, 89, 64, 72, 41, 85, 202, 38, 39, 91, 95, 228, 243, 118, 124, 157, 37, 60, 286, 122, 18, 246, 113, 285, 177, 265, 111, 160, 77, 198, 227, 257, 284, 184, 249, 131, 174, 158, 133, 50, 31, 251, 148, 48, 79, 172, 62, 188, 22, 166, 180, 42, 107, 45, 32, 205, 247, 24, 3, 56, 161, 146, 149, 63, 179, 211, 138, 19, 76, 68, 10, 17, 57, 65, 59, 73, 152, 2, 115, 81, 66, 163, 207, 109, 140, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.19", "11 0.27", "12 0.27", "13 0.27", "14 0.42", "15 0.3", "16 0.09", "17 0.54", "18 0.69", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.57", "4 -0.57", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "6 -0.42", "7 -0.55", "8 0.06" } }, { 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 { 62, 10, -1 } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "6 16 19 20 23 24 27 rings", "6 21 22 25 26 28 29 rings", "6 5 8 9 10 11 12 rings", "6 6 7 17 18 21 22 rings" } } }, count { heavy-atom 29, 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 6 } } }