PC-Compounds ::= { { id { id cid 52937414 }, 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 }, element { s, 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, 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, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 21, 26, 9, 12, 10, 25, 26, 8, 10, 17, 25, 26, 42, 18, 19, 10, 27, 28, 13, 14, 20, 15, 16, 15, 29, 16, 30, 31, 32, 33, 34, 35, 22, 36, 23, 37, 21, 38, 25, 24, 39, 24, 40, 41 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 20, ltop 11, lbottom 38, right 21, rtop 1, rbottom 25, parity same, type planar } }, 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 }, conformers { { x { { 45988, 10, -4 }, { -11011, 10, -4 }, { -34401, 10, -4 }, { 7396, 10, -3 }, { 63937, 10, -4 }, { -41488, 10, -4 }, { 713, 10, -2 }, { -5468, 10, -3 }, { -18742, 10, -4 }, { -32261, 10, -4 }, { 30403, 10, -4 }, { 2662, 10, -4 }, { 22392, 10, -4 }, { 24541, 10, -4 }, { 8523, 10, -4 }, { 10671, 10, -4 }, { -38182, 10, -4 }, { -5645, 10, -3 }, { -65613, 10, -4 }, { 44865, 10, -4 }, { 52203, 10, -4 }, { -6915, 10, -3 }, { -78313, 10, -4 }, { -80081, 10, -4 }, { 66964, 10, -4 }, { 61962, 10, -4 }, { -20267, 10, -4 }, { -1392, 10, -3 }, { 26819, 10, -4 }, { 30648, 10, -4 }, { 2654, 10, -4 }, { 6156, 10, -4 }, { -41315, 10, -4 }, { -43301, 10, -4 }, { -27488, 10, -4 }, { -48263, 10, -4 }, { -64589, 10, -4 }, { 49863, 10, -4 }, { -70506, 10, -4 }, { -86833, 10, -4 }, { -89964, 10, -4 }, { 81178, 10, -4 } }, y { { -15522, 10, -4 }, { 15507, 10, -4 }, { 8888, 10, -4 }, { 9828, 10, -4 }, { -34825, 10, -4 }, { -2066, 10, -4 }, { -13024, 10, -4 }, { -4876, 10, -4 }, { 8058, 10, -4 }, { 4866, 10, -4 }, { 12577, 10, -4 }, { 14534, 10, -4 }, { 11152, 10, -4 }, { 14978, 10, -4 }, { 12131, 10, -4 }, { 15957, 10, -4 }, { -6544, 10, -4 }, { -672, 10, -3 }, { -5742, 10, -4 }, { 11573, 10, -4 }, { 291, 10, -4 }, { -9428, 10, -4 }, { -8448, 10, -4 }, { -10293, 10, -4 }, { 17, 10, -4 }, { -22869, 10, -4 }, { 13899, 10, -4 }, { -1549, 10, -4 }, { 9335, 10, -4 }, { 16117, 10, -4 }, { 11198, 10, -4 }, { 17829, 10, -4 }, { 1216, 10, -4 }, { -15961, 10, -4 }, { -8289, 10, -4 }, { -7029, 10, -4 }, { -4202, 10, -4 }, { 21072, 10, -4 }, { -11058, 10, -4 }, { -9096, 10, -4 }, { -1244, 10, -3 }, { -1528, 10, -3 } }, z { { 2456, 10, -4 }, { 3119, 10, -4 }, { 11543, 10, -4 }, { -3645, 10, -4 }, { 3621, 10, -4 }, { -801, 10, -3 }, { -154, 10, -4 }, { -273, 10, -3 }, { -6049, 10, -4 }, { 69, 10, -4 }, { -15, 10, -3 }, { 2042, 10, -4 }, { -11481, 10, -4 }, { 12277, 10, -4 }, { -10386, 10, -4 }, { 13374, 10, -4 }, { -21622, 10, -4 }, { 10984, 10, -4 }, { -11349, 10, -4 }, { -1297, 10, -4 }, { -347, 10, -4 }, { 16076, 10, -4 }, { -6257, 10, -4 }, { 7456, 10, -4 }, { -1624, 10, -4 }, { 2084, 10, -4 }, { -15186, 10, -4 }, { -8216, 10, -4 }, { -21247, 10, -4 }, { 21201, 10, -4 }, { -19474, 10, -4 }, { 23078, 10, -4 }, { -2867, 10, -3 }, { -23841, 10, -4 }, { -22872, 10, -4 }, { 18084, 10, -4 }, { -22053, 10, -4 }, { -308, 10, -3 }, { 26729, 10, -4 }, { -12962, 10, -4 }, { 11417, 10, -4 }, { -711, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0327C2C600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 88145, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35536, 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 13110963132259593321", "10299344 5 18202567297398545349", "106641 1 16988839506448438376", "11135609 127 12613047123791908558", "117089 54 17983019951788172446", "13533116 47 18412261765829005440", "13540713 4 15214733591185819524", "13540713 5 15911334693353584764", "13668630 136 17749108911369020857", "13673619 4 18411980260587414252", "13685833 64 18335421274582174592", "13885169 127 18333731287262913853", "14028597 1 17274550840698734499", "14216079 64 18409729551953384871", "14251764 18 17846501456165192708", "14429380 56 9295288313610455971", "14598715 104 13326579506346621643", "14767858 380 13190336872658553927", "15064981 194 12757449241173144893", "15183329 4 18411697698988862931", "15326921 28 16771846338336752345", "15352257 5 18259988205844060523", "15419008 91 17604972866785205917", "15475509 35 18201710731466325650", "15510800 12 18338812121657298094", "155225 6 11022948800575662650", "17134984 74 17748825199084101994", "18335252 98 18407759240687003956", "19301679 30 17702674241820766190", "20105231 36 16515689949127855329", "2026 5 18115302268270634362", "20721686 124 8286212647529622152", "21150785 3 16298385781516378996", "21344244 181 18040157318458757562", "22224240 67 13183021821873404581", "22956985 138 17271748083113166086", "23522609 53 17986138359362814425", "23569943 247 18341889650466563299", "23576562 1 13768793289916516246", "28498 318 18407755933372230213", "3004659 81 16588301730848330437", "312425 54 17203035383001991090", "328310 630 7997964700285834627", "33382 64 18411699864279900080", "33532 11 18410854373886902083", "34797466 226 17095243661309373844", "406291 66 18267583512458649026", "4073 2 17841985877963717896", "437815 12 17603587448116808461", "439807 62 18409729543089078674", "44880568 143 16805602534487629356", "46194498 28 17385722521939657980", "465052 167 18343865503057530524", "5104073 3 15338294336907819665", "54039377 194 18270401582425100438", "5470011 282 17967254213127234756", "5718773 13 18115866296766911138", "59755656 215 17240479217532158339", "6058803 2 16698906128182125669", "999808 66 18260272958281439347" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50548, 10, -2 }, { 2558, 10, -2 }, { 217, 10, -2 }, { 136, 10, -2 }, { 1081, 10, -2 }, { 14, 10, -1 }, { -14, 10, -2 }, { 1637, 10, -2 }, { 14, 10, -1 }, { -476, 10, -2 }, { 4, 10, -1 }, { 213, 10, -2 }, { -5, 10, -2 }, { -23, 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 { 1076655, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2811, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 295, 125, 194, 136, 66, 322, 287, 206, 55, 310, 258, 28, 83, 311, 291, 88, 309, 132, 279, 6, 274, 264, 271, 91, 65, 190, 283, 166, 317, 212, 263, 15, 50, 235, 98, 306, 184, 140, 312, 199, 222, 308, 262, 324, 89, 60, 38, 137, 96, 332, 119, 63, 259, 31, 276, 296, 240, 147, 269, 230, 305, 228, 82, 233, 334, 156, 249, 292, 266, 152, 173, 76, 14, 299, 251, 219, 225, 49, 122, 67, 77, 8, 146, 226, 85, 229, 37, 47, 94, 128, 188, 247, 297, 220, 210, 3, 165, 282, 316, 87, 307, 236, 52, 246, 331, 218, 172, 143, 304, 202, 298, 135, 138, 16, 244, 153, 18, 101, 239, 250, 277, 161, 176, 195, 238, 72, 86, 207, 29, 97, 139, 189, 273, 168, 151, 54, 198, 160, 227, 73, 159, 179, 183, 294, 105, 114, 33, 248, 209, 325, 41, 126, 20, 205, 241, 64, 104, 32, 62, 265, 103, 303, 275, 112, 39, 213, 217, 17, 44, 187, 57, 27, 46, 330, 7, 116, 293, 99, 171, 109, 26, 177, 141, 164, 9, 134, 21, 208, 93, 243, 223, 200, 214, 70, 108, 71, 5, 110, 144, 45, 329, 280, 145, 285, 74, 36, 2, 95, 61, 4, 224, 131, 180, 326, 157, 102, 78, 127, 107, 10, 242, 170, 56, 192, 158, 315, 81, 24, 260, 19, 211, 216, 59, 40, 12, 281, 319, 43, 245, 278, 35, 182, 333, 120, 335, 30, 272, 13, 84, 201, 320, 232, 154, 300, 90, 100, 253, 174, 121, 175, 318, 302, 69, 301, 92, 181, 185, 167, 289, 270, 284, 197, 148, 314, 286, 221, 234, 328, 25, 193, 178, 290, 163, 323, 42, 255, 257, 252, 75, 196, 111, 237, 155, 215, 203, 142, 321, 23, 268, 22, 186, 113, 123, 118, 51, 288, 58, 149, 150, 48, 115, 34, 117, 204, 11, 191, 130, 129, 80, 267, 68, 106, 261, 254, 327, 169, 79, 124, 133, 231, 256, 313, 53, 162 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.24", "10 0.57", "11 0.03", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.3", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.18", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.62", "26 0.77", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "5 -0.57", "6 -0.48", "7 -0.49", "8 0.12", "9 0.34" } }, { 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 { 64, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 1 7 21 25 26 rings", "6 11 12 13 14 15 16 rings", "6 8 18 19 22 23 24 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }