PC-Compounds ::= { { id { id cid 42475 }, 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, 55, 56, 57 }, element { o, o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 6, 9, 9, 10, 15, 49, 25, 57, 25, 7, 8, 26, 10, 11, 27, 9, 28, 29, 30, 12, 31, 13, 32, 33, 14, 34, 16, 35, 15, 36, 17, 37, 18, 38, 19, 39, 40, 21, 41, 42, 20, 43, 44, 22, 45, 46, 23, 47, 48, 24, 50, 51, 25, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 7, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 10, bottom 11, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 2, bottom 8, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 7, bottom 12, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 17, bottom 14, below 37, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 10, lbottom 34, right 14, rtop 15, rbottom 36, parity any, type planar }, planar { left 13, ltop 11, lbottom 35, right 16, rtop 18, rbottom 38, parity any, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -31526, 10, -4 }, { -17112, 10, -4 }, { 25622, 10, -4 }, { -3557, 10, -3 }, { -41705, 10, -4 }, { -21798, 10, -4 }, { -7421, 10, -4 }, { -26836, 10, -4 }, { -29031, 10, -4 }, { -7134, 10, -4 }, { -2432, 10, -4 }, { 6138, 10, -4 }, { -9944, 10, -4 }, { 13383, 10, -4 }, { 26734, 10, -4 }, { -5011, 10, -4 }, { 37863, 10, -4 }, { -13343, 10, -4 }, { 39541, 10, -4 }, { 501, 10, -2 }, { -13375, 10, -4 }, { 52305, 10, -4 }, { -18994, 10, -4 }, { 62784, 10, -4 }, { -3324, 10, -3 }, { -24105, 10, -4 }, { -983, 10, -4 }, { -35993, 10, -4 }, { -19431, 10, -4 }, { -37787, 10, -4 }, { -9951, 10, -4 }, { 8171, 10, -4 }, { -2786, 10, -4 }, { 9957, 10, -4 }, { -20526, 10, -4 }, { 9548, 10, -4 }, { 29709, 10, -4 }, { 5557, 10, -4 }, { 47314, 10, -4 }, { 35797, 10, -4 }, { -924, 10, -3 }, { -23621, 10, -4 }, { 42252, 10, -4 }, { 30051, 10, -4 }, { 471, 10, -2 }, { 59604, 10, -4 }, { -3159, 10, -4 }, { -19284, 10, -4 }, { 18915, 10, -4 }, { 42874, 10, -4 }, { 55504, 10, -4 }, { -12608, 10, -4 }, { -18863, 10, -4 }, { 7242, 10, -3 }, { 59715, 10, -4 }, { 64215, 10, -4 }, { -4473, 10, -3 } }, y { { 13034, 10, -4 }, { 24224, 10, -4 }, { 15444, 10, -4 }, { -7891, 10, -4 }, { -2857, 10, -3 }, { 18767, 10, -4 }, { 1591, 10, -3 }, { 32754, 10, -4 }, { 25215, 10, -4 }, { 15412, 10, -4 }, { 2827, 10, -4 }, { 19216, 10, -4 }, { -9638, 10, -4 }, { 1127, 10, -3 }, { 15149, 10, -4 }, { -20695, 10, -4 }, { 519, 10, -3 }, { -32692, 10, -4 }, { 3118, 10, -4 }, { -7403, 10, -4 }, { -36064, 10, -4 }, { -8991, 10, -4 }, { -24914, 10, -4 }, { -19611, 10, -4 }, { -2106, 10, -3 }, { 16257, 10, -4 }, { 24023, 10, -4 }, { 36126, 10, -4 }, { 4078, 10, -3 }, { 28284, 10, -4 }, { 5451, 10, -4 }, { 156, 10, -3 }, { 3679, 10, -4 }, { 29073, 10, -4 }, { -9618, 10, -4 }, { 1447, 10, -4 }, { 25176, 10, -4 }, { -21111, 10, -4 }, { 866, 10, -3 }, { -4463, 10, -4 }, { -41288, 10, -4 }, { -31491, 10, -4 }, { 12683, 10, -4 }, { -17, 10, -4 }, { -17051, 10, -4 }, { -4661, 10, -4 }, { -38364, 10, -4 }, { -4519, 10, -3 }, { 22105, 10, -4 }, { -11756, 10, -4 }, { 564, 10, -4 }, { -16051, 10, -4 }, { -28146, 10, -4 }, { -16978, 10, -4 }, { -2936, 10, -3 }, { -20595, 10, -4 }, { -5306, 10, -4 } }, z { { -10015, 10, -4 }, { 6186, 10, -4 }, { 34353, 10, -4 }, { 14925, 10, -4 }, { 7886, 10, -4 }, { -19555, 10, -4 }, { -14827, 10, -4 }, { -1526, 