PC-Compounds ::= { { id { id cid 445638 }, 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 }, element { o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17 }, aid2 { 18, 48, 18, 4, 5, 19, 20, 6, 21, 22, 7, 23, 24, 8, 25, 26, 13, 27, 28, 15, 29, 30, 10, 11, 31, 32, 12, 33, 34, 14, 35, 36, 16, 37, 38, 16, 39, 17, 40, 41, 18, 42, 43, 44, 45, 46, 47 }, order { 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 7, lbottom 39, right 16, rtop 12, rbottom 44, parity same, type planar } }, 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 }, conformers { { x { { -74634, 10, -4 }, { -60636, 10, -4 }, { -9599, 10, -4 }, { -19407, 10, -4 }, { 3381, 10, -4 }, { -32018, 10, -4 }, { 13432, 10, -4 }, { -41525, 10, -4 }, { 43452, 10, -4 }, { 41509, 10, -4 }, { 47757, 10, -4 }, { 38021, 10, -4 }, { 25868, 10, -4 }, { 50735, 10, -4 }, { -54297, 10, -4 }, { 3682, 10, -3 }, { 54458, 10, -4 }, { -63316, 10, -4 }, { -714, 10, -3 }, { -14484, 10, -4 }, { -22255, 10, -4 }, { -14322, 10, -4 }, { 966, 10, -4 }, { 798, 10, -3 }, { -37341, 10, -4 }, { -29143, 10, -4 }, { 8709, 10, -4 }, { 15675, 10, -4 }, { -3613, 10, -3 }, { -44188, 10, -4 }, { 51051, 10, -4 }, { 34131, 10, -4 }, { 33569, 10, -4 }, { 50698, 10, -4 }, { 39893, 10, -4 }, { 5671, 10, -3 }, { 46, 10, -1 }, { 29024, 10, -4 }, { 25828, 10, -4 }, { 58911, 10, -4 }, { 41947, 10, -4 }, { -59838, 10, -4 }, { -51763, 10, -4 }, { 45395, 10, -4 }, { 46324, 10, -4 }, { 56477, 10, -4 }, { 63423, 10, -4 }, { -80324, 10, -4 } }, y { { 17072, 10, -4 }, { 18811, 10, -4 }, { -2068, 10, -3 }, { -11238, 10, -4 }, { -22868, 10, -4 }, { -8388, 10, -4 }, { -31755, 10, -4 }, { 1552, 10, -4 }, { 10534, 10, -4 }, { -1901, 10, -4 }, { 22911, 10, -4 }, { -14413, 10, -4 }, { -34468, 10, -4 }, { 35417, 10, -4 }, { 454, 10, -3 }, { -2674, 10, -3 }, { 47548, 10, -4 }, { 14067, 10, -4 }, { -16559, 10, -4 }, { -30348, 10, -4 }, { -15549, 10, -4 }, { -1753, 10, -4 }, { -27357, 10, -4 }, { -13128, 10, -4 }, { -17804, 10, -4 }, { -4419, 10, -4 }, { -41457, 10, -4 }, { -27654, 10, -4 }, { 10942, 10, -4 }, { -2366, 10, -4 }, { 8409, 10, -4 }, { 12735, 10, -4 }, { 41, 10, -4 }, { -3731, 10, -4 }, { 25284, 10, -4 }, { 20421, 10, -4 }, { -16217, 10, -4 }, { -12245, 10, -4 }, { -43152, 10, -4 }, { 33252, 10, -4 }, { 37879, 10, -4 }, { -4748, 10, -4 }, { 9039, 10, -4 }, { -295, 10, -2 }, { 50227, 10, -4 }, { 56155, 10, -4 }, { 45568, 10, -4 }, { 23364, 10, -4 } }, z { { 5561, 10, -4 }, { -12234, 10, -4 }, { 4018, 10, -4 }, { -3027, 10, -4 }, { -3836, 10, -4 }, { 5172, 10, -4 }, { 3574, 10, -4 }, { -1611, 10, -4 }, { 5124, 10, -4 }, { -3615, 10, -4 }, { -2816, 10, -4 }, { 4521, 10, -4 }, { -4387, 10, -4 }, { 5493, 10, -4 }, { 6182, 10, -4 }, { -3964, 10, -4 }, { -2886, 10, -4 }, { -1268, 10, -4 }, { 13883, 10, -4 }, { 574, 10, -3 }, { -12702, 10, -4 }, { -5158, 10, -4 }, { -13556, 10, -4 }, { -5925, 10, -4 }, { 699, 10, -3 }, { 14985, 10, -4 }, { 5619, 10, -4 }, { 13475, 10, -4 }, { -341, 10, -3 }, { -11515, 10, -4 }, { 12744, 10, -4 }, { 10468, 10, -4 }, { -10937, 10, -4 }, { -9333, 10, -4 }, { -10095, 10, -4 }, { -8654, 10, -4 }, { 11836, 10, -4 }, { 1033, 10, -3 }, { -10921, 10, -4 }, { 12471, 10, -4 }, { 11568, 10, -4 }, { 7913, 10, -4 }, { 15841, 10, -4 }, { -10044, 10, -4 }, { -9703, 10, -4 }, { 3566, 10, -4 }, { -8846, 10, -4 }, { 635, 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 "0006CCC600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 32556, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30515, 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 { "11386260 185 18126844902377937438", "11761917 142 17043167737398380048", "12821665 9 18341325704528713079", "13944108 23 18411987927868759828", "14251764 30 9367078756429777116", "14251764 75 18338799034685666548", "14429380 56 18337378350225724447", "15142526 21 18333450958314718290", "155225 6 18337394962590279052", "16079462 125 17604709942357249887", "1768 85 18336259059656514725", "17810953 82 18408606976609451998", "18335252 114 18340765923781283670", "19427546 62 18411419488314670551", "21315764 268 18190739730939159639", "21388113 180 18409165540985058780", "270888 7 18339642368952405856", "2748736 6 18339631364872043392", "3472631 163 18272653449934752815", "5047190 36 17606687091407375788", "5312510 48 18412827966813830176", "56616090 13 18409448106910148274", "57634706 306 18261100852077627751" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35869, 10, -2 }, { 1886, 10, -2 }, { 581, 10, -2 }, { 83, 10, -2 }, { 2708, 10, -2 }, { 306, 10, -2 }, { 4, 10, -2 }, { 249, 10, -1 }, { -3, 10, -2 }, { -1155, 10, -2 }, { 44, 10, -2 }, { 3, 10, -1 }, { 11, 10, -2 }, { 68, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 656916, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2268, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 67, 127, 72, 34, 117, 21, 129, 9, 73, 16, 25, 32, 6, 2, 24, 119, 8, 58, 75, 112, 20, 15, 78, 17, 48, 105, 115, 51, 37, 77, 50, 84, 120, 113, 29, 101, 13, 114, 54, 89, 39, 97, 14, 124, 49, 111, 11, 42, 96, 28, 132, 70, 131, 63, 18, 27, 59, 76, 43, 44, 62, 125, 19, 64, 7, 52, 118, 92, 109, 10, 121, 107, 103, 33, 90, 65, 93, 110, 116, 12, 81, 91, 38, 30, 60, 126, 55, 57, 83, 45, 4, 41, 98, 86, 85, 35, 95, 79, 3, 71, 128, 47, 40, 61, 46, 123, 82, 100, 104, 22, 88, 87, 31, 5, 36, 80, 69, 106, 66, 130, 99, 108, 56, 102, 94, 68, 26, 23, 122, 74, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.65", "12 0.14", "13 -0.29", "15 0.06", "16 -0.29", "18 0.66", "2 -0.57", "39 0.15", "44 0.15", "48 0.5", "7 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 13, 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 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "3 1 2 18 anion", "3 10 12 16 hydrophobe", "3 9 11 14 hydrophobe" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }