PC-Compound ::= { id { id cid 3646392 }, 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 }, element { s, 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 10, 15, 7, 12, 11, 12, 11, 14, 17, 10, 16, 11, 13, 27, 9, 10, 28, 29, 12, 30, 31, 32, 33, 34, 20, 21, 16, 18, 19, 35, 36, 37, 22, 38, 23, 39, 24, 40, 25, 41, 23, 42, 43, 26, 44, 26, 45, 46 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 11, bottom 13, below 27, parity any, type tetrahedral } }, 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 }, conformers { { x { { -39622, 10, -4 }, { 2002, 10, -4 }, { 6828, 10, -4 }, { 494, 10, -4 }, { 27472, 10, -4 }, { -20296, 10, -4 }, { 15601, 10, -4 }, { -2817, 10, -3 }, { -18689, 10, -4 }, { -28338, 10, -4 }, { 16228, 10, -4 }, { -4443, 10, -4 }, { 20785, 10, -4 }, { 28222, 10, -4 }, { -33434, 10, -4 }, { -23099, 10, -4 }, { 3847, 10, -3 }, { -37436, 10, -4 }, { -16554, 10, -4 }, { 22195, 10, -4 }, { 34907, 10, -4 }, { -30795, 10, -4 }, { -20487, 10, -4 }, { 22912, 10, -4 }, { 35621, 10, -4 }, { 29624, 10, -4 }, { 21069, 10, -4 }, { -25024, 10, -4 }, { -38248, 10, -4 }, { -22004, 10, -4 }, { -1878, 10, -3 }, { 1998, 10, -3 }, { 14844, 10, -4 }, { 3122, 10, -3 }, { 35832, 10, -4 }, { 40186, 10, -4 }, { 47856, 10, -4 }, { -45475, 10, -4 }, { -8473, 10, -4 }, { 17784, 10, -4 }, { 39446, 10, -4 }, { -33733, 10, -4 }, { -15424, 10, -4 }, { 18442, 10, -4 }, { 40806, 10, -4 }, { 30213, 10, -4 } }, y { { 6245, 10, -4 }, { 31842, 10, -4 }, { 597, 10, -3 }, { 21972, 10, -4 }, { 6805, 10, -4 }, { 1076, 10, -4 }, { 27756, 10, -4 }, { 24471, 10, -4 }, { 33298, 10, -4 }, { 10309, 10, -4 }, { 12486, 10, -4 }, { 28261, 10, -4 }, { 32667, 10, -4 }, { -7627, 10, -4 }, { -9847, 10, -4 }, { -10699, 10, -4 }, { 1492, 10, -3 }, { -2092, 10, -3 }, { -23084, 10, -4 }, { -15204, 10, -4 }, { -12841, 10, -4 }, { -33057, 10, -4 }, { -34148, 10, -4 }, { -29086, 10, -4 }, { -26723, 10, -4 }, { -34845, 10, -4 }, { 32612, 10, -4 }, { 24309, 10, -4 }, { 28791, 10, -4 }, { 33594, 10, -4 }, { 43526, 10, -4 }, { 43569, 10, -4 }, { 28537, 10, -4 }, { 29796, 10, -4 }, { 18016, 10, -4 }, { 23786, 10, -4 }, { 9292, 10, -4 }, { -20142, 10, -4 }, { -24041, 10, -4 }, { -11411, 10, -4 }, { -6775, 10, -4 }, { -41751, 10, -4 }, { -43665, 10, -4 }, { -3542, 10, -3 }, { -31213, 10, -4 }, { -45654, 10, -4 } }, z { { 4466, 10, -4 }, { 6468, 10, -4 }, { 11357, 10, -4 }, { -14329, 10, -4 }, { 337, 10, -4 }, { -11813, 10, -4 }, { 7492, 10, -4 }, { -12695, 10, -4 }, { -4565, 10, -4 }, { -7539, 10, -4 }, { 6682, 10, -4 }, { -5071, 10, -4 }, { 20927, 10, -4 }, { -869, 10, -4 }, { 4343, 10, -4 }, { -5036, 10, -4 }, { -5105, 10, -4 }, { 11994, 10, -4 }, { -6797, 10, -4 }, { 88, 10, -2 }, { -1161, 10, -3 }, { 10054, 10, -4 }, { 785, 10, -4 }, { 764, 10, -3 }, { -1277, 10, -3 }, { -3144, 10, -4 }, { -632, 10, -4 }, { -23207, 10, -4 }, { -12543, 10, -4 }, { 5883, 10, -4 }, { -8479, 10, -4 }, { 21602, 10, -4 }, { 29161, 10, -4 }, { 22523, 10, -4 }, { -15259, 10, -4 }, { 1031, 10, -4 }, { -513, 10, -3 }, { 1925, 10, -3 }, { -13996, 10, -4 }, { 17927, 10, -4 }, { -19371, 10, -4 }, { 15877, 10, -4 }, { -579, 10, -4 }, { 15249, 10, -4 }, { -21192, 10, -4 }, { -4027, 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 "0037A3B800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 738486, 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 { 30523, 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 { "10675989 125 17330537758205885548", "107951 10 16736660819175159609", "12054548 360 18408606976124382514", "12156800 1 16608646921977656803", "12553582 1 18191861438836647247", "12712778 12 17902491711226008746", "12788726 201 17767684958435747346", "13122387 1 18336825277943079587", "13140716 1 18196641015788066560", "13402501 40 18191871343047218658", "13533116 47 18271247226951325147", "13941206 138 17324941252272739035", "14117953 113 17546150270230201135", "14178342 30 18123179371371771457", "14223421 5 18339075020567228103", "14251740 79 17407402429885828086", "14251757 5 18122358878052225342", "14363568 33 18270135620120838502", "14725015 67 18120353381896238587", "14931854 50 17618215109634987903", "15322534 239 16971121661718389479", "17627616 140 16173986666514874743", "17859628 97 17617094703323924097", "17921350 177 18202289086945568982", "19591789 44 18193274083924783969", "1979834 28 17617107244860531147", "19930381 70 17976541938050159451", "20737093 15 16544927337343083951", "20764821 26 16897945860059714395", "20775438 99 17764259112385663695", "23536364 44 18126593187936138782", "238 59 17981293975401783774", "3737641 26 18338817687622832758", "437795 70 15392888074478414911", "5283178 26 18270692948157001291", "5309563 4 18048316940393375935", "6287921 2 17763193831035228123", "6433294 58 18410573964009047492", "70634741 139 18122355580150578782", "7097593 13 18123763208077622545" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51135, 10, -2 }, { 746, 10, -2 }, { 57, 10, -1 }, { 141, 10, -2 }, { 16, 10, -2 }, { 12, 10, -2 }, { 19, 10, -2 }, { -381, 10, -2 }, { -45, 10, -2 }, { 27, 10, -2 }, { 81, 10, -2 }, { 24, 10, -2 }, { 5, 10, -1 }, { 236, 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 { 1086089, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2863, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 240, 8, 248, 28, 52, 249, 220, 197, 200, 98, 128, 168, 167, 42, 2, 41, 68, 212, 201, 282, 87, 241, 179, 102, 269, 277, 70, 252, 130, 76, 32, 24, 278, 36, 174, 250, 150, 106, 84, 15, 35, 45, 159, 187, 6, 230, 224, 239, 203, 223, 143, 279, 152, 225, 29, 268, 127, 101, 108, 199, 254, 20, 222, 34, 274, 185, 263, 142, 103, 182, 105, 40, 65, 198, 233, 251, 17, 227, 270, 180, 204, 158, 146, 194, 246, 59, 97, 266, 209, 149, 206, 66, 171, 184, 244, 283, 118, 176, 73, 104, 205, 257, 164, 238, 111, 19, 141, 253, 43, 210, 27, 195, 125, 273, 247, 91, 53, 31, 236, 67, 243, 260, 214, 186, 47, 134, 188, 82, 172, 267, 202, 109, 49, 71, 160, 145, 55, 92, 155, 190, 107, 79, 5, 221, 96, 62, 242, 153, 114, 93, 14, 74, 272, 123, 137, 217, 61, 80, 133, 18, 161, 13, 86, 50, 81, 39, 131, 110, 85, 48, 191, 129, 235, 78, 232, 255, 148, 151, 99, 44, 124, 136, 38, 275, 64, 276, 115, 208, 218, 229, 113, 54, 12, 162, 22, 7, 144, 259, 140, 147, 89, 216, 120, 215, 58, 154, 261, 271, 83, 112, 90, 94, 25, 262, 16, 132, 51, 228, 116, 175, 189, 207, 63, 166, 46, 156, 234, 30, 211, 95, 193, 57, 135, 21, 265, 121, 26, 219, 231, 10, 170, 237, 178, 169, 56, 100, 117, 280, 139, 258, 245, 69, 119, 192, 196, 183, 33, 173, 37, 77, 177, 88, 213, 9, 122, 126, 75, 138, 264, 72, 281, 165, 163, 23, 226, 11, 157, 256, 3, 4, 60, 181 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "34", "1 -0.08", "10 0.2", "11 0.57", "12 0.66", "14 0.12", "15 0.04", "16 0.23", "17 0.3", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.48", "6 -0.57", "7 0.34", "8 0.18", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "5 1 6 10 15 16 rings", "6 14 20 21 24 25 26 rings", "6 15 16 18 19 22 23 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }