PC-Compounds ::= { { id { id cid 6520605 }, 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, 52, 53, 54, 55 }, element { s, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 16, 16, 18, 18, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 31, 33, 33, 33 }, aid2 { 12, 17, 16, 24, 19, 33, 14, 17, 20, 32, 55, 32, 11, 14, 17, 20, 23, 40, 20, 34, 35, 14, 15, 15, 18, 21, 36, 19, 22, 19, 37, 22, 38, 39, 25, 27, 28, 32, 41, 26, 42, 29, 31, 30, 43, 44, 45, 46, 30, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 24, above 2, top 28, bottom 32, below 41, parity any, type tetrahedral }, planar { left 12, ltop 1, lbottom 14, right 15, rtop 13, rbottom 36, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -3796, 10, -4 }, { -64332, 10, -4 }, { -44486, 10, -4 }, { 15633, 10, -4 }, { 17431, 10, -4 }, { 37759, 10, -4 }, { -8768, 10, -3 }, { -86264, 10, -4 }, { 19238, 10, -4 }, { 55576, 10, -4 }, { 33187, 10, -4 }, { -1934, 10, -4 }, { -25305, 10, -4 }, { 11843, 10, -4 }, { -11458, 10, -4 }, { -515, 10, -2 }, { 12857, 10, -4 }, { -28442, 10, -4 }, { -4154, 10, -3 }, { 42206, 10, -4 }, { -35264, 10, -4 }, { -48362, 10, -4 }, { 66981, 10, -4 }, { -70025, 10, -4 }, { 65462, 10, -4 }, { 76707, 10, -4 }, { 79746, 10, -4 }, { -73997, 10, -4 }, { 89472, 10, -4 }, { 90991, 10, -4 }, { 75089, 10, -4 }, { -82053, 10, -4 }, { -3374, 10, -3 }, { 35595, 10, -4 }, { 34967, 10, -4 }, { -9337, 10, -4 }, { -20301, 10, -4 }, { -32975, 10, -4 }, { -56022, 10, -4 }, { 57563, 10, -4 }, { -62927, 10, -4 }, { 55866, 10, -4 }, { 81071, 10, -4 }, { -78341, 10, -4 }, { -65305, 10, -4 }, { -81356, 10, -4 }, { 98323, 10, -4 }, { 10093, 10, -3 }, { 71658, 10, -4 }, { 67815, 10, -4 }, { 84506, 10, -4 }, { -26043, 10, -4 }, { -29632, 10, -4 }, { -37882, 10, -4 }, { -9541, 10, -3 } }, y { { 10521, 10, -4 }, { -8441, 10, -4 }, { -27891, 10, -4 }, { 12435, 10, -4 }, { 18403, 10, -4 }, { -354, 10, -3 }, { 13261, 10, -4 }, { 6304, 10, -4 }, { 16029, 10, -4 }, { 11637, 10, -4 }, { 19976, 10, -4 }, { 9079, 10, -4 }, { 1672, 10, -4 }, { 12618, 10, -4 }, { 5307, 10, -4 }, { -5205, 10, -4 }, { 15687, 10, -4 }, { -1153, 10, -3 }, { -1497, 10, -3 }, { 7817, 10, -4 }, { 11437, 10, -4 }, { 7999, 10, -4 }, { 3285, 10, -4 }, { -1852, 10, -4 }, { -10497, 10, -4 }, { -18726, 10, -4 }, { 8839, 10, -4 }, { -12462, 10, -4 }, { -13172, 10, -4 }, { 61, 10, -3 }, { -33461, 10, -4 }, { 6091, 10, -4 }, { -37262, 10, -4 }, { 2696, 10, -3 }, { 24822, 10, -4 }, { 4701, 10, -4 }, { -18704, 10, -4 }, { 21764, 10, -4 }, { 15705, 10, -4 }, { 21557, 10, -4 }, { 5125, 10, -4 }, { -15422, 10, -4 }, { 19562, 10, -4 }, { -8028, 10, -4 }, { -18461, 10, -4 }, { -19372, 10, -4 }, { -1946, 10, -3 }, { 4934, 10, -4 }, { -37936, 10, -4 }, { -35689, 10, -4 }, { -38279, 10, -4 }, { -34867, 10, -4 }, { -38311, 10, -4 }, { -47014, 10, -4 }, { 18453, 10, -4 } }, z { { -10602, 10, -4 }, { 1492, 10, -4 }, { 1704, 10, -4 }, { 22237, 10, -4 }, { -23948, 10, -4 }, { -2167, 10, -4 }, { -15226, 10, -4 }, { 6332, 10, -4 }, { -668, 10, -4 }, { -142, 10, -4 }, { 248, 10, -4 }, { 6418, 10, -4 }, { 11422, 10, -4 }, { 10606, 10, -4 }, { 14963, 10, -4 }, { 4729, 10, -4 }, { -12944, 10, -4 }, { 8196, 10, -4 }, { 4851, 10, -4 }, { -86, 10, -3 }, { 11302, 10, -4 }, { 7954, 10, -4 }, { -784, 10, -4 }, { -9802, 10, -4 }, { -231, 10, -3 }, { -2941, 10, -4 }, { 107, 10, -4 }, { -19916, 10, -4 }, { -2048, 10, -4 }, { -526, 10, -4 }, { -4579, 10, -4 }, { -5161, 10, -4 }, { 2064, 10, -4 }, { -7841, 10, -4 }, { 9909, 10, -4 }, { 25615, 10, -4 }, { 8463, 10, -4 }, { 1382, 10, -3 }, { 8009, 10, -4 }, { 973, 10, -4 }, { -14434, 10, -4 }, { -3048, 10, -4 }, { 1296, 10, -4 }, { -28929, 10, -4 }, { -22822, 10, -4 }, { -15649, 10, -4 }, { -2509, 10, -4 }, { 172, 10, -4 }, { 4804, 10, -4 }, { -12458, 10, -4 }, { -742, 10, -3 }, { -5353, 10, -4 }, { 12164, 10, -4 }, { -702, 10, -4 }, { -1214, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00637F1D00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 954487, 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 { 55894, 