PC-Compounds ::= { { id { id cid 62024134 }, 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 }, element { o, o, n, 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, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 12, 18, 21, 4, 6, 7, 5, 9, 8, 11, 12, 22, 23, 8, 24, 25, 10, 26, 13, 15, 13, 27, 14, 28, 16, 17, 29, 30, 31, 18, 32, 19, 33, 20, 20, 34, 35, 36, 37, 38 }, order { double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -2633, 10, -4 }, { -51798, 10, -4 }, { 16605, 10, -4 }, { 25734, 10, -4 }, { 37471, 10, -4 }, { 3078, 10, -4 }, { 22153, 10, -4 }, { 35065, 10, -4 }, { 24513, 10, -4 }, { 35626, 10, -4 }, { 48542, 10, -4 }, { -6386, 10, -4 }, { 47466, 10, -4 }, { -20736, 10, -4 }, { 34779, 10, -4 }, { -29671, 10, -4 }, { -25208, 10, -4 }, { -43078, 10, -4 }, { -38615, 10, -4 }, { -4755, 10, -3 }, { -65356, 10, -4 }, { 3534, 10, -4 }, { -454, 10, -4 }, { 16527, 10, -4 }, { 42021, 10, -4 }, { 15287, 10, -4 }, { 57832, 10, -4 }, { 56058, 10, -4 }, { 41007, 10, -4 }, { 2452, 10, -3 }, { 38121, 10, -4 }, { -26368, 10, -4 }, { -18612, 10, -4 }, { -42092, 10, -4 }, { -57816, 10, -4 }, { -70875, 10, -4 }, { -69978, 10, -4 }, { -66236, 10, -4 } }, y { { 762, 10, -4 }, { -10158, 10, -4 }, { 12888, 10, -4 }, { 2601, 10, -4 }, { 7835, 10, -4 }, { 11846, 10, -4 }, { 24414, 10, -4 }, { 21608, 10, -4 }, { -10801, 10, -4 }, { -19083, 10, -4 }, { -706, 10, -4 }, { 5037, 10, -4 }, { -14136, 10, -4 }, { 352, 10, -3 }, { -33455, 10, -4 }, { -2684, 10, -4 }, { 8308, 10, -4 }, { -4102, 10, -4 }, { 6894, 10, -4 }, { 686, 10, -4 }, { -11274, 10, -4 }, { 6231, 10, -4 }, { 22019, 10, -4 }, { 33646, 10, -4 }, { 28709, 10, -4 }, { -14633, 10, -4 }, { 302, 10, -3 }, { -20665, 10, -4 }, { -39712, 10, -4 }, { -372, 10, -2 }, { -34694, 10, -4 }, { -6478, 10, -4 }, { 13185, 10, -4 }, { 10623, 10, -4 }, { -81, 10, -4 }, { -16338, 10, -4 }, { -1434, 10, -4 }, { -17525, 10, -4 } }, z { { -13428, 10, -4 }, { -12363, 10, -4 }, { 2183, 10, -4 }, { 1586, 10, -4 }, { -3881, 10, -4 }, { 7219, 10, -4 }, { -2698, 10, -4 }, { -6528, 10, -4 }, { 5426, 10, -4 }, { 3619, 10, -4 }, { -5616, 10, -4 }, { -2531, 10, -4 }, { -1816, 10, -4 }, { 1301, 10, -4 }, { 7584, 10, -4 }, { -7431, 10, -4 }, { 13617, 10, -4 }, { -3849, 10, -4 }, { 17198, 10, -4 }, { 8467, 10, -4 }, { -8059, 10, -4 }, { 16607, 10, -4 }, { 9222, 10, -4 }, { -3085, 10, -4 }, { -10786, 10, -4 }, { 9667, 10, -4 }, { -9835, 10, -4 }, { -3161, 10, -4 }, { 11, 10, -2 }, { 674, 10, -3 }, { 17932, 10, -4 }, { -17068, 10, -4 }, { 20721, 10, -4 }, { 2679, 10, -3 }, { 11883, 10, -4 }, { -16046, 10, -4 }, { -6724, 10, -4 }, { 892, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03B269C600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 577921, 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 { 30539, 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 { "10366900 7 17967258589456387184", "10498660 4 14779550075529087132", "10554248 39 12252717359038102299", "10912923 1 18059864977917872537", "12107183 9 17908711626791721489", "12236239 1 18131918160607675344", "12553582 1 18338232657669998954", "12596602 18 17561081402043716018", "12670546 56 18202565094149199801", "12839892 36 17275103908143027631", "13167823 11 18343866632232885567", "13533116 47 18412824716024818419", "13675066 3 13973966502018978409", "13836976 161 18260270780785482014", "13911852 28 18192711133760846778", "14251740 57 17774444871951456470", "14386348 63 16950288411757627609", "14573314 32 17676202459910497653", "14576447 43 18411138009548361898", "14767858 380 18116738248411345470", "14863182 85 18336834105050503862", "15183329 4 18336538336274653341", "15188451 53 17274811450945444703", "15250474 111 18343298180458643263", "17349148 13 17632857542716848061", "17818456 19 17771358473575808904", "17844677 252 18334016086116972541", "17857418 61 18343862212701098891", "1813 80 