PC-Compounds ::= { { id { id cid 56692438 }, 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 }, element { s, s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 16, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 12, 14, 17, 19, 16, 19, 14, 16, 33, 15, 8, 9, 25, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 12, 13, 14, 15, 17, 34, 35, 19, 20, 21, 22, 36, 23, 37, 24, 38, 24, 39, 40 }, order { single, single, single, single, double, double, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, 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, 36, 37, 38, 39, 40 }, conformers { { x { { -13333, 10, -4 }, { 40248, 10, -4 }, { 12151, 10, -4 }, { 43871, 10, -4 }, { 4065, 10, -4 }, { -14764, 10, -4 }, { -53696, 10, -4 }, { -49414, 10, -4 }, { -41883, 10, -4 }, { -38718, 10, -4 }, { -29627, 10, -4 }, { -28274, 10, -4 }, { -17999, 10, -4 }, { -8379, 10, -4 }, { -16212, 10, -4 }, { 13584, 10, -4 }, { 26322, 10, -4 }, { 30159, 10, -4 }, { 38601, 10, -4 }, { 23068, 10, -4 }, { 29334, 10, -4 }, { 15151, 10, -4 }, { 21418, 10, -4 }, { 14326, 10, -4 }, { -6164, 10, -3 }, { -57891, 10, -4 }, { -45477, 10, -4 }, { -58112, 10, -4 }, { -44794, 10, -4 }, { -39568, 10, -4 }, { -34273, 10, -4 }, { -43458, 10, -4 }, { 6724, 10, -4 }, { 25912, 10, -4 }, { 27655, 10, -4 }, { 23549, 10, -4 }, { 34882, 10, -4 }, { 9612, 10, -4 }, { 20812, 10, -4 }, { 8163, 10, -4 } }, y { { 1566, 10, -4 }, { 11699, 10, -4 }, { 10257, 10, -4 }, { 7953, 10, -4 }, { 15955, 10, -4 }, { 21978, 10, -4 }, { -4325, 10, -4 }, { -1531, 10, -3 }, { 562, 10, -4 }, { -10304, 10, -4 }, { 2865, 10, -4 }, { -2351, 10, -4 }, { 1017, 10, -3 }, { 10261, 10, -4 }, { 16691, 10, -4 }, { 15707, 10, -4 }, { 23225, 10, -4 }, { -8566, 10, -4 }, { 364, 10, -3 }, { -11638, 10, -4 }, { -16967, 10, -4 }, { -23112, 10, -4 }, { -28441, 10, -4 }, { -31513, 10, -4 }, { -806, 10, -3 }, { 4102, 10, -4 }, { -23847, 10, -4 }, { -1893, 10, -3 }, { 9739, 10, -4 }, { -6977, 10, -4 }, { -18862, 10, -4 }, { -3918, 10, -4 }, { 20986, 10, -4 }, { 28068, 10, -4 }, { 31029, 10, -4 }, { -5176, 10, -4 }, { -15108, 10, -4 }, { -25494, 10, -4 }, { -35013, 10, -4 }, { -40447, 10, -4 } }, z { { 17051, 10, -4 }, { 11676, 10, -4 }, { 25072, 10, -4 }, { -14092, 10, -4 }, { 3645, 10, -4 }, { -29558, 10, -4 }, { -2596, 10, -4 }, { 7245, 10, -4 }, { -11123, 10, -4 }, { 17082, 10, -4 }, { -2833, 10, -4 }, { 9894, 10, -4 }, { -6716, 10, -4 }, { 3155, 10, -4 }, { -19329, 10, -4 }, { 14156, 10, -4 }, { 1094, 10, -3 }, { -4451, 10, -4 }, { -3911, 10, -4 }, { -16064, 10, -4 }, { 6652, 10, -4 }, { -16572, 10, -4 }, { 6145, 10, -4 }, { -5468, 10, -4 }, { -9157, 10, -4 }, { 3048, 10, -4 }, { 1578, 10, -4 }, { 12842, 10, -4 }, { -16357, 10, -4 }, { -18751, 10, -4 }, { 22288, 10, -4 }, { 24638, 10, -4 }, { -4786, 10, -4 }, { 1144, 10, -4 }, { 18496, 10, -4 }, { -24789, 10, -4 }, { 15798, 10, -4 }, { -25605, 10, -4 }, { 1477, 10, -3 }, { -5863, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03610ED600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 507508, 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 { 30504, 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 { "10366900 7 18410300215351344262", "11578080 2 18265341611969347637", "12128747 34 18199204918802302865", "12553582 1 17632573820928824848", "12596602 18 16702023136261592787", "13402501 40 18409731789425793402", "14659021 117 16250247693463819703", "14848160 33 18270960137645620387", "15635459 17 18412547599986492547", "15664445 248 17676494981411549709", "17138139 8 16625425765822932247", "17349148 13 14923942327840183753", "17492 54 18268166390996240796", "20645477 70 18202275914122186929", "20691752 17 18118107289509053310", "21285901 2 18113333094615821783", "23557571 272 17531239548290563357", "23559900 14 17895191048026327518", "238 59 18343021112070418650", "2818148 4 17055308114972526526", "3052486 1 17827364589670785770", "3797600 57 18271534117491555790", "4340502 62 17916584400455177809", "469060 322 18045196470152887894", "59682541 52 18056453125181831861", "6669772 16 18272082864615629754", "6913067 236 18260819436307124055", "7399639 24 18265036084954323744" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47991, 10, -2 }, { 93, 10, -1 }, { 29, 10, -1 }, { 222, 10, -2 }, { 651, 10, -2 }, { 155, 10, -2 }, { -77, 10, -2 }, { 148, 10, -2 }, { 47, 10, -2 }, { -263, 10, -2 }, { -2, 10, -1 }, { 53, 10, -2 }, { -89, 10, -2 }, { 178, 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 { 1000808, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2718, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 47, 66, 95, 29, 102, 85, 93, 101, 24, 8, 106, 86, 76, 82, 78, 118, 43, 122, 90, 74, 53, 6, 79, 117, 119, 13, 9, 35, 39, 7, 12, 71, 57, 72, 60, 91, 38, 25, 99, 48, 111, 67, 41, 5, 110, 42, 116, 105, 30, 59, 81, 11, 37, 109, 17, 16, 98, 84, 123, 58, 33, 108, 49, 15, 55, 92, 20, 124, 14, 115, 51, 87, 89, 120, 1, 113, 68, 56, 80, 40, 114, 112, 21, 83, 65, 104, 26, 22, 36, 4, 77, 70, 100, 27, 121, 23, 69, 32, 3, 45, 44, 96, 62, 94, 31, 63, 10, 73, 52, 61, 46, 107, 97, 28, 54, 18, 19, 34, 50, 103, 64, 88, 75 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 0.18", "11 -0.18", "12 -0.14", "13 0.02", "14 0.1", "15 0.54", "16 0.57", "17 0.29", "18 0.09", "19 0.62", "2 -0.37", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.57", "33 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.49", "6 -0.56", "9 0.18" } }, { 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 { 68, 10, -1 } }, { 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 3 acceptor", "1 5 donor", "1 6 acceptor", "5 1 11 12 13 14 rings", "6 18 20 21 22 23 24 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 24, 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 5 } } }