PC-Compounds ::= { { id { id cid 5309837 }, 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 }, element { s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 9, 9, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 7, 11, 13, 5, 7, 8, 8, 10, 12, 8, 12, 9, 10, 22, 15, 13, 23, 24, 16, 14, 17, 18, 25, 26, 27, 28, 29, 30, 19, 31, 20, 32, 21, 33, 21, 34, 35 }, order { single, single, double, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { -2792, 10, -4 }, { 26494, 10, -4 }, { -22491, 10, -4 }, { -40727, 10, -4 }, { -17998, 10, -4 }, { -36911, 10, -4 }, { -17219, 10, -4 }, { -34105, 10, -4 }, { -23435, 10, -4 }, { -3575, 10, -3 }, { 9558, 10, -4 }, { -26963, 10, -4 }, { 2367, 10, -3 }, { 34634, 10, -4 }, { -42965, 10, -4 }, { -26123, 10, -4 }, { 33458, 10, -4 }, { 45463, 10, -4 }, { 43693, 10, -4 }, { 55697, 10, -4 }, { 54811, 10, -4 }, { -20084, 10, -4 }, { 8043, 10, -4 }, { 8257, 10, -4 }, { -37942, 10, -4 }, { -43375, 10, -4 }, { -53168, 10, -4 }, { -16739, 10, -4 }, { -26602, 10, -4 }, { -34368, 10, -4 }, { 25001, 10, -4 }, { 46255, 10, -4 }, { 43026, 10, -4 }, { 64352, 10, -4 }, { 62784, 10, -4 } }, y { { 10499, 10, -4 }, { 16932, 10, -4 }, { -3863, 10, -4 }, { 4856, 10, -4 }, { -15989, 10, -4 }, { -18588, 10, -4 }, { 8885, 10, -4 }, { -5727, 10, -4 }, { 1957, 10, -3 }, { 16673, 10, -4 }, { 9335, 10, -4 }, { -24325, 10, -4 }, { 10457, 10, -4 }, { 3386, 10, -4 }, { 28503, 10, -4 }, { -3884, 10, -3 }, { 1658, 10, -4 }, { -1117, 10, -4 }, { -4946, 10, -4 }, { -7723, 10, -4 }, { -9637, 10, -4 }, { 2979, 10, -3 }, { 1739, 10, -3 }, { -343, 10, -4 }, { 37914, 10, -4 }, { 27365, 10, -4 }, { 28856, 10, -4 }, { -42763, 10, -4 }, { -41334, 10, -4 }, { -43985, 10, -4 }, { 5365, 10, -4 }, { 255, 10, -4 }, { -6403, 10, -4 }, { -11387, 10, -4 }, { -14774, 10, -4 } }, z { { -15728, 10, -4 }, { -18111, 10, -4 }, { -3966, 10, -4 }, { 9082, 10, -4 }, { -8168, 10, -4 }, { 4235, 10, -4 }, { -6243, 10, -4 }, { 3619, 10, -4 }, { -1045, 10, -4 }, { 6912, 10, -4 }, { -2591, 10, -4 }, { -2986, 10, -4 }, { -8056, 10, -4 }, { -779, 10, -4 }, { 12877, 10, -4 }, { -4962, 10, -4 }, { 12816, 10, -4 }, { -7966, 10, -4 }, { 19611, 10, -4 }, { -117, 10, -3 }, { 12619, 10, -4 }, { -2281, 10, -4 }, { 4665, 10, -4 }, { 2349, 10, -4 }, { 10503, 10, -4 }, { 2375, 10, -3 }, { 8945, 10, -4 }, { -917, 10, -4 }, { -15609, 10, -4 }, { 73, 10, -4 }, { 18514, 10, -4 }, { -18707, 10, -4 }, { 30354, 10, -4 }, { -6614, 10, -4 }, { 17911, 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 "0051058D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 506774, 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 { 30588, 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 { "10928967 22 17676477320859547506", "11036077 4 18338791226239729515", "11370993 144 17988637455113528728", "11405975 8 18342173375805209232", "11545043 162 17917712405302287498", "11552529 35 18342450491178805830", "12523318 42 18272364308430498923", "12553582 1 17313097541104627264", "12616971 3 17603868875954042076", "12633257 1 18409169887418064012", "12670546 177 12107799496949950500", "12788726 201 18122080937880701387", "13004483 165 17984698085487975503", "13103583 49 18408882906778329480", "13167823 11 18260270767563151524", "13583140 156 17203603800722878902", "13675066 3 17632295670784465132", "13726171 33 17913522235066827112", "14100547 121 18411694387653811463", "14178342 30 18412827979720149558", "14420673 8 18267310820394438870", "15042514 8 18267875050606550467", "15188451 53 18271229612436097023", "15250474 111 18335136531589396238", "15348495 7 18131342017274038656", "15475509 35 16600988149761607227", "15537594 2 17676773076580826722", "15842332 3 18115602576245895180", "17780758 139 18339914944667176224", "1813 80 17240777142106843478", "19438510 23 16269973151952635001", "20554085 129 17985822636938903473", "20681677 274 18197774607838813857", "20693207 138 13912617073093516700", "21033648 29 16773804675155111384", "212916 134 18200879453072676121", "21403212 168 18117839902758381129", "21713013 43 13262402141718987800", "22950370 63 18041283188732922684", "23503953 91 18410576167322359396", "23503958 8 18339919415406462258", "23559900 14 17915199939401601268", "23596394 208 13334726917536094296", "23728640 28 18410862070726662195", "312423 11 18114189691172138060", "312425 54 18269823256330140530", "351380 3 17748828484485604352", "508706 21 18272095993334343022", "5104073 3 18410291432729215744", "5364581 5 17986373689653508728", "5385378 56 17909843029100712009", "5486654 36 18260271871058400080", "559249 180 18187357697580779597", "573450 72 18410294722109499093", "57724786 102 15482395356472129232", "5924683 9 17988351672042306839", "602551 16 18413105070125893018", "7064713 232 18412261701319762058", "90127 26 17203321222287862792", "9981440 41 16845013394987576837" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41023, 10, -2 }, { 1215, 10, -2 }, { 305, 10, -2 }, { 151, 10, -2 }, { 1175, 10, -2 }, { 248, 10, -2 }, { -13, 10, -2 }, { 109, 10, -2 }, { -467, 10, -2 }, { -564, 10, -2 }, { 18, 10, -2 }, { 118, 10, -2 }, { -48, 10, -2 }, { -197, 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 { 872627, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2306, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 125, 159, 210, 26, 120, 203, 48, 178, 186, 133, 121, 136, 126, 115, 103, 32, 227, 177, 105, 34, 114, 22, 130, 211, 46, 11, 50, 127, 36, 171, 226, 38, 9, 215, 134, 207, 148, 164, 137, 29, 123, 41, 206, 2, 152, 166, 7, 66, 112, 21, 141, 146, 124, 205, 198, 6, 208, 151, 106, 56, 39, 179, 223, 12, 110, 17, 143, 18, 14, 213, 47, 201, 195, 214, 20, 183, 216, 4, 104, 95, 79, 72, 89, 128, 51, 189, 132, 19, 90, 173, 172, 49, 184, 165, 33, 190, 45, 196, 219, 3, 58, 60, 87, 30, 150, 5, 194, 168, 221, 35, 15, 84, 180, 57, 176, 116, 31, 191, 53, 218, 145, 76, 54, 98, 217, 131, 185, 212, 37, 163, 55, 182, 220, 188, 222, 113, 192, 93, 28, 64, 181, 135, 91, 96, 199, 77, 162, 42, 27, 65, 119, 225, 122, 16, 43, 187, 78, 153, 149, 92, 99, 40, 175, 129, 147, 59, 52, 25, 154, 100, 138, 10, 68, 80, 139, 63, 117, 85, 144, 204, 101, 169, 118, 74, 158, 157, 193, 161, 8, 62, 170, 197, 202, 67, 61, 82, 13, 200, 209, 155, 71, 140, 83, 142, 86, 88, 160, 174, 108, 69, 81, 109, 70, 102, 167, 156, 107, 75, 23, 94, 73, 44, 224, 24, 97, 111 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.33", "10 0.37", "11 0.29", "12 0.34", "13 0.42", "14 0.09", "15 0.06", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.15", "3 0.6", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.58", "5 -0.71", "6 -0.57", "7 0.07", "8 0.31", "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 { 4, 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 { "6", "1 2 acceptor", "1 4 acceptor", "4 3 4 6 8 cation", "5 3 5 6 8 12 rings", "6 14 17 18 19 20 21 rings", "6 3 4 7 8 9 10 rings" } } }, count { heavy-atom 21, 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 2 } } }