18340217275936491692", "18681886 176 17060063687546737708", "200 152 18342455954683193865", "20028762 73 18272646814485165142", "20645477 70 18187075161457100366", "21065198 48 18201725054533521449", "21065201 7 16199885980871160201", "21285901 2 17458334226212903222", "22061861 79 18040431092827825687", "221357 26 18186795868561465117", "2215653 11 17603583028516059847", "22224240 67 18341322406046466904", "2255824 54 18337960081934266380", "22646028 1 18202565081464471993", "23557571 272 16588296168406402604", "23559900 14 18115027523106177857", "23569914 152 17105049978327658663", "23596394 208 17603579699352000530", "239999 70 17240766220052696160", "2838139 119 10158606144576742963", "2871803 45 17894910707121209040", "3004659 81 18343018891255685255", "314194 84 18337115574951408738", "3411729 13 16199008695467968592", "345986 75 18199464368558835608", "34797466 226 16153721941733780871", "351380 3 18202563964551539550", "3633792 109 18408875240488403757", "42630746 31 18410853304935852584", "465052 167 18201721781689275439", "474 4 18124593351989281768", "5104073 3 17274828003981454227", "5281201 14 17894630335809032908", "573450 72 17703795795226155513", "59682541 52 18188755211636400135", "602551 16 16128649777842855966", "6025842 7 18335138752081973388", "7970288 3 18122904235983671430", "960060 61 18040719164404583926" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41545, 10, -2 }, { 1323, 10, -2 }, { 238, 10, -2 }, { 119, 10, -2 }, { 1302, 10, -2 }, { 95, 10, -2 }, { 17, 10, -2 }, { 55, 10, -1 }, { -212, 10, -2 }, { -394, 10, -2 }, { 24, 10, -2 }, { 133, 10, -2 }, { -2, 10, -2 }, { -184, 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 { 908096, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2269, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 102, 196, 280, 41, 149, 325, 251, 273, 179, 288, 248, 92, 244, 20, 81, 220, 275, 168, 223, 266, 262, 218, 224, 132, 247, 253, 217, 297, 107, 203, 204, 294, 272, 46, 161, 89, 259, 64, 166, 320, 193, 181, 285, 292, 219, 55, 210, 239, 103, 234, 289, 252, 263, 100, 202, 274, 83, 315, 173, 229, 188, 257, 222, 119, 97, 313, 322, 319, 281, 139, 243, 130, 215, 323, 225, 115, 56, 74, 286, 282, 221, 287, 142, 140, 114, 34, 305, 235, 147, 112, 39, 154, 226, 31, 144, 250, 127, 172, 265, 109, 27, 249, 18, 304, 278, 153, 44, 200, 238, 279, 155, 137, 329, 296, 135, 212, 302, 17, 197, 66, 198, 308, 76, 110, 309, 151, 327, 71, 245, 271, 269, 232, 91, 293, 230, 324, 214, 128, 290, 261, 73, 11, 117, 90, 79, 28, 59, 6, 158, 126, 145, 32, 195, 240, 84, 216, 180, 256, 178, 163, 152, 283, 316, 37, 318, 258, 295, 141, 8, 129, 237, 43, 228, 70, 58, 206, 284, 96, 255, 35, 175, 118, 40, 328, 246, 326, 12, 241, 94, 169, 165, 184, 111, 314, 146, 311, 312, 317, 52, 78, 68, 201, 86, 108, 291, 106, 207, 321, 62, 98, 25, 307, 231, 133, 242, 143, 176, 277, 88, 47, 299, 298, 171, 45, 93, 233, 156, 124, 300, 33, 162, 49, 42, 187, 164, 301, 87, 260, 51, 85, 227, 138, 191, 125, 23, 53, 80, 199, 160, 30, 208, 303, 16, 306, 101, 123, 276, 121, 159, 157, 186, 63, 170, 7, 192, 65, 150, 38, 254, 54, 189, 167, 194, 21, 104, 131, 136, 26, 57, 13, 190, 116, 95, 67, 310, 148, 1, 236, 213, 69, 182, 48, 24, 209, 29, 183, 174, 134, 5, 77, 60, 22, 267, 211, 122, 99, 205, 113, 9, 72, 177, 268, 61, 82, 270, 36, 185, 75, 105, 4, 264, 3, 10, 14, 120, 15, 19, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 -0.14", "11 -0.15", "12 0.42", "13 -0.15", "14 0.09", "15 0.14", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 0.05", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.15", "6 0.32", "7 -0.3", "8 -0.15", "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 { 4, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "5 3 4 5 7 8 rings", "6 14 16 17 18 19 20 rings", "6 4 5 9 10 11 13 rings" } } }, count { heavy-atom 21, 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 2 } } }