PC-Compounds ::= { { id { id cid 4196030 }, 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 }, element { n, 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, 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, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 5, 6, 11, 6, 14, 8, 14, 18, 19, 7, 29, 30, 9, 15, 16, 9, 10, 31, 13, 18, 32, 33, 34, 13, 17, 19, 35, 22, 20, 36, 21, 37, 24, 25, 38, 39, 23, 40, 23, 41, 42, 43, 44, 45, 26, 46, 27, 47, 28, 48, 28, 49, 50 }, order { single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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, 50 }, conformers { { x { { 25824, 10, -4 }, { 25609, 10, -4 }, { 4653, 10, -4 }, { -36503, 10, -4 }, { 40261, 10, -4 }, { 18699, 10, -4 }, { 46399, 10, -4 }, { -1605, 10, -4 }, { 4952, 10, -4 }, { -15993, 10, -4 }, { 18723, 10, -4 }, { -37033, 10, -4 }, { -23199, 10, -4 }, { 18068, 10, -4 }, { 49221, 10, -4 }, { 49166, 10, -4 }, { -44814, 10, -4 }, { -23054, 10, -4 }, { -43167, 10, -4 }, { 54913, 10, -4 }, { 54857, 10, -4 }, { 25351, 10, -4 }, { 5773, 10, -3 }, { -47537, 10, -4 }, { -4959, 10, -3 }, { -55036, 10, -4 }, { -57087, 10, -4 }, { -5981, 10, -3 }, { 43758, 10, -4 }, { 44024, 10, -4 }, { -561, 10, -4 }, { 25633, 10, -4 }, { 13222, 10, -4 }, { 11889, 10, -4 }, { -18249, 10, -4 }, { 47085, 10, -4 }, { 47242, 10, -4 }, { -18167, 10, -4 }, { -53945, 10, -4 }, { 57156, 10, -4 }, { 57103, 10, -4 }, { 33875, 10, -4 }, { 18828, 10, -4 }, { 29028, 10, -4 }, { 62174, 10, -4 }, { -43889, 10, -4 }, { -47557, 10, -4 }, { -57156, 10, -4 }, { -60806, 10, -4 }, { -65648, 10, -4 } }, y { { -3331, 10, -4 }, { 17035, 10, -4 }, { 26353, 10, -4 }, { 28591, 10, -4 }, { -285, 10, -3 }, { 6868, 10, -4 }, { -97, 10, -2 }, { 15898, 10, -4 }, { 5766, 10, -4 }, { 15945, 10, -4 }, { -14372, 10, -4 }, { 4447, 10, -4 }, { 4058, 10, -4 }, { 26293, 10, -4 }, { -23285, 10, -4 }, { -2361, 10, -4 }, { -7744, 10, -4 }, { 27838, 10, -4 }, { 16833, 10, -4 }, { -29641, 10, -4 }, { -8718, 10, -4 }, { 37689, 10, -4 }, { -22359, 10, -4 }, { -13848, 10, -4 }, { -13397, 10, -4 }, { -25603, 10, -4 }, { -25152, 10, -4 }, { -31254, 10, -4 }, { -7724, 10, -4 }, { 7429, 10, -4 }, { -2252, 10, -4 }, { -21355, 10, -4 }, { -20209, 10, -4 }, { -10925, 10, -4 }, { -5621, 10, -4 }, { -29065, 10, -4 }, { 8301, 10, -4 }, { 37532, 10, -4 }, { 1781, 10, -3 }, { -4026, 10, -3 }, { -3038, 10, -4 }, { 34013, 10, -4 }, { 43334, 10, -4 }, { 44464, 10, -4 }, { -27304, 10, -4 }, { -9577, 10, -4 }, { -8771, 10, -4 }, { -30356, 10, -4 }, { -29555, 10, -4 }, { -40406, 10, -4 } }, z { { 15454, 10, -4 }, { 3129, 10, -4 }, { -427, 10, -3 }, { -1692, 10, -4 }, { 16215, 10, -4 }, { 8688, 10, -4 }, { 4319, 10, -4 }, { 1517, 10, -4 }, { 8195, 10, -4 }, { 289, 10, -4 }, { 2153, 10, -3 }, { -1283, 10, -4 }, { -1, 10, -2 }, { -31, 10, -2 }, { 4937, 10, -4 }, { -7144, 10, -4 }, { -1714, 10, -4 }, { -534, 10, -4 }, { -2037, 10, -4 }, { -6098, 10, -4 }, { -18178, 10, -4 }, { -9378, 10, -4 }, { -17655, 10, -4 }, { -13959, 10, -4 }, { 1011, 10, -3 }, { -14377, 10, -4 }, { 969, 10, -3 }, { -2554, 10, -4 }, { 25419, 10, -4 }, { 17097, 10, -4 }, { 129, 10, -2 }, { 26396, 10, -4 }, { 14062, 10, -4 }, { 29372, 10, -4 }, { 239, 10, -4 }, { 13882, 10, -4 }, { -7692, 10, -4 }, { -197, 10, -4 }, { -2972, 10, -4 }, { -569, 10, -3 }, { -27158, 10, -4 }, { -15175, 10, -4 }, { -16114, 10, -4 }, { -1614, 10, -4 }, { -26242, 10, -4 }, { -23271, 10, -4 }, { 1974, 10, -3 }, { -23909, 10, -4 }, { 18896, 10, -4 }, { -2881, 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 "004006BE00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1023975, 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 { 35659, 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 { "10042902 136 18410575059099179180", "10169797 241 18187932849578643794", "10319926 262 15697737968647084579", "10462674 125 14326319507038772062", "10981352 41 17774717671125858223", "11135609 12 18272099279400333967", "11135609 201 10737287927246767685", "11227688 84 17969516908809343946", "11315621 136 18334011734945420477", "11315621 246 18262239893766588884", "11545043 162 17917705769139848721", "117089 54 18341059578852988887", "11796584 16 18128537051210355798", "11991303 11 17898563186550645885", "12422481 6 17346883355614079823", "12623949 98 18060701706498549726", "12633257 1 14620501333736869852", "13009979 54 18271814505652169281", "13383661 66 18201732763763246635", "13690498 29 18187088308732055285", "13692114 37 17906725162048189168", "13757389 114 18048604724577331229", "13782708 43 17703784816857587567", "13947930 73 17345188892791171494", "14251740 57 18343016739688027640", "14251764 30 18341614785211977286", "14251764 75 8502385450990595671", "14347332 77 18411421726255466685", "14950920 106 15841546427317787715", "14951699 99 9799104367802541034", "15001296 14 18116986896219782699", "15361156 5 18260562108259056777", "15537594 2 18042406837612763521", "15705408 1 18040723592801522196", "16067689 391 17972610891966030130", "16989378 47 18335709372562006390", "17492 89 18411416241402998341", "17909252 39 18339086011510079296", "19246450 95 13037795998336331654", "19301679 30 18270129036774860715", "193927 3 18411697703483978353", "20775438 99 18191301792104045050", "21307412 95 18196367018343793069", "21315759 148 17917703600450415768", "21344244 246 18263373628664866596", "21599406 157 17240483598003882191", "21859007 373 13397259399208238667", "22393880 68 18187358805382129405", "22950370 63 18337113346111158584", "2303208 19 17989204828551319458", "23379529 103 18339081591936276139", "23559900 14 18411407411156420961", "23569914 152 18050257325366272015", "25122255 55 18343860013778109327", "2748736 6 8574433097378357255", "2838139 119 12613050417525337510", "3089732 80 18202003205089896838", "312423 11 18336269028486975097", "44062 13 18338796715466643373", "4435113 14 17987818327119810614", "50009960 94 18190997081475452786", "5104073 3 18273214218440537345", "513202 73 18412546527114963711", "6669772 16 18120100739162093484", "6823239 73 18341886351814648272", "7918774 8 18202566159401205414", "7970288 3 18411697643376171886", "8863177 126 18131348605316468450" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5563, 10, -1 }, { 1646, 10, -2 }, { 437, 10, -2 }, { 155, 10, -2 }, { 289, 10, -2 }, { 133, 10, -2 }, { -11, 10, -2 }, { -1771, 10, -2 }, { 447, 10, -2 }, { 107, 10, -2 }, { 118, 10, -2 }, { -142, 10, -2 }, { -94, 10, -2 }, { 22, 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 { 1223933, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2945, 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 { 5, 40, 100, 16, 118, 52, 54, 115, 126, 129, 25, 57, 158, 79, 186, 91, 146, 30, 103, 116, 55, 110, 133, 4, 94, 51, 76, 92, 62, 138, 22, 58, 114, 161, 27, 147, 139, 74, 127, 97, 77, 95, 29, 171, 112, 187, 44, 86, 99, 109, 149, 107, 45, 160, 153, 122, 183, 154, 21, 88, 32, 136, 177, 168, 18, 134, 2, 157, 124, 148, 131, 19, 17, 80, 166, 188, 36, 101, 140, 152, 123, 98, 68, 167, 184, 63, 130, 164, 156, 165, 20, 83, 178, 15, 31, 155, 135, 151, 49, 12, 125, 179, 142, 59, 111, 75, 89, 39, 150, 132, 96, 102, 173, 61, 119, 82, 144, 47, 93, 28, 70, 141, 120, 172, 176, 23, 53, 145, 8, 121, 181, 50, 117, 65, 87, 6, 180, 128, 3, 85, 159, 170, 67, 41, 78, 182, 174, 11, 143, 56, 13, 104, 162, 169, 38, 81, 71, 43, 163, 113, 37, 46, 14, 105, 106, 137, 26, 60, 175, 64, 35, 73, 185, 42, 48, 84, 66, 72, 33, 7, 90, 34, 10, 9, 69, 1, 108, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.84", "11 0.37", "13 -0.15", "14 0.48", "15 -0.15", "16 -0.15", "18 0.16", "19 0.16", "2 -0.62", "20 -0.15", "21 -0.15", "22 0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.62", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.51", "50 0.15", "6 0.41", "7 -0.14", "8 0.31", "9 -0.15" } }, { 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 { 5, 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 { "7", "1 4 acceptor", "3 1 2 6 cation", "3 2 3 14 cation", "6 17 24 25 26 27 28 rings", "6 2 3 6 8 9 14 rings", "6 4 10 12 13 18 19 rings", "6 7 15 16 20 21 23 rings" } } }, count { heavy-atom 28, 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 } } }