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 16343984724292595984", "10165383 225 13695585555862071345", "10369192 42 14129053729961751763", "10391435 84 18337668724258842194", "106641 1 14405182872421560312", "10674148 151 17385439929791635376", "10883706 142 9799693684654650556", "12202916 173 17561367283709632783", "12373685 5 17704078369577460887", "12643181 29 18412263965100304275", "13540713 4 15721670046149064400", "13560911 23 16487265373693530291", "13726171 33 7853040263247293831", "14294032 229 15792279380987224277", "14849402 71 9583509924108910890", "14933364 13 8502374417425178032", "15183329 4 18114179735290266080", "15198563 99 16660642900428895748", "15352257 5 18410296904923641290", "15392192 104 15554448518599965548", "15728490 51 11167935866890857837", "18603816 31 17774713251772900207", "18608769 82 9727627306706612253", "19611394 137 10519693527726290423", "20105231 36 16950568787813489825", "21033648 29 10303230398198648358", "212700 22 18342739594835884626", "21307412 95 17603881000483520498", "21792961 116 18410857686324520083", "22224240 67 13902191482506487564", "23559900 14 18198901603532049289", "23576562 1 15503513723251080895", "249057 3 18114183059890377809", "3092352 35 11818994097634532136", "4173938 188 13758063122066226205", "439807 62 18335701620984968606", "474113 269 17917429787716570334", "5758199 1 11887957640408479732", "59521270 166 18187362095770001701", "6081469 158 18408041793057181068", "6126387 218 18410291397994735621", "6201320 82 17315616433010257037", "6691757 9 18130237012467883523", "6703917 75 12973886988357047865", "9689198 14 8790890683400139834" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63193, 10, -2 }, { 3091, 10, -2 }, { 272, 10, -2 }, { 145, 10, -2 }, { 1366, 10, -2 }, { 281, 10, -2 }, { 31, 10, -2 }, { 1073, 10, -2 }, { 783, 10, -2 }, { 135, 10, -2 }, { 2, 10, -1 }, { -188, 10, -2 }, { -54, 10, -2 }, { 27, 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 { 133944, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 355, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 227, 248, 165, 154, 256, 127, 255, 12, 203, 85, 51, 198, 159, 190, 5, 194, 264, 140, 112, 218, 98, 206, 199, 215, 68, 182, 181, 43, 141, 104, 14, 189, 239, 143, 162, 39, 95, 207, 252, 72, 130, 92, 251, 205, 146, 48, 35, 258, 106, 71, 91, 114, 237, 89, 135, 44, 236, 221, 193, 212, 7, 82, 208, 151, 88, 58, 244, 57, 69, 225, 122, 214, 174, 243, 179, 137, 111, 232, 200, 59, 261, 147, 74, 222, 38, 84, 101, 213, 96, 134, 120, 195, 209, 148, 132, 173, 125, 46, 188, 242, 49, 105, 56, 265, 103, 178, 117, 176, 108, 131, 115, 129, 228, 66, 113, 230, 235, 161, 180, 157, 60, 9, 254, 153, 118, 116, 78, 37, 240, 142, 67, 223, 47, 144, 201, 234, 8, 249, 75, 185, 73, 197, 33, 262, 32, 183, 42, 100, 17, 149, 11, 263, 119, 65, 41, 124, 109, 79, 204, 121, 126, 76, 139, 175, 231, 245, 93, 10, 166, 86, 172, 22, 64, 107, 163, 1, 250, 192, 20, 2, 210, 253, 3, 19, 229, 150, 99, 70, 40, 156, 260, 155, 94, 160, 13, 184, 259, 226, 171, 169, 97, 34, 110, 31, 216, 30, 53, 168, 4, 202, 81, 16, 128, 62, 158, 211, 55, 145, 61, 87, 224, 28, 196, 23, 257, 77, 27, 15, 246, 164, 36, 241, 247, 18, 52, 217, 25, 50, 123, 191, 63, 29, 90, 233, 80, 24, 45, 186, 177, 187, 219, 170, 136, 220, 138, 152, 26, 21, 102, 238, 167, 54, 133, 83 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.24", "10 -0.55", "11 0.36", "12 0.12", "13 0.03", "14 0.62", "15 -0.18", "16 0.08", "17 0.77", "18 -0.15", "19 0.08", "2 -0.36", "20 0.57", "21 -0.15", "22 -0.15", "23 0.12", "24 0.34", "25 -0.15", "26 -0.14", "27 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.14", "32 0.66", "33 0.28", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "5 -0.57", "55 0.5", "6 -0.57", "7 -0.65", "8 -0.57", "9 -0.42" } }, { 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 { 94, 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 { "11", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 32 anion", "5 1 9 12 14 17 rings", "6 13 16 18 19 21 22 rings", "6 23 25 26 27 29 30 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }