PC-Compounds ::= { { id { id cid 92794 }, 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 }, element { o, o, o, o, o, 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, 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, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 14, 15, 15, 17, 11, 39, 12, 40, 13, 41, 16, 47, 18, 20, 25, 50, 23, 31, 53, 12, 13, 32, 14, 33, 15, 34, 16, 35, 36, 37, 38, 22, 24, 19, 26, 42, 23, 43, 44, 21, 22, 23, 25, 45, 25, 46, 27, 28, 29, 48, 30, 49, 31, 51, 31, 52 }, order { 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, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 11, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 5, top 15, bottom 11, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 2, bottom 13, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 7, top 19, bottom 26, below 42, parity clockwise, 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 }, conformers { { x { { -33268, 10, -4 }, { -25887, 10, -4 }, { -65711, 10, -4 }, { -57408, 10, -4 }, { -42357, 10, -4 }, { -25683, 10, -4 }, { 20001, 10, -4 }, { 379, 10, -4 }, { 25687, 10, -4 }, { 71931, 10, -4 }, { -52228, 10, -4 }, { -52568, 10, -4 }, { -44863, 10, -4 }, { -38596, 10, -4 }, { -31454, 10, -4 }, { -38873, 10, -4 }, { -13832, 10, -4 }, { 30306, 10, -4 }, { 35519, 10, -4 }, { 9564, 10, -4 }, { 1081, 10, -3 }, { -2746, 10, -4 }, { 24088, 10, -4 }, { -12612, 10, -4 }, { -282, 10, -4 }, { 41432, 10, -4 }, { 44519, 10, -4 }, { 48588, 10, -4 }, { 54771, 10, -4 }, { 58841, 10, -4 }, { 61933, 10, -4 }, { -47677, 10, -4 }, { -59577, 10, -4 }, { -51129, 10, -4 }, { -31756, 10, -4 }, { -24671, 10, -4 }, { -42573, 10, -4 }, { -45088, 10, -4 }, { -70145, 10, -4 }, { -51211, 10, -4 }, { -36814, 10, -4 }, { 25954, 10, -4 }, { 43183, 10, -4 }, { 39705, 10, -4 }, { -3556, 10, -4 }, { -21348, 10, -4 }, { -22472, 10, -4 }, { 39031, 10, -4 }, { 46257, 10, -4 }, { -8392, 10, -4 }, { 57133, 10, -4 }, { 64328, 10, -4 }, { 758, 10, -2 } }, y { { -139, 10, -4 }, { -9178, 10, -4 }, { 17303, 10, -4 }, { 26199, 10, -4 }, { 9122, 10, -4 }, { 4683, 10, -4 }, { -519, 10, -4 }, { -43479, 10, -4 }, { -38365, 10, -4 }, { 34519, 10, -4 }, { 16703, 10, -4 }, { 14434, 10, -4 }, { 5363, 10, -4 }, { 11151, 10, -4 }, { 2364, 10, -4 }, { 7699, 10, -4 }, { -13476, 10, -4 }, { -3157, 10, -4 }, { -17455, 10, -4 }, { -9376, 10, -4 }, { -22321, 10, -4 }, { -502, 10, -3 }, { -27062, 10, -4 }, { -26315, 10, -4 }, { -30801, 10, -4 }, { 6917, 10, -4 }, { 15999, 10, -4 }, { 7098, 10, -4 }, { 25275, 10, -4 }, { 16372, 10, -4 }, { 25462, 10, -4 }, { 26385, 10, -4 }, { 6317, 10, -4 }, { -363, 10, -3 }, { 19636, 10, -4 }, { 10883, 10, -4 }, { 1604, 10, -3 }, { -1102, 10, -4 }, { 245, 10, -2 }, { 3344, 10, -3 }, { 17112, 10, -4 }, { -1718, 10, -4 }, { -19434, 10, -4 }, { -19537, 10, -4 }, { 4941, 10, -4 }, { -32784, 10, -4 }, { -2684, 10, -4 }, { 15978, 10, -4 }, { 183, 10, -4 }, { -47639, 10, -4 }, { 3233, 10, -3 }, { 16432, 10, -4 }, { 33226, 10, -4 } }, z { { 5904, 10, -4 }, { -14299, 10, -4 }, { -12259, 10, -4 }, { 13961, 10, -4 }, { -28251, 10, -4 }, { 31882, 10, -4 }, { -5957, 10, -4 }, { 5418, 10, -4 }, { 8824, 10, -4 }, { -3806, 10, -4 }, { -7577, 10, -4 }, { 7537, 10, -4 }, { -14711, 10, -4 }, { 12852, 10, -4 }, { -8014, 10, -4 }, { 27708, 10, -4 }, { -9593, 10, -4 }, { 3692, 10, -4 }, { 237, 10, -3 }, { -5175, 10, -4 }, { -47, 10, -4 }, { -10099, 10, -4 }, { 437, 10, -3 }, { -4269, 10, -4 }, { 482, 10, -4 }, { 169, 10, -3 }, { 11812, 10, -4 }, { -10277, 10, -4 }, { 9963, 10, -4 }, { -12124, 10, -4 }, { -2006, 10, -4 }, { -9999, 10, -4 }, { 9846, 10, -4 }, { -15025, 10, -4 }, { 11471, 10, -4 }, { -9414, 10, -4 }, { 33738, 10, -4 }, { 29662, 10, -4 }, { -7448, 10, -4 }, { 12028, 10, -4 }, { -28189, 10, -4 }, { 13693, 10, -4 }, { 9947, 10, -4 }, { -754, 10, -3 }, { -1437, 10, -3 }, { -3935, 10, -4 }, { 26404, 10, -4 }, { 21191, 10, -4 }, { -18326, 10, -4 }, { 4858, 10, -4 }, { 17882, 10, -4 }, { -21505, 10, -4 }, { -12636, 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 "00016A7A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 990092, 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 { 91446, 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 { "10319926 262 15864350194918111470", "10670039 82 16702307810440494673", "11112241 14 18114183004335293761", "11621639 183 16661193750853302436", "12390115 104 18338521957882093758", "12422481 