10, -3 }, { -199, 10, -3 }, { 708, 10, -4 }, { -20922, 10, -4 }, { 639, 10, -3 }, { -17214, 10, -4 }, { 14402, 10, -4 }, { 20111, 10, -4 }, { -11431, 10, -4 }, { 16571, 10, -4 }, { -7972, 10, -4 }, { 149, 10, -3 }, { -2058, 10, -4 }, { 7002, 10, -4 }, { -17106, 10, -4 }, { 15875, 10, -4 }, { -20081, 10, -4 }, { 12536, 10, -4 }, { -29955, 10, -4 }, { -18486, 10, -4 }, { -202, 10, -2 }, { -15137, 10, -4 }, { 3789, 10, -4 }, { 4275, 10, -4 }, { -18379, 10, -4 }, { -31863, 10, -4 }, { 3839, 10, -4 }, { -1976, 10, -3 }, { 17066, 10, -4 }, { 16823, 10, -4 }, { -8927, 10, -4 }, { 20942, 10, -4 }, { 2139, 10, -3 }, { -13418, 10, -4 }, { -11584, 10, -4 }, { -3147, 10, -4 }, { -3007, 10, -4 }, { 2218, 10, -4 }, { 2691, 10, -4 }, { 10272, 10, -4 }, { 8475, 10, -4 }, { 36648, 10, -4 }, { -21962, 10, -4 }, { -21419, 10, -4 }, { 15126, 10, -4 }, { 26345, 10, -4 }, { -15602, 10, -4 }, { -16159, 10, -4 }, { -30887, 10, -4 }, { 12552, 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 "0000A5EB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 316264, 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 { 55907, 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 { "10764073 3 17773622488608318403", "11578080 2 17469604006077523893", "12788726 201 17822853203114057706", "13135754 10 18260551142959507131", "14932701 244 17605839351194331628", "15163728 17 17392186326828706981", "23419403 2 17915762906592874479", "35225 105 18116410627382404835", "4058900 60 17687753739893293852", "7097593 13 17327175958511783627", "9709674 26 17344598587932344172", "9981440 41 16264268034844471616" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 939, 10, -2 }, { 447, 10, -2 }, { 271, 10, -2 }, { 164, 10, -1 }, { 231, 10, -2 }, { -8, 10, -1 }, { 363, 10, -2 }, { 222, 10, -2 }, { -537, 10, -2 }, { -12, 10, -2 }, { 175, 10, -2 }, { -64, 10, -2 }, { 434, 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 { 960039, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2842, 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, 87, 36, 46, 47, 114, 58, 24, 43, 132, 111, 136, 152, 115, 154, 113, 118, 26, 53, 106, 4, 141, 75, 31, 134, 147, 121, 9, 39, 29, 119, 73, 100, 158, 49, 59, 92, 91, 103, 42, 19, 99, 74, 155, 37, 129, 145, 84, 142, 153, 25, 98, 149, 156, 104, 94, 28, 159, 66, 148, 137, 128, 133, 64, 56, 12, 135, 45, 95, 83, 22, 138, 55, 126, 38, 21, 143, 14, 125, 144, 40, 51, 60, 10, 77, 78, 127, 13, 117, 6, 82, 101, 157, 102, 97, 62, 109, 7, 65, 20, 130, 146, 150, 3, 123, 105, 151, 69, 85, 54, 81, 89, 68, 124, 71, 108, 18, 2, 35, 131, 8, 15, 41, 17, 63, 72, 61, 30, 16, 80, 90, 23, 120, 32, 48, 76, 96, 34, 79, 33, 86, 88, 67, 57, 5, 110, 70, 50, 140, 11, 27, 107, 112, 122, 139, 116, 52, 93, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.52", "10 0.42", "11 0.14", "12 -0.29", "13 -0.29", "14 -0.29", "15 0.42", "16 -0.29", "18 0.14", "2 -0.54", "23 0.06", "25 0.66", "3 -0.68", "34 0.15", "35 0.15", "36 0.15", "38 0.15", "4 -0.65", "49 0.4", "5 -0.57", "57 0.5", "6 0.26", "9 0.52" } }, { 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 { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "4 16 18 21 23 hydrophobe", "4 17 19 20 22 hydrophobe", "7 1 2 6 7 8 9 10 rings" } } }, count { heavy-atom 25, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }