PC-Compounds ::= { { id { id cid 69896118 }, 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 }, element { i, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 20, 16, 6, 8, 30, 10, 16, 35, 9, 19, 7, 26, 27, 9, 28, 29, 11, 12, 15, 13, 14, 13, 31, 14, 32, 33, 34, 18, 36, 17, 20, 21, 22, 37, 22, 38, 23, 24, 39, 40, 25, 41, 25, 42, 43 }, order { single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -44651, 10, -4 }, { -3297, 10, -3 }, { 2952, 10, -3 }, { -25986, 10, -4 }, { 58708, 10, -4 }, { 36227, 10, -4 }, { 51145, 10, -4 }, { 15581, 10, -4 }, { 58223, 10, -4 }, { -11986, 10, -4 }, { 9666, 10, -4 }, { 7713, 10, -4 }, { -4117, 10, -4 }, { -6071, 10, -4 }, { 6377, 10, -3 }, { -35453, 10, -4 }, { -49296, 10, -4 }, { 70232, 10, -4 }, { 65069, 10, -4 }, { -55182, 10, -4 }, { -56707, 10, -4 }, { 70939, 10, -4 }, { -68478, 10, -4 }, { -70005, 10, -4 }, { -75891, 10, -4 }, { 34932, 10, -4 }, { 3211, 10, -3 }, { 52533, 10, -4 }, { 55923, 10, -4 }, { 34785, 10, -4 }, { 15689, 10, -4 }, { 11915, 10, -4 }, { -8601, 10, -4 }, { -11486, 10, -4 }, { -29477, 10, -4 }, { 63149, 10, -4 }, { 74704, 10, -4 }, { 6534, 10, -3 }, { -52253, 10, -4 }, { 75924, 10, -4 }, { -73289, 10, -4 }, { -75776, 10, -4 }, { -86244, 10, -4 } }, y { { -2838, 10, -3 }, { 7155, 10, -4 }, { 9624, 10, -4 }, { 1319, 10, -4 }, { 588, 10, -4 }, { 14233, 10, -4 }, { 16221, 10, -4 }, { 7543, 10, -4 }, { 3471, 10, -4 }, { 3414, 10, -4 }, { 3023, 10, -4 }, { 9998, 10, -4 }, { 959, 10, -4 }, { 7933, 10, -4 }, { -4495, 10, -4 }, { 3205, 10, -4 }, { 449, 10, -4 }, { -16168, 10, -4 }, { -10839, 10, -4 }, { -12088, 10, -4 }, { 10982, 10, -4 }, { -19473, 10, -4 }, { -14093, 10, -4 }, { 8978, 10, -4 }, { -3559, 10, -4 }, { 7059, 10, -4 }, { 23877, 10, -4 }, { 23564, 10, -4 }, { 20519, 10, -4 }, { 7907, 10, -4 }, { 1069, 10, -4 }, { 135, 10, -2 }, { -2567, 10, -4 }, { 10044, 10, -4 }, { -1946, 10, -4 }, { -1839, 10, -4 }, { -22682, 10, -4 }, { -12964, 10, -4 }, { 20809, 10, -4 }, { -28523, 10, -4 }, { -23771, 10, -4 }, { 17179, 10, -4 }, { -5118, 10, -4 } }, z { { 11152, 10, -4 }, { 16772, 10, -4 }, { -2673, 10, -4 }, { -4857, 10, -4 }, { -10636, 10, -4 }, { 9089, 10, -4 }, { 6448, 10, -4 }, { -3225, 10, -4 }, { 2562, 10, -4 }, { -4312, 10, -4 }, { -1502, 10, -3 }, { 8029, 10, -4 }, { -15564, 10, -4 }, { 7484, 10, -4 }, { 12451, 10, -4 }, { 5286, 10, -4 }, { 1619, 10, -4 }, { 854, 10, -3 }, { -14058, 10, -4 }, { 3269, 10, -4 }, { -3737, 10, -4 }, { -4948, 10, -4 }, { -436, 10, -4 }, { -7443, 10, -4 }, { -5793, 10, -4 }, { 17288, 10, -4 }, { 12303, 10, -4 }, { -1597, 10, -4 }, { 1534, 10, -3 }, { -11168, 10, -4 }, { -23856, 10, -4 }, { 1741, 10, -3 }, { -24817, 10, -4 }, { 16595, 10, -4 }, { -13846, 10, -4 }, { 2295, 10, -3 }, { 15988, 10, -4 }, { -24694, 10, -4 }, { -508, 10, -3 }, { -8226, 10, -4 }, { 741, 10, -4 }, { -11614, 10, -4 }, { -8681, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042A87B600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 854717, 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 { 45671, 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 { "10 15 17275099561667655184", "10299344 5 17530683195200985386", "10883706 142 11095883757325219684", "10906281 52 14707208769084823129", "11211813 74 13190341283442781134", "11315181 36 18202004365542930337", "11524674 6 18130785681286202607", "11638347 137 18342177778394379779", "117089 54 17842570539995822478", "11719270 70 17917713495971020558", "125118 31 9223239550278664678", "13073987 5 12103579566901205861", "13533116 47 18131350817831053744", "13782708 43 18409448128278937426", "13885169 127 18335416842455798805", "13914758 101 18341050727156987145", "14251764 18 14405181781046017568", "14344974 204 18195247956622166311", "14347424 109 18059850680436000368", "14461889 52 11671776092029276492", "14849402 71 12607109755589099923", "15064981 113 17895182300090835783", "15131766 46 17980755258071305444", "15183329 4 14201396083972074670", "15301273 46 18261106374498150684", "15352257 5 18259984872954752338", "15419008 91 18264749073764995980", "15461852 350 14562531808841578947", "16994733 274 10591769778844228447", "1818759 1 17167869694996752387", "19377110 9 14476690688838395943", "20157964 124 9007061275534523632", "21150785 3 12468357946683511980", "21424621 283 11527957754564319268", "21521721 280 11386368131897524108", "21781055 127 17968956171644904477", "21792934 111 16630525111974579729", "23522609 53 16081940217640477516", "23559900 14 18264765635828257137", "23576562 1 13624108568351480787", "335352 9 14779264229335757735", "34797466 226 16805606984564260260", "397830 11 18196929096323985616", "4325135 7 13406793316325238622", "445580 37 16443620204116120717", "5085150 59 18411421726198269383", "5104073 3 16271071778405436978", "5758199 1 13470691459921362365", "59755656 215 18260828180855458883", "6081469 158 18412538813306500221", "6328613 192 13623532359311231885", "6441014 3 16691911714043709270", "9831232 110 18260267434922159766" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50561, 10, -2 }, { 2469, 10, -2 }, { 202, 10, -2 }, { 136, 10, -2 }, { 86, 10, -1 }, { 166, 10, -2 }, { 1, 10, -1 }, { 923, 10, -2 }, { 187, 10, -2 }, { -6, 10, -1 }, { -45, 10, -2 }, { 109, 10, -2 }, { 0, 10, 0 }, { 143, 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 { 1064756, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2862, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 205, 160, 181, 105, 58, 214, 27, 141, 173, 88, 18, 131, 152, 41, 183, 177, 130, 134, 163, 199, 72, 65, 153, 2, 190, 87, 184, 189, 209, 73, 211, 120, 38, 44, 43, 194, 176, 75, 219, 170, 129, 182, 83, 140, 166, 39, 202, 102, 143, 159, 7, 104, 192, 97, 77, 187, 76, 90, 17, 139, 59, 195, 215, 51, 14, 172, 179, 149, 150, 10, 128, 22, 36, 220, 133, 92, 112, 193, 162, 175, 64, 208, 46, 147, 78, 165, 49, 167, 103, 28, 119, 101, 197, 35, 142, 80, 161, 98, 60, 210, 13, 218, 84, 114, 8, 113, 111, 96, 136, 115, 99, 67, 127, 25, 201, 56, 20, 6, 54, 132, 23, 91, 33, 203, 32, 123, 81, 110, 107, 55, 11, 71, 196, 12, 125, 135, 155, 216, 156, 48, 62, 180, 207, 15, 126, 148, 100, 74, 34, 137, 29, 144, 116, 66, 186, 174, 5, 151, 69, 31, 47, 117, 168, 82, 3, 145, 138, 200, 108, 124, 212, 198, 4, 154, 146, 158, 89, 9, 68, 169, 16, 19, 171, 164, 206, 79, 188, 204, 30, 85, 109, 121, 61, 24, 70, 122, 178, 26, 42, 213, 157, 63, 52, 94, 50, 106, 40, 185, 53, 93, 37, 217, 95, 191, 45, 118, 57, 21, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 0.12", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.54", "17 0.09", "18 -0.15", "19 0.16", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.87", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.62", "6 0.37", "7 0.14", "8 0.1", "9 0.17" } }, { 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 { 7, 10, 0 } }, { 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 17 20 21 23 24 25 rings", "6 5 9 15 18 19 22 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 25, 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 4 } } }