PC-Compounds ::= { { id { id cid 69718989 }, 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 }, element { f, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26 }, aid2 { 17, 13, 16, 12, 13, 35, 8, 36, 37, 16, 25, 41, 20, 26, 9, 10, 27, 13, 28, 29, 14, 31, 32, 12, 15, 16, 30, 33, 34, 17, 18, 19, 20, 21, 22, 38, 23, 39, 40, 24, 42, 24, 43, 26, 44, 45, 46, 47, 48, 49 }, order { single, double, double, 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, double, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 10, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 12, top 16, bottom 15, below 30, parity counterclockwise, 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 }, conformers { { x { { 14137, 10, -4 }, { 16188, 10, -4 }, { -32963, 10, -4 }, { -446, 10, -4 }, { 27659, 10, -4 }, { -47589, 10, -4 }, { -17005, 10, -4 }, { 23946, 10, -4 }, { 21167, 10, -4 }, { 35569, 10, -4 }, { -23991, 10, -4 }, { -10834, 10, -4 }, { 12314, 10, -4 }, { 33096, 10, -4 }, { -2241, 10, -3 }, { -35091, 10, -4 }, { 22346, 10, -4 }, { 41581, 10, -4 }, { -24773, 10, -4 }, { -18582, 10, -4 }, { 20081, 10, -4 }, { 39317, 10, -4 }, { -23255, 10, -4 }, { 28567, 10, -4 }, { -59637, 10, -4 }, { -1939, 10, -3 }, { 1491, 10, -3 }, { 15947, 10, -4 }, { 30515, 10, -4 }, { -26928, 10, -4 }, { 4477, 10, -3 }, { 37616, 10, -4 }, { -12363, 10, -4 }, { -7028, 10, -4 }, { -2812, 10, -4 }, { 29097, 10, -4 }, { 19949, 10, -4 }, { 49986, 10, -4 }, { -27794, 10, -4 }, { -1659, 10, -3 }, { -48427, 10, -4 }, { 11701, 10, -4 }, { 45918, 10, -4 }, { -25039, 10, -4 }, { 26797, 10, -4 }, { -61308, 10, -4 }, { -6799, 10, -3 }, { -58692, 10, -4 }, { -18063, 10, -4 } }, y { { 13696, 10, -4 }, { -22315, 10, -4 }, { -22578, 10, -4 }, { -6236, 10, -4 }, { 21633, 10, -4 }, { -11228, 10, -4 }, { 18732, 10, -4 }, { 11486, 10, -4 }, { -1798, 10, -4 }, { 10528, 10, -4 }, { -566, 10, -3 }, { -13563, 10, -4 }, { -11291, 10, -4 }, { 1108, 10, -4 }, { 74, 10, -2 }, { -14189, 10, -4 }, { 3266, 10, -4 }, { -9776, 10, -4 }, { 19632, 10, -4 }, { 7491, 10, -4 }, { -5459, 10, -4 }, { -18503, 10, -4 }, { 31414, 10, -4 }, { -16345, 10, -4 }, { -17879, 10, -4 }, { 30431, 10, -4 }, { 15085, 10, -4 }, { 24, 10, -4 }, { -695, 10, -3 }, { -3342, 10, -4 }, { 7621, 10, -4 }, { 20441, 10, -4 }, { -2298, 10, -3 }, { -16253, 10, -4 }, { 2763, 10, -4 }, { 30604, 10, -4 }, { 22996, 10, -4 }, { -11603, 10, -4 }, { 20127, 10, -4 }, { -169, 10, -3 }, { -4287, 10, -4 }, { -378, 10, -3 }, { -26983, 10, -4 }, { 41061, 10, -4 }, { -23142, 10, -4 }, { -26544, 10, -4 }, { -10907, 10, -4 }, { -21152, 10, -4 }, { 39326, 10, -4 } }, z { { 10684, 10, -4 }, { -13249, 10, -4 }, { 7394, 10, -4 }, { -15128, 10, -4 }, { -27671, 10, -4 }, { -6598, 10, -4 }, { 20767, 10, -4 }, { -17713, 10, -4 }, { -24984, 10, -4 }, { -7593, 10, -4 }, { -7516, 10, -4 }, { -8259, 10, -4 }, { -17056, 10, -4 }, { 3929, 10, -4 }, { 106, 10, -4 }, { -1335, 10, -4 }, { 12551, 10, -4 }, { 5951, 10, -4 }, { -607, 10, -3 }, { 13422, 10, -4 }, { 23195, 10, -4 }, { 16597, 10, -4 }, { 1156, 10, -4 }, { 25218, 10, -4 }, { -2225, 10, -4 }, { 14426, 10, -4 }, { -12697, 10, -4 }, { -3448, 10, -3 }, { -27503, 10, -4 }, { -17855, 10, -4 }, { -1285, 10, -3 }, { -3309, 10, -4 }, { -13672, 10, -4 }, { 1668, 10, -4 }, { -19205, 10, -4 }, { -23048, 10, -4 }, { -34198, 10, -4 }, { -689, 10, -4 }, { -16494, 10, -4 }, { 18855, 10, -4 }, { -13964, 10, -4 }, { 29895, 10, -4 }, { 18167, 10, -4 }, { -3453, 10, -4 }, { 33502, 10, -4 }, { -867, 10, -3 }, { -3203, 10, -4 }, { 816, 10, -3 }, { 20496, 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 "0427D3CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 473347, 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 { 45671, 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 { "12596599 1 17822282436552669178", "12788726 201 18410301324117746513", "12892183 10 18197756878820412730", "13009979 54 18336541621460190080", "13533116 47 17385722517344133047", "13726171 33 18130523997329173888", "13965767 371 18190471445860542252", "14251764 3 16127504039761602202", "15664445 248 18198631123460872585", "17349148 13 18336535054407956111", "1813 80 18200878508453768185", "18981168 100 17488749956274091885", "20691752 17 18058751189776820899", "20715895 44 18045486523007710437", "22182313 1 17274820195319459149", "23557571 272 18131633357395151327", "23559900 14 18341056203219086999", "238 59 16298390218365139376", "25222932 49 17907008835431138963", "2818148 4 17200551487497946607", "3052486 1 18201165377207990452", "3524813 1 16917074386091363316", "3797600 57 18118407477948117694", "6913067 236 17417230118375969527" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49613, 10, -2 }, { 889, 10, -2 }, { 302, 10, -2 }, { 26, 10, -1 }, { 595, 10, -2 }, { 143, 10, -2 }, { 17, 10, -2 }, { -45, 10, -1 }, { -55, 10, -2 }, { 209, 10, -2 }, { -45, 10, -2 }, { -251, 10, -2 }, { 35, 10, -2 }, { -264, 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 { 1033542, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2806, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 45, 105, 138, 27, 26, 118, 135, 36, 73, 128, 44, 50, 42, 12, 113, 107, 104, 121, 34, 103, 126, 39, 92, 98, 124, 115, 33, 78, 15, 35, 93, 49, 7, 97, 134, 8, 108, 9, 88, 110, 133, 52, 90, 116, 122, 65, 11, 70, 56, 38, 6, 125, 22, 80, 4, 30, 53, 16, 109, 23, 95, 114, 130, 71, 83, 82, 51, 58, 67, 24, 5, 87, 96, 68, 89, 66, 91, 29, 74, 84, 59, 127, 62, 28, 117, 72, 31, 54, 132, 3, 111, 18, 99, 79, 14, 40, 69, 100, 102, 81, 55, 37, 75, 86, 77, 120, 2, 20, 136, 47, 57, 139, 43, 119, 19, 106, 101, 64, 63, 25, 17, 60, 131, 32, 48, 94, 10, 129, 85, 61, 46, 112, 13, 41, 137, 76, 123, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.19", "10 0.14", "11 0.2", "12 0.3", "13 0.57", "14 -0.14", "15 -0.14", "16 0.57", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.16", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.3", "26 0.16", "3 -0.57", "35 0.37", "36 0.36", "37 0.36", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.99", "6 -0.73", "7 -0.62", "8 0.27", "9 0.06" } }, { 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 { 1, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 14 17 18 21 22 24 rings", "6 7 15 19 20 23 26 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }