PC-Compounds ::= { { id { id cid 55986403 }, 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 { f, o, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 17, 15, 8, 9, 33, 11, 18, 40, 15, 20, 42, 7, 8, 10, 9, 12, 14, 13, 15, 31, 32, 16, 21, 34, 17, 35, 19, 36, 37, 38, 39, 26, 27, 19, 22, 23, 41, 24, 25, 43, 44, 45, 24, 46, 25, 47, 48, 49, 28, 50, 29, 51, 30, 52, 30, 53, 54 }, order { single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 16, bottom 21, below 34, 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 { { -5638, 10, -3 }, { -14864, 10, -4 }, { -54874, 10, -4 }, { 47689, 10, -4 }, { -6085, 10, -4 }, { -4022, 10, -3 }, { -47659, 10, -4 }, { -44885, 10, -4 }, { -56785, 10, -4 }, { -29406, 10, -4 }, { 53181, 10, -4 }, { -47506, 10, -4 }, { -65803, 10, -4 }, { -40854, 10, -4 }, { -16009, 10, -4 }, { 56028, 10, -4 }, { -56466, 10, -4 }, { 34181, 10, -4 }, { -65466, 10, -4 }, { 7466, 10, -4 }, { 65541, 10, -4 }, { 29459, 10, -4 }, { 25544, 10, -4 }, { 16102, 10, -4 }, { 12188, 10, -4 }, { 54765, 10, -4 }, { 59916, 10, -4 }, { 57388, 10, -4 }, { 6254, 10, -3 }, { 61275, 10, -4 }, { -32402, 10, -4 }, { -27708, 10, -4 }, { -60121, 10, -4 }, { 46165, 10, -4 }, { -40553, 10, -4 }, { -72812, 10, -4 }, { -30022, 10, -4 }, { -45655, 10, -4 }, { -4359, 10, -3 }, { 53735, 10, -4 }, { -72336, 10, -4 }, { -8725, 10, -4 }, { 73388, 10, -4 }, { 69766, 10, -4 }, { 6307, 10, -3 }, { 36089, 10, -4 }, { 28624, 10, -4 }, { 12551, 10, -4 }, { 6117, 10, -4 }, { 51757, 10, -4 }, { 61187, 10, -4 }, { 56408, 10, -4 }, { 65611, 10, -4 }, { 63328, 10, -4 } }, y { { -28506, 10, -4 }, { 2353, 10, -4 }, { 21104, 10, -4 }, { -15716, 10, -4 }, { -5542, 10, -4 }, { 666, 10, -3 }, { 77, 10, -4 }, { 19572, 10, -4 }, { 9359, 10, -4 }, { 719, 10, -4 }, { -13485, 10, -4 }, { -12929, 10, -4 }, { 6272, 10, -4 }, { 30737, 10, -4 }, { -651, 10, -4 }, { 1244, 10, -4 }, { -16159, 10, -4 }, { -13165, 10, -4 }, { -6691, 10, -4 }, { -8107, 10, -4 }, { -22258, 10, -4 }, { -15561, 10, -4 }, { -824, 10, -3 }, { -13031, 10, -4 }, { -5711, 10, -4 }, { 6918, 10, -4 }, { 9141, 10, -4 }, { 20492, 10, -4 }, { 22713, 10, -4 }, { 28389, 10, -4 }, { -9292, 10, -4 }, { 6662, 10, -4 }, { 29604, 10, -4 }, { -16935, 10, -4 }, { -20428, 10, -4 }, { 13636, 10, -4 }, { 32265, 10, -4 }, { 40144, 10, -4 }, { 28617, 10, -4 }, { -18752, 10, -4 }, { -9417, 10, -4 }, { -7566, 10, -4 }, { -19731, 10, -4 }, { -2102, 10, -3 }, { -32845, 10, -4 }, { -19395, 10, -4 }, { -6166, 10, -4 }, { -1494, 10, -3 }, { -1905, 10, -4 }, { 87, 10, -3 }, { 5004, 10, -4 }, { 24911, 10, -4 }, { 28857, 10, -4 }, { 38955, 10, -4 } }, z { { 21555, 10, -4 }, { 1491, 10, -4 }, { -1191, 10, -4 }, { -6238, 10, -4 }, { -18806, 10, -4 }, { -9517, 10, -4 }, { 673, 10, -4 }, { -10427, 10, -4 }, { 5731, 10, -4 }, { -17655, 10, -4 }, { 6777, 10, -4 }, { 6093, 10, -4 }, { 15978, 10, -4 }, { -19187, 10, -4 }, { -1035, 10, -3 }, { 8799, 10, -4 }, { 16348, 10, -4 }, { -9392, 10, -4 }, { 21198, 10, -4 }, { -15633, 10, -4 }, { 8655, 10, -4 }, { -22298, 10, -4 }, { 391, 10, -4 }, { -25418, 10, -4 }, { -2729, 10, -4 }, { 21478, 10, -4 }, { -202, 10, -3 }, { 23338, 10, -4 }, { -162, 10, -4 }, { 12517, 10, -4 }, { -21011, 10, -4 }, { -2672, 10, -3 }, { 36, 10, -3 }, { 1448, 10, -3 }, { 2431, 10, -4 }, { 19762, 10, -4 }, { -18742, 10, -4 }, { -16296, 10, -4 }, { -29573, 10, -4 }, { -13796, 10, -4 }, { 29168, 10, -4 }, { -28425, 10, -4 }, { 1427, 10, -4 }, { 18687, 10, -4 }, { 7286, 10, -4 }, { -30011, 10, -4 }, { 10578, 10, -4 }, { -35513, 10, -4 }, { 5363, 10, -4 }, { 2999, 10, -3 }, { -11985, 10, -4 }, { 3321, 10, -3 }, { -8576, 10, -4 }, { 13966, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035648E300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 839145, 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 { 50839, 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 18413392038080860807", "10319926 262 18113337479503325741", "10554248 39 16845286090993165020", "10622 236 12613296635220854460", "10906281 52 16702307861953585807", "11115154 58 16128386961422845250", "11456790 92 18263630802969473458", "12422481 6 18337095805507407828", "12596602 18 18187081737226123832", "13782708 43 15574708106092608212", "14190465 44 18055928588963244873", "14347332 77 13695581139839151711", "14840074 17 17275105041629524785", "15064981 113 11095049125137028041", "15183329 4 16200428087459051056", "15320294 125 16950292815007312011", "15326921 28 16736060516208092861", "15348495 7 18334854996224407630", "15484559 13 14822649501557616833", "15519825 34 17458904975800748714", "16096371 109 17988639641315933318", "18393751 57 17989212521555139231", "19377110 9 17167867473459150556", "19958102 18 9223234052493347732", "20028762 73 16081091463383194018", "20691028 202 16630251324878363555", "21033648 29 18129390298362120741", "21136928 126 15024995843543872232", "21814621 53 18190174594662859362", "23081809 10 15625935400686687615", "2748736 6 16845563219304592170", "312425 54 17676765379471892298", "3178227 256 18272368630302423590", "328310 630 17060334124198709941", "3383291 50 16443358606353441131", "3504750 166 15864614077756198679", "3610482 184 14549018767495883125", "38570 142 15123521319327986719", "3882209 13 17688308315109614923", "394071 54 17418380194548407636", "397830 11 18334858337460849242", "4258327 124 17060331921524208829", "5104073 3 18261395520270634037", "5364581 5 18339080492625056233", "59682541 52 12103575173466303188", "6608658 132 13973971965702923179" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5893, 10, -1 }, { 2266, 10, -2 }, { 283, 10, -2 }, { 25, 10, -1 }, { 39, 10, -2 }, { 133, 10, -2 }, { 16, 10, -2 }, { 764, 10, -2 }, { 1342, 10, -2 }, { 311, 10, -2 }, { -8, 10, -2 }, { -243, 10, -2 }, { -33, 10, -2 }, { 416, 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 { 1289251, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 32, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 197, 25, 153, 67, 172, 55, 81, 26, 137, 200, 106, 142, 190, 216, 148, 44, 140, 30, 124, 45, 92, 16, 189, 174, 154, 163, 107, 134, 152, 12, 23, 4, 108, 110, 90, 212, 169, 198, 94, 65, 40, 131, 31, 167, 114, 98, 66, 217, 52, 184, 123, 207, 204, 166, 122, 146, 144, 181, 121, 99, 115, 164, 91, 147, 32, 213, 97, 117, 182, 208, 192, 209, 37, 58, 149, 187, 151, 33, 214, 199, 105, 194, 186, 170, 83, 75, 111, 70, 116, 203, 50, 42, 183, 69, 196, 215, 57, 64, 188, 177, 160, 36, 185, 87, 43, 22, 211, 176, 104, 88, 6, 5, 109, 139, 143, 175, 158, 85, 119, 130, 191, 38, 61, 82, 93, 145, 60, 193, 62, 141, 157, 63, 113, 165, 156, 179, 96, 195, 180, 128, 14, 48, 138, 155, 27, 118, 129, 127, 84, 202, 76, 74, 56, 135, 10, 168, 89, 21, 120, 201, 54, 78, 68, 73, 24, 133, 150, 171, 11, 3, 100, 53, 41, 126, 28, 20, 80, 47, 46, 29, 159, 72, 136, 59, 39, 77, 205, 206, 95, 19, 102, 210, 161, 178, 17, 2, 86, 79, 51, 162, 7, 125, 9, 8, 173, 34, 112, 18, 132, 103, 13, 101, 35, 15, 71, 49 } } } } }, 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 -0.19", "10 0.24", "11 0.51", "12 -0.15", "13 -0.15", "14 0.18", "15 0.57", "16 -0.14", "17 0.19", "18 0.1", "19 -0.15", "2 -0.57", "20 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 0.03", "30 -0.15", "33 0.27", "35 0.15", "36 0.15", "4 -0.87", "40 0.4", "41 0.15", "42 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.18", "8 -0.33", "9 -0.15" } }, { 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 { "10", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 donor", "5 3 6 7 8 9 rings", "6 16 26 27 28 29 30 rings", "6 18 20 22 23 24 25 rings", "6 7 9 12 13 17 19 rings" } } }, count { heavy-atom 30, 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 3 } } }