PC-Compound ::= { id { id cid 4486483 }, 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 }, element { 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, 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 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 25, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 11, 24, 27, 26, 28, 7, 7, 11, 14, 37, 21, 9, 10, 11, 29, 12, 13, 30, 15, 16, 31, 32, 33, 34, 35, 36, 17, 38, 39, 19, 40, 20, 41, 18, 42, 43, 22, 23, 21, 44, 21, 45, 24, 46, 25, 47, 26, 26, 48, 49, 50, 51, 52, 53, 54 }, order { double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 29, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 21396, 10, -4 }, { -53702, 10, -4 }, { -41009, 10, -4 }, { 11938, 10, -4 }, { 21033, 10, -4 }, { 3752, 10, -4 }, { 17313, 10, -4 }, { 25177, 10, -4 }, { 40144, 10, -4 }, { 23073, 10, -4 }, { 16842, 10, -4 }, { 41594, 10, -4 }, { 48399, 10, -4 }, { -6084, 10, -4 }, { 27126, 10, -4 }, { 17109, 10, -4 }, { -13752, 10, -4 }, { -21046, 10, -4 }, { 25213, 10, -4 }, { 15196, 10, -4 }, { 19248, 10, -4 }, { -34159, 10, -4 }, { -14677, 10, -4 }, { -40902, 10, -4 }, { -2142, 10, -3 }, { -34532, 10, -4 }, { -59483, 10, -4 }, { -33789, 10, -4 }, { 21306, 10, -4 }, { 44536, 10, -4 }, { 52166, 10, -4 }, { 3697, 10, -3 }, { 3702, 10, -3 }, { 58798, 10, -4 }, { 4856, 10, -3 }, { 44346, 10, -4 }, { 792, 10, -4 }, { -1095, 10, -4 }, { -12926, 10, -4 }, { 31786, 10, -4 }, { 1389, 10, -3 }, { -6859, 10, -4 }, { -20904, 10, -4 }, { 28491, 10, -4 }, { 10502, 10, -4 }, { -38576, 10, -4 }, { -4537, 10, -4 }, { -15878, 10, -4 }, { -69666, 10, -4 }, { -54151, 10, -4 }, { -60355, 10, -4 }, { -25009, 10, -4 }, { -31247, 10, -4 }, { -40439, 10, -4 } }, y { { -28411, 10, -4 }, { -6071, 10, -4 }, { 18339, 10, -4 }, { 47296, 10, -4 }, { 44126, 10, -4 }, { -25674, 10, -4 }, { 39835, 10, -4 }, { -15549, 10, -4 }, { -19829, 10, -4 }, { -84, 10, -3 }, { -24, 10, -1 }, { -34795, 10, -4 }, { -11921, 10, -4 }, { -32948, 10, -4 }, { 4156, 10, -4 }, { 7642, 10, -4 }, { -23984, 10, -4 }, { -12725, 10, -4 }, { 17632, 10, -4 }, { 21118, 10, -4 }, { 26113, 10, -4 }, { -14562, 10, -4 }, { -475, 10, -4 }, { -4152, 10, -4 }, { 9936, 10, -4 }, { 8096, 10, -4 }, { -18882, 10, -4 }, { 30529, 10, -4 }, { -17457, 10, -4 }, { -18119, 10, -4 }, { -37631, 10, -4 }, { -41093, 10, -4 }, { -37255, 10, -4 }, { -15363, 10, -4 }, { -1241, 10, -4 }, { -13102, 10, -4 }, { -21538, 10, -4 }, { -40965, 10, -4 }, { -37588, 10, -4 }, { -2281, 10, -4 }, { 389, 10, -3 }, { -19755, 10, -4 }, { -30045, 10, -4 }, { 21172, 10, -4 }, { 27426, 10, -4 }, { -24305, 10, -4 }, { 1117, 10, -4 }, { 19185, 10, -4 }, { -1863, 10, -3 }, { -268, 10, -2 }, { -20959, 10, -4 }, { 29191, 10, -4 }, { 35045, 10, -4 }, { 37548, 10, -4 } }, z { { -13482, 10, -4 }, { 5901, 10, -4 }, { 9863, 10, -4 }, { 2806, 10, -4 }, { -16921, 10, -4 }, { 1339, 10, -4 }, { -5732, 10, -4 }, { 6794, 10, -4 }, { 6769, 10, -4 }, { 346, 10, -3 }, { -2946, 10, -4 }, { 9925, 10, -4 }, { 17021, 10, -4 }, { -6337, 10, -4 }, { -8917, 10, -4 }, { 1279, 10, -3 }, { -16028, 10, -4 }, { -9118, 10, -4 }, { -11965, 10, -4 }, { 9743, 10, -4 }, { -2635, 10, -4 }, { -473, 10, -3 }, { -7127, 10, -4 }, { 165, 10, -3 }, { -747, 10, -4 }, { 3642, 10, -4 }, { 3478, 10, -4 }, { 11504, 10, -4 }, { 16909, 10, -4 }, { -3143, 10, -4 }, { 10412, 10, -4 }, { 2276, 10, -4 }, { 19571, 10, -4 }, { 17128, 10, -4 }, { 1464, 10, -3 }, { 27128, 10, -4 }, { 10132, 10, -4 }, { -11889, 10, -4 }, { 852, 10, -4 }, { -16325, 10, -4 }, { 22466, 10, -4 }, { -23455, 10, -4 }, { -2173, 10, -3 }, { -21705, 10, -4 }, { 17248, 10, -4 }, { -6535, 10, -4 }, { -10656, 10, -4 }, { 402, 10, -4 }, { 7497, 10, -4 }, { 885, 10, -3 }, { -7241, 10, -4 }, { 17918, 10, -4 }, { 1854, 10, -4 }, { 16645, 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 "0044755300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 878113, 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 { 50833, 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 { "10006869 2 17907578382428317143", "11014199 57 18339929195068159337", "12422481 6 17693649325662990570", "12553582 1 18411975832871011356", "12633257 1 18117003174134973299", "12978246 48 18342738516233785675", "13140716 1 17978786040886388994", "13533116 47 18260832648396815883", "13583140 156 17968926501800008855", "14955137 171 18410294670976489242", "15003188 8 17981032029762453145", "151778 21 18339084920567143725", "17980427 23 17985524862371029646", "18785283 64 18335983180874757058", "19319366 153 17978515561258409005", "20465049 17 18195550274567457030", "20739085 24 18410572851892008402", "21033648 29 17559090117487320915", "23558518 356 18339353184177550699", "23559900 14 18338223904679695793", "238 59 18336277841347838657", "238918 7 17333925353235183557", "338550 245 18342175566253847595", "350125 39 18412543210893750231", "392239 28 18336274509298171395", "4409770 3 17469307150674472460", "474144 1 18336837454207025372", "5047190 48 17908426844811855840", "5048184 11 18050570943440816733", "5312544 6 18267024049738200879", "7097593 13 18411411834597507380", "9981440 41 17471277922240540512" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53692, 10, -2 }, { 968, 10, -2 }, { 561, 10, -2 }, { 138, 10, -2 }, { 893, 10, -2 }, { 514, 10, -2 }, { 12, 10, -2 }, { -468, 10, -2 }, { -385, 10, -2 }, { -356, 10, -2 }, { 109, 10, -2 }, { -74, 10, -2 }, { 18, 10, -2 }, { -231, 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 { 1121654, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3052, 10, -1 } } } } }, 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 { 2, 12, 17, 231, 163, 103, 184, 205, 149, 86, 178, 120, 21, 9, 213, 110, 18, 211, 119, 225, 179, 226, 190, 63, 78, 135, 143, 192, 236, 94, 160, 186, 48, 185, 169, 233, 20, 26, 51, 156, 210, 101, 129, 228, 30, 189, 89, 161, 121, 98, 202, 68, 113, 187, 152, 182, 188, 28, 43, 124, 117, 15, 127, 41, 148, 197, 146, 126, 128, 177, 100, 81, 10, 118, 62, 153, 204, 83, 123, 200, 122, 37, 47, 80, 42, 67, 172, 87, 139, 214, 237, 49, 76, 215, 170, 102, 198, 134, 91, 33, 217, 1, 44, 39, 77, 155, 8, 65, 203, 38, 158, 171, 109, 201, 229, 183, 90, 195, 144, 209, 108, 165, 31, 66, 50, 22, 154, 224, 150, 133, 13, 167, 35, 105, 60, 92, 111, 71, 208, 55, 151, 84, 57, 27, 7, 104, 3, 173, 194, 14, 216, 58, 88, 232, 223, 64, 196, 131, 59, 69, 234, 199, 25, 142, 106, 36, 147, 114, 174, 222, 54, 221, 125, 219, 107, 168, 212, 29, 130, 79, 6, 227, 181, 96, 32, 141, 175, 99, 75, 162, 136, 73, 72, 112, 180, 157, 23, 46, 206, 164, 19, 159, 61, 45, 218, 138, 74, 93, 24, 235, 132, 191, 53, 11, 95, 207, 16, 85, 40, 34, 230, 145, 97, 116, 70, 176, 5, 115, 4, 56, 220, 193, 140, 137, 82, 166, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.57", "10 -0.14", "11 0.57", "14 0.3", "15 -0.15", "16 -0.15", "17 0.14", "18 -0.14", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.13", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 0.08", "27 0.28", "28 0.28", "3 -0.36", "37 0.37", "4 -0.52", "40 0.15", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.52", "6 -0.73", "7 0.91", "8 0.2" } }, { 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 { 1, 10, 1 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "3 9 12 13 hydrophobe", "6 10 15 16 19 20 21 rings", "6 18 22 23 24 25 26 rings" } } }, count { heavy-atom 28, 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 } }