PC-Compound ::= { id { id cid 60622730 }, 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 { s, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27 }, aid2 { 19, 20, 14, 23, 27, 24, 27, 8, 14, 34, 11, 15, 16, 18, 19, 9, 11, 28, 10, 29, 30, 12, 13, 31, 32, 33, 35, 36, 40, 37, 38, 39, 17, 41, 42, 43, 44, 45, 46, 18, 47, 48, 20, 21, 49, 22, 25, 23, 50, 24, 26, 26, 51, 52, 53, 54 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 28, 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 { { 1819, 10, -3 }, { -33623, 10, -4 }, { 45937, 10, -4 }, { 61343, 10, -4 }, { -26115, 10, -4 }, { -58683, 10, -4 }, { 7024, 10, -4 }, { -35625, 10, -4 }, { -2955, 10, -3 }, { -20343, 10, -4 }, { -48435, 10, -4 }, { -15458, 10, -4 }, { -8331, 10, -4 }, { -25949, 10, -4 }, { -65676, 10, -4 }, { -68205, 10, -4 }, { -14948, 10, -4 }, { -174, 10, -3 }, { 17862, 10, -4 }, { 2556, 10, -4 }, { 29287, 10, -4 }, { 31314, 10, -4 }, { 42367, 10, -4 }, { 51163, 10, -4 }, { 38274, 10, -4 }, { 49392, 10, -4 }, { 57971, 10, -4 }, { -37997, 10, -4 }, { -24097, 10, -4 }, { -37565, 10, -4 }, { -26139, 10, -4 }, { -52247, 10, -4 }, { -45594, 10, -4 }, { -19695, 10, -4 }, { -9484, 10, -4 }, { -9268, 10, -4 }, { -2949, 10, -4 }, { -11386, 10, -4 }, { -1266, 10, -4 }, { -23912, 10, -4 }, { -70641, 10, -4 }, { -73293, 10, -4 }, { -58864, 10, -4 }, { -75783, 10, -4 }, { -73312, 10, -4 }, { -63129, 10, -4 }, { -18253, 10, -4 }, { -13698, 10, -4 }, { -255, 10, -3 }, { 24551, 10, -4 }, { 36988, 10, -4 }, { 56316, 10, -4 }, { 6628, 10, -3 }, { 56639, 10, -4 } }, y { { -31188, 10, -4 }, { -23914, 10, -4 }, { 19096, 10, -4 }, { 17654, 10, -4 }, { -4393, 10, -4 }, { 13428, 10, -4 }, { -14705, 10, -4 }, { 454, 10, -3 }, { 18584, 10, -4 }, { 20123, 10, -4 }, { 4824, 10, -4 }, { 34604, 10, -4 }, { 10669, 10, -4 }, { -18029, 10, -4 }, { 6515, 10, -4 }, { 17734, 10, -4 }, { -24956, 10, -4 }, { -25191, 10, -4 }, { -16804, 10, -4 }, { -35076, 10, -4 }, { -7988, 10, -4 }, { 1294, 10, -4 }, { 9505, 10, -4 }, { 8682, 10, -4 }, { -8827, 10, -4 }, { -395, 10, -4 }, { 24214, 10, -4 }, { 391, 10, -4 }, { 21505, 10, -4 }, { 25972, 10, -4 }, { 1788, 10, -3 }, { -5336, 10, -4 }, { 8611, 10, -4 }, { -514, 10, -4 }, { 37399, 10, -4 }, { 36017, 10, -4 }, { 1152, 10, -3 }, { 269, 10, -4 }, { 12971, 10, -4 }, { 4153, 10, -3 }, { -2639, 10, -4 }, { 13063, 10, -4 }, { 3917, 10, -4 }, { 24362, 10, -4 }, { 9257, 10, -4 }, { 23505, 10, -4 }, { -35212, 10, -4 }, { -20138, 10, -4 }, { -44105, 10, -4 }, { 2145, 10, -4 }, { -15667, 10, -4 }, { -961, 10, -4 }, { 22922, 10, -4 }, { 34919, 10, -4 } }, z { { -10122, 10, -4 }, { -3793, 10, -4 }, { 17069, 10, -4 }, { -1407, 10, -4 }, { 6275, 10, -4 }, { 2708, 10, -4 }, { 6366, 10, -4 }, { 23, 10, -4 }, { -1852, 10, -4 }, { -14153, 10, -4 }, { 8512, 10, -4 }, { -15154, 10, -4 }, { -13674, 10, -4 }, { 378, 10, -3 }, { -8136, 10, -4 }, { 12959, 10, -4 }, { 11591, 10, -4 }, { 4363, 10, -4 }, { -77, 10, -3 }, { -4242, 10, -4 }, { -1248, 10, -4 }, { 8993, 10, -4 }, { 8098, 10, -4 }, { -2453, 10, -4 }, { -12027, 10, -4 }, { -12692, 10, -4 }, { 10984, 10, -4 }, { -9844, 10, -4 }, { 7226, 10, -4 }, { -3047, 10, -4 }, { -23196, 10, -4 }, { 10238, 10, -4 }, { 18439, 10, -4 }, { 13129, 10, -4 }, { -6408, 10, -4 }, { -24078, 10, -4 }, { -4177, 10, -4 }, { -15094, 10, -4 }, { -21727, 10, -4 }, { -15851, 10, -4 }, { -4714, 10, -4 }, { -12524, 10, -4 }, { -16299, 10, -4 }, { 8634, 10, -4 }, { 17671, 10, -4 }, { 20769, 10, -4 }, { 13645, 10, -4 }, { 21365, 10, -4 }, { -728, 10, -3 }, { 17438, 10, -4 }, { -20365, 10, -4 }, { -21014, 10, -4 }, { 18015, 10, -4 }, { 9039, 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 "039D078A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 556426, 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 { 50901, 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 { "10006869 2 18116421558258938695", "10165383 225 18412832369635447288", "11112241 14 18130780200807361577", "11595378 159 17458336438606363096", "12596602 18 17632577137329788945", "12730499 353 18341341002157729283", "13402501 40 18410575097653826808", "13617811 41 18187647990448012397", "14279260 333 17773321124376512734", "14840074 17 18186806872473243413", "15297060 5 18120406287250617780", "15840311 113 18055086359420323041", "20715895 44 18343021116729188056", "21033648 29 18200869703702110216", "24771293 8 18408887335248645613", "2838139 119 18340764841232896111", "350125 39 18335423405429798566", "46194498 28 17985553251688547719", "469060 322 17313656156898087679", "57307002 19 18187069659947607157", "6004065 56 18335979866019724549", "7808743 9 18337106864810291474" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52695, 10, -2 }, { 1525, 10, -2 }, { 404, 10, -2 }, { 142, 10, -2 }, { 618, 10, -2 }, { 145, 10, -2 }, { -8, 10, -2 }, { -1262, 10, -2 }, { 31, 10, -1 }, { -52, 10, -2 }, { -52, 10, -2 }, { -27, 10, -2 }, { -61, 10, -2 }, { 187, 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 { 1092592, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3074, 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 { 1, 38, 166, 198, 64, 216, 133, 45, 56, 48, 110, 211, 205, 196, 32, 161, 173, 101, 28, 39, 47, 17, 137, 105, 9, 79, 114, 185, 138, 142, 203, 22, 94, 57, 70, 204, 179, 152, 116, 26, 11, 172, 77, 88, 194, 33, 55, 209, 121, 120, 200, 155, 118, 13, 73, 124, 93, 132, 215, 207, 146, 195, 92, 206, 53, 186, 214, 182, 67, 149, 129, 151, 201, 107, 100, 109, 62, 180, 72, 184, 58, 131, 43, 50, 174, 91, 167, 128, 98, 41, 123, 19, 36, 20, 23, 84, 99, 113, 15, 159, 85, 170, 193, 81, 46, 188, 69, 130, 119, 59, 75, 37, 134, 210, 177, 148, 65, 108, 158, 68, 125, 6, 49, 115, 61, 163, 2, 122, 95, 102, 97, 183, 190, 144, 42, 8, 18, 212, 157, 147, 140, 169, 34, 165, 66, 171, 141, 192, 145, 7, 10, 16, 30, 83, 86, 202, 27, 112, 60, 12, 25, 181, 213, 74, 96, 89, 191, 189, 104, 63, 187, 135, 143, 80, 103, 176, 139, 14, 156, 5, 71, 154, 150, 117, 87, 126, 162, 3, 54, 21, 35, 52, 160, 106, 168, 76, 44, 31, 127, 197, 24, 136, 199, 111, 51, 29, 4, 90, 82, 175, 40, 178, 164, 78, 153, 208 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "28", "1 -0.08", "11 0.27", "14 0.57", "15 0.27", "16 0.27", "17 0.24", "18 0.05", "19 0.33", "2 -0.57", "20 -0.11", "21 0.05", "22 -0.15", "23 0.08", "24 0.08", "25 -0.15", "26 -0.15", "27 0.56", "3 -0.36", "34 0.37", "4 -0.36", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "6 -0.81", "7 -0.57", "8 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 96, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 7 acceptor", "3 10 12 13 hydrophobe", "5 1 7 18 19 20 rings", "5 3 4 23 24 27 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 27, 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 2 } }