PC-Compounds ::= { { id { id cid 45487440 }, 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, 56, 57 }, element { s, s, f, o, n, 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, h, h, h, h, 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, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 31 }, aid2 { 19, 22, 22, 25, 30, 12, 13, 10, 11, 14, 17, 18, 18, 20, 44, 21, 24, 22, 26, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 15, 16, 17, 40, 18, 41, 19, 42, 43, 21, 45, 46, 23, 27, 47, 28, 29, 26, 30, 31, 28, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 1404, 10, -3 }, { 4907, 10, -4 }, { -24501, 10, -4 }, { -52528, 10, -4 }, { -27311, 10, -4 }, { 11898, 10, -4 }, { 18778, 10, -4 }, { 41143, 10, -4 }, { -10065, 10, -4 }, { -33482, 10, -4 }, { -32156, 10, -4 }, { -48656, 10, -4 }, { -47402, 10, -4 }, { -14234, 10, -4 }, { -11254, 10, -4 }, { -4164, 10, -4 }, { 1848, 10, -4 }, { 8622, 10, -4 }, { 5411, 10, -4 }, { 32656, 10, -4 }, { 35725, 10, -4 }, { 1828, 10, -4 }, { 32928, 10, -4 }, { 43881, 10, -4 }, { -10929, 10, -4 }, { -17366, 10, -4 }, { 35883, 10, -4 }, { 41466, 10, -4 }, { 49866, 10, -4 }, { -15684, 10, -4 }, { -31149, 10, -4 }, { -29895, 10, -4 }, { -30813, 10, -4 }, { -28555, 10, -4 }, { -28555, 10, -4 }, { -5263, 10, -3 }, { -53235, 10, -4 }, { -5106, 10, -3 }, { -51373, 10, -4 }, { -18965, 10, -4 }, { -6043, 10, -4 }, { -3433, 10, -4 }, { 12048, 10, -4 }, { 1598, 10, -3 }, { 38627, 10, -4 }, { 35683, 10, -4 }, { 28619, 10, -4 }, { 33845, 10, -4 }, { 4381, 10, -3 }, { 59803, 10, -4 }, { 50925, 10, -4 }, { 435, 10, -2 }, { -7421, 10, -4 }, { -20818, 10, -4 }, { -38259, 10, -4 }, { -34102, 10, -4 }, { -31978, 10, -4 } }, y { { -185, 10, -2 }, { -26092, 10, -4 }, { -27221, 10, -4 }, { 1975, 10, -3 }, { 17563, 10, -4 }, { 13802, 10, -4 }, { 31334, 10, -4 }, { 5422, 10, -4 }, { -28543, 10, -4 }, { 5886, 10, -4 }, { 30582, 10, -4 }, { 735, 10, -3 }, { 30729, 10, -4 }, { 16309, 10, -4 }, { 6839, 10, -4 }, { 24528, 10, -4 }, { 5993, 10, -4 }, { 2289, 10, -3 }, { -4057, 10, -4 }, { 28199, 10, -4 }, { 15386, 10, -4 }, { -24733, 10, -4 }, { 14396, 10, -4 }, { -6079, 10, -4 }, { -32316, 10, -4 }, { -32884, 10, -4 }, { 241, 10, -3 }, { -8073, 10, -4 }, { -17112, 10, -4 }, { -36099, 10, -4 }, { -37659, 10, -4 }, { 5314, 10, -4 }, { -3489, 10, -4 }, { 38725, 10, -4 }, { 32286, 10, -4 }, { 6776, 10, -4 }, { -723, 10, -4 }, { 39969, 10, -4 }, { 30298, 10, -4 }, { 405, 10, -4 }, { 3194, 10, -3 }, { -7437, 10, -4 }, { 617, 10, -4 }, { 40435, 10, -4 }, { 3626, 10, -3 }, { 2751, 10, -3 }, { 22632, 10, -4 }, { 124, 10, -3 }, { -17474, 10, -4 }, { -19655, 10, -4 }, { -14178, 10, -4 }, { -26008, 10, -4 }, { -37247, 10, -4 }, { -45765, 10, -4 }, { -32155, 10, -4 }, { -36269, 10, -4 }, { -48316, 10, -4 } }, z { { 23262, 10, -4 }, { -5055, 10, -4 }, { -26306, 10, -4 }, { -11461, 10, -4 }, { 753, 10, -4 }, { 15161, 10, -4 }, { 571, 10, -4 }, { 1724, 10, -4 }, { 15876, 10, -4 }, { -5687, 10, -4 }, { -3958, 10, -4 }, { -5545, 10, -4 }, { -3918, 10, -4 }, { 5558, 10, -4 }, { 15293, 10, -4 }, { 618, 10, -4 }, { 19721, 10, -4 }, { 5702, 10, -4 }, { 30161, 10, -4 }, { 1614, 10, -4 }, { -5633, 10, -4 }, { 11773, 10, -4 }, { -19168, 10, -4 }, { -4836, 10, -4 }, { -7199, 10, -4 }, { 4984, 10, -4 }, { -25564, 10, -4 }, { -18333, 10, -4 }, { 3236, 10, -4 }, { -20658, 10, -4 }, { 7315, 10, -4 }, { -16039, 10, -4 }, { -697, 10, -4 }, { 244, 10, -3 }, { -14179, 10, -4 }, { 4661, 10, -4 }, { -11348, 10, -4 }, { -8507, 10, -4 }, { 6296, 10, -4 }, { 19413, 10, -4 }, { -7083, 10, -4 }, { 3568, 10, -3 }, { 37521, 10, -4 }, { -2915, 10, -4 }, { -281, 10, -3 }, { 12133, 10, -4 }, { -2476, 10, -3 }, { -36165, 10, -4 }, { -23211, 10, -4 }, { -584, 10, -4 }, { 13732, 10, -4 }, { 2849, 10, -4 }, { -27753, 10, -4 }, { -20231, 10, -4 }, { 1069, 10, -4 }, { 17765, 10, -4 }, { 4963, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02B6155000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 829796, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55823, 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 { "11513181 2 17330844522372015318", "11578080 2 17058361733334501050", "11621639 254 16818880503525830860", "12156800 1 17771870979544357526", "12422481 6 17837254615348196099", "12788726 201 17538008347823977608", "14114207 22 16952818242791945482", "14251751 93 18335137652338074435", "14251757 17 18271532012503795782", "14289585 56 17314217882791059332", "15484559 13 18120932811423020277", "15664445 248 17328586120876253449", "15968369 153 18055618754564625027", "161222 10 17340922843034513207", "17492 54 18264778670489250810", "17809404 112 17561083631416761078", "19315092 285 13829000175879095580", "20764821 26 17983562289311851382", "21285901 2 17837786885906667650", "21304303 94 18271802398112266693", "21857420 4 17546986981609592325", "238 59 18118986705991069152", "26353 1 17618796094129508984", "3298306 158 18336548209850481277", "3493558 16 18263654978238602407", "35225 105 18124346923902761942", "38695281 34 18263643957378446041", "463206 1 18338235955840852988", "6669772 16 18337102458369278000" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60762, 10, -2 }, { 894, 10, -2 }, { 544, 10, -2 }, { 242, 10, -2 }, { 19, 10, -2 }, { 283, 10, -2 }, { 16, 10, -2 }, { -471, 10, -2 }, { -484, 10, -2 }, { 435, 10, -2 }, { -72, 10, -2 }, { -95, 10, -2 }, { 138, 10, -2 }, { -23, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1265735, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3488, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 113, 123, 82, 153, 32, 81, 179, 162, 36, 161, 183, 185, 135, 184, 140, 52, 120, 85, 63, 41, 88, 65, 121, 144, 110, 66, 38, 108, 188, 114, 86, 68, 28, 170, 75, 149, 129, 34, 166, 42, 73, 156, 131, 187, 77, 128, 160, 148, 136, 122, 51, 6, 145, 33, 89, 169, 132, 50, 91, 189, 67, 142, 72, 176, 171, 172, 181, 47, 64, 49, 134, 138, 79, 182, 54, 62, 7, 99, 56, 194, 115, 25, 43, 152, 4, 178, 180, 124, 45, 15, 111, 193, 97, 192, 125, 8, 10, 76, 106, 24, 167, 31, 146, 173, 103, 60, 3, 84, 40, 157, 105, 61, 141, 112, 18, 107, 190, 48, 92, 137, 74, 9, 100, 78, 117, 87, 119, 19, 143, 53, 109, 116, 191, 71, 168, 35, 94, 83, 70, 186, 163, 37, 93, 164, 133, 101, 127, 95, 39, 158, 151, 165, 139, 150, 55, 29, 57, 80, 69, 155, 96, 59, 20, 130, 154, 22, 147, 23, 177, 30, 17, 12, 11, 58, 126, 13, 102, 16, 98, 159, 14, 21, 90, 2, 104, 175, 46, 174, 118, 27, 26, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "37", "1 -0.29", "10 0.37", "11 0.37", "12 0.28", "13 0.28", "14 0.1", "15 -0.15", "16 -0.15", "17 0.17", "18 0.41", "19 0.37", "2 -0.08", "20 0.51", "21 0.17", "22 0.43", "23 -0.15", "24 0.17", "25 -0.14", "26 0.05", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.34", "30 0.52", "31 0.18", "4 -0.56", "40 0.15", "41 0.15", "44 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "6 -0.62", "7 -0.87", "8 -0.62", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 92, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "5 2 9 22 25 26 rings", "6 4 5 10 11 12 13 rings", "6 6 14 15 16 17 18 rings", "6 8 21 23 24 27 28 rings" } } }, count { heavy-atom 31, 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 } } }