PC-Compound ::= { id { id cid 52193814 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 8, 39, 9, 42, 16, 59, 27, 27, 7, 8, 11, 28, 9, 12, 29, 10, 30, 10, 31, 32, 33, 13, 34, 35, 15, 36, 14, 37, 38, 17, 40, 41, 16, 43, 18, 44, 20, 45, 46, 19, 47, 48, 21, 22, 49, 24, 50, 51, 23, 52, 53, 54, 55, 56, 25, 57, 58, 27, 60, 61, 26, 62, 63, 64, 65, 66 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 8, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 12, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 10, bottom 6, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 7, bottom 10, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 18, bottom 15, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 18, top 22, bottom 21, below 49, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 7, lbottom 36, right 15, rtop 43, rbottom 16, parity opposite, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -44108, 10, -4 }, { -54596, 10, -4 }, { -27123, 10, -4 }, { 66649, 10, -4 }, { 5619, 10, -3 }, { -32413, 10, -4 }, { -34227, 10, -4 }, { -45459, 10, -4 }, { -49044, 10, -4 }, { -55967, 10, -4 }, { -19533, 10, -4 }, { -31106, 10, -4 }, { -7325, 10, -4 }, { 5598, 10, -4 }, { -22039, 10, -4 }, { -18299, 10, -4 }, { 17919, 10, -4 }, { -3759, 10, -4 }, { 6999, 10, -4 }, { 30845, 10, -4 }, { 21288, 10, -4 }, { 4574, 10, -4 }, { 32017, 10, -4 }, { 43143, 10, -4 }, { 4621, 10, -3 }, { 56965, 10, -4 }, { 56601, 10, -4 }, { -32508, 10, -4 }, { -28158, 10, -4 }, { -48462, 10, -4 }, { -50072, 10, -4 }, { -59481, 10, -4 }, { -64814, 10, -4 }, { -19635, 10, -4 }, { -18799, 10, -4 }, { -36564, 10, -4 }, { -7773, 10, -4 }, { -711, 10, -3 }, { -52778, 10, -4 }, { 5719, 10, -4 }, { 5951, 10, -4 }, { -6409, 10, -3 }, { -1679, 10, -3 }, { -2064, 10, -3 }, { 17698, 10, -4 }, { 1768, 10, -3 }, { -2594, 10, -4 }, { -1933, 10, -4 }, { 5864, 10, -4 }, { 30944, 10, -4 }, { 31165, 10, -4 }, { 21646, 10, -4 }, { 23719, 10, -4 }, { 4292, 10, -4 }, { 12498, 10, -4 }, { -4802, 10, -4 }, { 29871, 10, -4 }, { 31607, 10, -4 }, { -25295, 10, -4 }, { 43091, 10, -4 }, { 42702, 10, -4 }, { 46912, 10, -4 }, { 48231, 10, -4 }, { 55458, 10, -4 }, { 66863, 10, -4 }, { 56859, 10, -4 } }, y { { 19273, 10, -4 }, { -659, 10, -3 }, { -27383, 10, -4 }, { 20298, 10, -4 }, { 25385, 10, -4 }, { 1934, 10, -3 }, { 5247, 10, -4 }, { 21885, 10, -4 }, { 5986, 10, -4 }, { 12488, 10, -4 }, { 21721, 10, -4 }, { -6077, 10, -4 }, { 20039, 10, -4 }, { 22134, 10, -4 }, { -1561, 10, -3 }, { -27332, 10, -4 }, { 20138, 10, -4 }, { -27867, 10, -4 }, { -28473, 10, -4 }, { 21906, 10, -4 }, { -28209, 10, -4 }, { -40999, 10, -4 }, { -24121, 10, -4 }, { 20246, 10, -4 }, { -24491, 10, -4 }, { -21125, 10, -4 }, { 2219, 10, -3 }, { 26401, 10, -4 }, { 4237, 10, -4 }, { 32368, 10, -4 }, { 12475, 10, -4 }, { 4982, 10, -4 }, { 18042, 10, -4 }, { 31901, 10, -4 }, { 14925, 10, -4 }, { -6334, 10, -4 }, { 27236, 10, -4 }, { 10044, 10, -4 }, { 20828, 10, -4 }, { 32235, 10, -4 }, { 15065, 10, -4 }, { -5258, 10, -4 }, { -1513, 10, -3 }, { -36458, 10, -4 }, { 10102, 10, -4 }, { 27327, 10, -4 }, { -36469, 10, -4 }, { -19041, 10, -4 }, { -19639, 10, -4 }, { 3185, 10, -3 }, { 1458, 10, -3 }, { -21034, 10, -4 }, { -38026, 10, -4 }, { -50031, 10, -4 }, { -42317, 10, -4 }, { -40348, 10, -4 }, { -14009, 10, -4 }, { -30782, 10, -4 }, { -35431, 10, -4 }, { 10228, 10, -4 }, { 27471, 10, -4 }, { -17434, 10, -4 }, { -34469, 10, -4 }, { -11106, 10, -4 }, { -21442, 10, -4 }, { -28288, 10, -4 } }, z { { -18594, 10, -4 }, { 16644, 10, -4 }, { -17422, 10, -4 }, { 6609, 10, -4 }, { -13041, 10, -4 }, { 3189, 10, -4 }, { 9289, 10, -4 }, { -4695, 10, -4 }, { 1335, 10, -3 }, { 1383, 10, -4 }, { -4578, 10, -4 }, { -83, 10, -4 }, { 4394, 10, -4 }, { -3514, 10, -4 }, { 254, 10, -3 }, { -6188, 10, -4 }, { 5329, 10, -4 }, { -11217, 10, -4 }, { -83, 10, -4 }, { -2658, 10, -4 }, { -5921, 10, -4 }, { 8438, 10, -4 }, { 4245, 10, -4 }, { 6212, 10, -4 }, { -1497, 10, -4 }, { 8716, 10, -4 }, { -847, 10, -4 }, { 11644, 10, -4 }, { 18377, 10, -4 }, { -3612, 10, -4 }, { 22146, 10, -4 }, { -5796, 10, -4 }, { 4692, 10, -4 }, { -8672, 10, -4 }, { -13149, 10, -4 }, { -9472, 10, -4 }, { 12658, 10, -4 }, { 8852, 10, -4 }, { -22713, 10, -4 }, { -7785, 10, -4 }, { -11896, 10, -4 }, { 18269, 10, -4 }, { 12063, 10, -4 }, { -609, 10, -4 }, { 9749, 10, -4 }, { 13608, 10, -4 }, { -17946, 10, -4 }, { -175, 10, -2 }, { 6319, 10, -4 }, { -7289, 10, -4 }, { -10818, 10, -4 }, { -14219, 10, -4 }, { -10173, 10, -4 }, { 2248, 10, -4 }, { 15868, 10, -4 }, { 14032, 10, -4 }, { 7912, 10, -4 }, { 12934, 10, -4 }, { -22563, 10, -4 }, { 10667, 10, -4 }, { 14457, 10, -4 }, { -986, 10, -3 }, { -5568, 10, -4 }, { 12841, 10, -4 }, { 4059, 10, -4 }, { 16992, 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 "031C6A1600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 407956, 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 { 76206, 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 { "1100329 8 18339919317007446582", "11513181 2 18130790092402232334", "11524674 6 18131074878276195869", "12422481 6 18265591283324375506", "13402501 40 18267021643987056250", "14866123 147 18196656422014988211", "15081414 286 18054798286434867846", "16112460 7 18271537407489122304", "16719943 64 18338517572667340672", "167882 2 18265606586113950637", "20721686 56 18408044022018555515", "20764821 26 18339062831661214390", "20771845 165 18043240250479779829", "21344244 246 18339067260347334389", "21585483 110 18336823078824664525", "23559900 14 18264200310256981897", "3027735 51 18125424557188710183", "338550 245 18335422387743705876", "508706 21 18196101160237493966", "5265222 85 18120949549011598604", "7288768 16 18040715926131780818" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5263, 10, -1 }, { 1424, 10, -2 }, { 548, 10, -2 }, { 123, 10, -2 }, { 878, 10, -2 }, { 305, 10, -2 }, { 16, 10, -2 }, { -86, 10, -1 }, { -217, 10, -2 }, { 503, 10, -2 }, { 73, 10, -2 }, { -97, 10, -2 }, { 2, 10, -1 }, { -39, 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 { 1019323, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3183, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 207, 145, 153, 116, 25, 206, 98, 125, 151, 113, 39, 155, 192, 130, 135, 33, 82, 71, 28, 49, 69, 248, 204, 132, 129, 193, 202, 40, 73, 27, 65, 240, 205, 111, 247, 239, 229, 45, 64, 245, 85, 223, 235, 173, 67, 194, 154, 24, 169, 58, 12, 178, 54, 18, 22, 31, 97, 209, 160, 138, 139, 198, 183, 220, 92, 228, 53, 211, 133, 131, 244, 63, 165, 55, 21, 104, 66, 122, 163, 185, 174, 43, 44, 166, 230, 181, 231, 142, 200, 99, 162, 90, 147, 136, 195, 222, 171, 210, 118, 29, 95, 68, 30, 51, 216, 126, 190, 241, 60, 102, 179, 215, 47, 83, 79, 234, 226, 237, 124, 100, 140, 225, 251, 208, 144, 246, 141, 15, 9, 137, 224, 115, 172, 213, 120, 37, 161, 106, 84, 249, 48, 36, 188, 74, 61, 32, 10, 159, 57, 70, 26, 149, 127, 108, 214, 152, 107, 23, 109, 218, 233, 38, 199, 164, 46, 232, 59, 105, 143, 227, 146, 11, 101, 50, 19, 4, 91, 150, 158, 217, 219, 20, 197, 42, 86, 157, 243, 176, 148, 41, 203, 16, 110, 103, 7, 236, 184, 119, 189, 156, 187, 221, 94, 77, 114, 242, 8, 5, 175, 191, 238, 87, 96, 93, 52, 180, 186, 177, 168, 121, 123, 35, 80, 34, 134, 13, 62, 117, 6, 88, 128, 72, 170, 167, 56, 182, 89, 196, 3, 76, 250, 112, 78, 14, 81, 2, 75, 212, 17, 201 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "18", "1 -0.68", "12 -0.29", "15 -0.29", "16 0.42", "2 -0.68", "24 -0.11", "27 0.91", "3 -0.68", "36 0.15", "39 0.4", "4 -0.9", "42 0.4", "43 0.15", "5 -0.9", "59 0.4", "7 0.14", "8 0.28", "9 0.28" } }, { 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 { 15, 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 { "15", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 22 hydrophobe", "1 26 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 11 13 14 hydrophobe", "3 17 20 24 hydrophobe", "3 4 5 27 anion", "5 18 19 21 23 25 hydrophobe", "5 6 7 8 9 10 rings" } } }, count { heavy-atom 27, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }