PC-Compounds ::= { { id { id cid 60555138 }, 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 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 10, 14, 24, 8, 14, 37, 10, 11, 38, 24, 25, 50, 28, 34, 9, 10, 36, 12, 13, 15, 19, 17, 39, 18, 40, 20, 16, 41, 22, 24, 21, 42, 21, 43, 23, 44, 26, 27, 45, 23, 46, 47, 28, 48, 49, 29, 51, 30, 52, 32, 31, 53, 31, 54, 55, 33, 56, 35, 57, 35, 58, 59 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 10, below 36, 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, 55, 56, 57, 58, 59 }, conformers { { x { { -19803, 10, -4 }, { -4062, 10, -3 }, { 55687, 10, -4 }, { -36557, 10, -4 }, { -1631, 10, -4 }, { 46614, 10, -4 }, { 75417, 10, -4 }, { -23238, 10, -4 }, { -23364, 10, -4 }, { -14916, 10, -4 }, { 9011, 10, -4 }, { -13594, 10, -4 }, { -33249, 10, -4 }, { -44491, 10, -4 }, { 21828, 10, -4 }, { 32313, 10, -4 }, { -13708, 10, -4 }, { -33365, 10, -4 }, { 6677, 10, -4 }, { -57782, 10, -4 }, { -23594, 10, -4 }, { 29981, 10, -4 }, { 17162, 10, -4 }, { 45678, 10, -4 }, { 59151, 10, -4 }, { -68009, 10, -4 }, { -60298, 10, -4 }, { 64937, 10, -4 }, { -80754, 10, -4 }, { -73041, 10, -4 }, { -8327, 10, -3 }, { 59417, 10, -4 }, { 65014, 10, -4 }, { 80593, 10, -4 }, { 75807, 10, -4 }, { -19019, 10, -4 }, { -40401, 10, -4 }, { 937, 10, -4 }, { -584, 10, -3 }, { -40908, 10, -4 }, { 23404, 10, -4 }, { -61, 10, -2 }, { -4104, 10, -3 }, { -2957, 10, -4 }, { -23679, 10, -4 }, { 38001, 10, -4 }, { 15351, 10, -4 }, { 57343, 10, -4 }, { 66211, 10, -4 }, { 3821, 10, -3 }, { -66266, 10, -4 }, { -52559, 10, -4 }, { -88721, 10, -4 }, { -74989, 10, -4 }, { -93189, 10, -4 }, { 50996, 10, -4 }, { 60974, 10, -4 }, { 88991, 10, -4 }, { 80328, 10, -4 } }, y { { 13653, 10, -4 }, { -9836, 10, -4 }, { 21922, 10, -4 }, { 867, 10, -4 }, { 5896, 10, -4 }, { 13069, 10, -4 }, { -2885, 10, -4 }, { -4369, 10, -4 }, { -17369, 10, -4 }, { 6277, 10, -4 }, { 14152, 10, -4 }, { -27019, 10, -4 }, { -19715, 10, -4 }, { -2242, 10, -4 }, { 12321, 10, -4 }, { 20462, 10, -4 }, { -39016, 10, -4 }, { -31713, 10, -4 }, { 24124, 10, -4 }, { 3637, 10, -4 }, { -41362, 10, -4 }, { 30437, 10, -4 }, { 32268, 10, -4 }, { 1856, 10, -3 }, { 10786, 10, -4 }, { -2782, 10, -4 }, { 15707, 10, -4 }, { -2684, 10, -4 }, { 2869, 10, -4 }, { 21359, 10, -4 }, { 1494, 10, -3 }, { -14005, 10, -4 }, { -26326, 10, -4 }, { -1504, 10, -3 }, { -2694, 10, -3 }, { -6188, 10, -4 }, { 6539, 10, -4 }, { -1058, 10, -4 }, { -25327, 10, -4 }, { -12346, 10, -4 }, { 4258, 10, -4 }, { -4653, 10, -3 }, { -33529, 10, -4 }, { 26188, 10, -4 }, { -507, 10, -2 }, { 36918, 10, -4 }, { 40051, 10, -4 }, { 11664, 10, -4 }, { 1869, 10, -3 }, { 10958, 10, -4 }, { -12214, 10, -4 }, { 21203, 10, -4 }, { -2131, 10, -4 }, { 30795, 10, -4 }, { 19348, 10, -4 }, { -13418, 10, -4 }, { -35433, 10, -4 }, { -14976, 10, -4 }, { -36433, 10, -4 } }, z { { -16631, 10, -4 }, { 21225, 10, -4 }, { -8559, 10, -4 }, { 1059, 10, -4 }, { -3955, 10, -4 }, { 10858, 10, -4 }, { 5902, 10, -4 }, { -966, 10, -4 }, { -868, 10, -3 }, { -8114, 10, -4 }, { -8295, 10, -4 }, { -6238, 10, -4 }, { -18237, 10, -4 }, { 12164, 10, -4 }, { -3109, 10, -4 }, { -7391, 10, -4 }, { -13353, 10, -4 }, { -25353, 10, -4 }, { -17763, 10, -4 }, { 12635, 10, -4 }, { -22911, 10, -4 }, { -1686, 10, -3 }, { -22045, 10, -4 }, { -1984, 10, -4 }, { 17678, 10, -4 }, { 19618, 10, -4 }, { 6114, 10, -4 }, { 1444, 10, -3 }, { 20079, 10, -4 }, { 6575, 10, -4 }, { 13557, 10, -4 }, { 20214, 10, -4 }, { 1702, 10, -3 }, { 3033, 10, -4 }, { 8275, 10, -4 }, { 9002, 10, -4 }, { -6428, 10, -4 }, { 3014, 10, -4 }, { 1184, 10, -4 }, { -20483, 10, -4 }, { 4006, 10, -4 }, { -11453, 10, -4 }, { -3282, 10, -3 }, { -22203, 10, -4 }, { -28456, 10, -4 }, { -20294, 10, -4 }, { -29403, 10, -4 }, { 28448, 10, -4 }, { 14883, 10, -4 }, { 16129, 10, -4 }, { 2473, 10, -3 }, { 837, 10, -4 }, { 25511, 10, -4 }, { 1561, 10, -4 }, { 13929, 10, -4 }, { 27027, 10, -4 }, { 21338, 10, -4 }, { -3837, 10, -4 }, { 5643, 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 "039BFF8200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1033247, 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 { 55824, 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 { "10319688 67 17561082510218942747", "10622 236 17908682266643829814", "10677351 27 18040436633641845950", "11135926 11 17533215517390175556", "11331351 85 18407755928909347996", "11387372 6 17023190457049678835", "12107183 9 18411420626464413332", "12144603 126 18410017667677821444", "12373685 5 16272201968757755885", "12422481 6 18410011052800223494", "13673619 4 14923943470565397461", "13782708 43 14852154191613745681", "15064986 96 18338812143021085643", "15320294 125 18412825776385797100", "15392192 29 18260548948838276210", "15669420 48 12901553451333522084", "15684393 108 17022908918023153510", "16993089 31 16877657968136115451", "16994733 274 15267071303114726897", "19246450 95 18340767027535098269", "19301679 30 18115028507255321940", "19303781 99 17532070745613201562", "20554085 129 17203611467376756379", "21049683 271 9943516389799868267", "255183 313 18341611538723091029", "312425 54 18131058381955197170", "335507 130 18040713689418930108", "3552219 110 12973892464244633013", "3918712 181 10519686896819712858", "44880168 125 18339066121912202334", "563151 248 18412262839444183595", "57527293 21 18340201990517261132", "57816373 69 18343015589317358972", "6058803 2 17978793733251996661", "6679774 75 18188505626149173350", "6691757 9 17918270970194463015" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68275, 10, -2 }, { 2475, 10, -2 }, { 452, 10, -2 }, { 254, 10, -2 }, { 724, 10, -2 }, { 33, 10, -1 }, { 25, 10, -2 }, { 5, 10, -2 }, { -2165, 10, -2 }, { 134, 10, -2 }, { 376, 10, -2 }, { -121, 10, -2 }, { 66, 10, -2 }, { -59, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1482485, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3681, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 65, 200, 59, 84, 38, 69, 168, 43, 144, 136, 90, 116, 211, 120, 206, 66, 63, 46, 141, 132, 209, 18, 176, 22, 82, 71, 113, 74, 217, 83, 86, 172, 61, 161, 179, 110, 123, 97, 142, 53, 62, 181, 77, 156, 34, 6, 54, 186, 216, 67, 140, 201, 50, 27, 41, 165, 8, 70, 29, 203, 4, 190, 115, 185, 193, 51, 183, 101, 64, 180, 103, 207, 205, 100, 130, 129, 138, 159, 173, 124, 135, 57, 213, 208, 139, 171, 17, 128, 91, 42, 13, 147, 32, 75, 20, 33, 31, 117, 160, 196, 212, 152, 58, 52, 178, 198, 170, 49, 214, 106, 55, 199, 204, 79, 111, 45, 151, 195, 126, 37, 60, 155, 192, 137, 35, 164, 96, 30, 169, 194, 163, 202, 210, 119, 143, 146, 36, 7, 24, 68, 166, 148, 87, 88, 40, 56, 95, 157, 92, 9, 188, 182, 184, 108, 153, 11, 131, 99, 73, 145, 14, 122, 10, 72, 154, 104, 48, 19, 39, 1, 114, 16, 149, 125, 191, 121, 175, 107, 105, 15, 112, 158, 162, 109, 85, 93, 187, 81, 5, 134, 102, 44, 26, 94, 197, 167, 3, 177, 174, 150, 76, 215, 118, 28, 78, 189, 23, 133, 127, 80, 89, 21, 47, 25, 98, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "56", "1 -0.57", "10 0.57", "11 0.12", "12 -0.15", "13 -0.15", "14 0.54", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.54", "25 0.44", "26 -0.15", "27 -0.15", "28 0.17", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.16", "35 -0.15", "37 0.37", "38 0.37", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.55", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "7 -0.62", "8 0.5", "9 -0.14" } }, { 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 { 11, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 11 15 16 19 22 23 rings", "6 20 26 27 29 30 31 rings", "6 7 28 32 33 34 35 rings", "6 9 12 13 17 18 21 rings" } } }, count { heavy-atom 35, 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 12 } } }