6 17240756290278037222", "12655364 74 15801626656396365436", "13540713 5 18265308729816170070", "13583140 156 15574978629002954126", "13878862 14 18118662366765945980", "13885169 86 18335988674291137188", "14251764 75 18411702079786608021", "14790565 3 18408884057761188244", "14840074 17 18411142428579885253", "14848178 5 10809341174155253816", "14848178 96 18412819205592223078", "14849402 71 18265613178783534250", "14931854 50 17489866033939609633", "14950920 106 15068616141101326788", "15183329 4 16200160893507244268", "15274700 21 18197222662393640747", "15320294 125 13045950088463610217", "15513586 35 17027422618485450036", "17913733 40 18260834782378318414", "21033648 29 17386282074642415685", "21033650 10 15769782329448032211", "21133410 62 18272104785585624321", "22122407 14 18124323701283942305", "23559900 14 16444768025394032183", "23845131 108 18333449846034343427", "249057 25 17845926317316228923", "2748736 6 18411691110836383588", "283562 15 18120928662353789247", "2838139 119 17917988391120980664", "312425 54 14201663239807993084", "3178227 256 18115589219747151298", "38570 142 18200890512481081302", "4258327 124 18116715312236075277", "437795 70 16702032993132929424", "469060 322 18043258027427875891", "474 4 18341608158072203483", "5080951 261 8573617225654169838", "5104073 3 18186512229158822194", "57724786 102 18339645516641116439", "5937810 71 17978526540123986436", "6034566 193 18262243338462150908", "6058803 2 18127105534401106687", "633830 44 18201721695790176431", "636775 72 17907573980909758392", "6608658 132 17489588927013237017", "6697151 62 17248895781242984479", "6712543 237 15285631101529479625", "7288768 16 18261115200719546547", "7970288 3 9439403536067688348" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57927, 10, -2 }, { 1624, 10, -2 }, { 421, 10, -2 }, { 198, 10, -2 }, { 453, 10, -2 }, { 324, 10, -2 }, { -75, 10, -2 }, { -2132, 10, -2 }, { 148, 10, -2 }, { 386, 10, -2 }, { -92, 10, -2 }, { -323, 10, -2 }, { -93, 10, -2 }, { -108, 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 { 1263112, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3112, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 122, 151, 221, 257, 217, 148, 199, 70, 125, 254, 119, 288, 281, 62, 212, 107, 140, 270, 8, 209, 4, 117, 245, 278, 120, 128, 231, 249, 165, 61, 235, 289, 202, 167, 77, 22, 246, 90, 274, 11, 21, 96, 263, 118, 197, 46, 253, 216, 273, 97, 135, 266, 10, 50, 64, 272, 5, 211, 207, 45, 184, 35, 220, 149, 57, 131, 191, 225, 248, 3, 105, 200, 59, 269, 182, 16, 264, 226, 142, 150, 206, 192, 187, 185, 136, 154, 29, 228, 284, 86, 79, 18, 99, 98, 48, 9, 137, 210, 110, 196, 233, 190, 138, 170, 174, 283, 286, 81, 160, 6, 60, 275, 251, 166, 161, 208, 129, 67, 14, 168, 205, 123, 247, 15, 36, 65, 121, 106, 162, 243, 55, 186, 204, 34, 177, 102, 80, 84, 241, 227, 25, 229, 78, 258, 198, 126, 7, 133, 38, 82, 20, 277, 237, 155, 19, 179, 130, 239, 37, 17, 103, 134, 240, 183, 230, 218, 234, 132, 280, 159, 157, 87, 23, 144, 1, 224, 47, 223, 124, 261, 164, 214, 104, 94, 188, 146, 58, 181, 256, 193, 108, 180, 41, 158, 88, 83, 30, 74, 178, 101, 44, 250, 75, 89, 232, 156, 175, 139, 69, 201, 282, 66, 259, 72, 109, 73, 76, 236, 172, 276, 113, 53, 40, 93, 42, 24, 268, 176, 213, 171, 92, 260, 91, 49, 28, 127, 152, 31, 222, 27, 116, 195, 26, 52, 111, 219, 54, 194, 114, 145, 143, 100, 279, 242, 147, 12, 262, 238, 51, 153, 285, 244, 215, 85, 271, 68, 56, 163, 33, 255, 112, 115, 267, 287, 39, 95, 13, 71, 63, 32, 203, 169, 43, 189, 141, 265, 173, 252 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.56", "10 -0.53", "11 0.28", "12 0.28", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "17 0.08", "18 0.42", "19 0.06", "2 -0.36", "20 0.08", "21 0.09", "22 -0.15", "23 0.42", "24 -0.15", "25 0.08", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.08", "39 0.4", "4 -0.68", "40 0.4", "41 0.4", "45 0.15", "46 0.15", "47 0.4", "48 0.15", "49 0.15", "5 -0.68", "50 0.45", "51 0.15", "52 0.15", "53 0.45", "6 -0.68", "7 -0.36", "8 -0.53", "9 -0.57" } }, { 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 { 58, 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 { "18", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "6 1 11 12 13 14 15 rings", "6 17 20 21 22 24 25 rings", "6 26 27 28 29 30 31 rings", "6 7 18 19 20 21 23 rings" } } }, count { heavy-atom 31, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }