PC-Compounds ::= { { id { id cid 44329912 }, 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, 58, 59, 60 }, element { p, o, o, o, o, o, o, o, o, o, o, n, n, n, n, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 30, 30, 32, 32, 33, 33 }, aid2 { 4, 5, 8, 9, 19, 21, 22, 25, 18, 26, 23, 50, 27, 53, 54, 29, 31, 21, 28, 29, 25, 30, 31, 29, 34, 31, 35, 34, 57, 58, 35, 59, 60, 19, 20, 36, 27, 37, 21, 38, 39, 40, 23, 26, 41, 24, 42, 25, 43, 44, 45, 46, 47, 48, 49, 32, 51, 33, 52, 34, 55, 35, 56 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 4, top 19, bottom 20, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 18, bottom 27, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 12, bottom 20, below 40, parity any, type tetrahedral }, tetrahedral { center 22, above 3, top 23, bottom 26, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 6, top 22, bottom 24, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 13, bottom 24, below 45, 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, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -441, 10, -3 }, { -26555, 10, -4 }, { 25961, 10, -4 }, { -9723, 10, -4 }, { 11489, 10, -4 }, { 33421, 10, -4 }, { -9316, 10, -4 }, { -5033, 10, -4 }, { -11793, 10, -4 }, { -5641, 10, -3 }, { 40121, 10, -4 }, { -42589, 10, -4 }, { 38714, 10, -4 }, { -63606, 10, -4 }, { 44979, 10, -4 }, { -70922, 10, -4 }, { 49939, 10, -4 }, { -9465, 10, -4 }, { -12252, 10, -4 }, { -21398, 10, -4 }, { -32581, 10, -4 }, { 30955, 10, -4 }, { 40424, 10, -4 }, { 46574, 10, -4 }, { 34795, 10, -4 }, { 1925, 10, -3 }, { -5677, 10, -4 }, { -40662, 10, -4 }, { -54371, 10, -4 }, { 40075, 10, -4 }, { 41233, 10, -4 }, { -49421, 10, -4 }, { 43665, 10, -4 }, { -61619, 10, -4 }, { 46208, 10, -4 }, { 46, 10, -4 }, { -9515, 10, -4 }, { -23937, 10, -4 }, { -19669, 10, -4 }, { -37256, 10, -4 }, { 36632, 10, -4 }, { 47729, 10, -4 }, { 50741, 10, -4 }, { 54589, 10, -4 }, { 29211, 10, -4 }, { 2276, 10, -3 }, { 13173, 10, -4 }, { -9132, 10, -4 }, { 5222, 10, -4 }, { 39996, 10, -4 }, { -31515, 10, -4 }, { 38312, 10, -4 }, { -4943, 10, -4 }, { -3551, 10, -4 }, { -47926, 10, -4 }, { 44824, 10, -4 }, { -69668, 10, -4 }, { -79395, 10, -4 }, { 50978, 10, -4 }, { 51775, 10, -4 } }, y { { -34083, 10, -4 }, { 982, 10, -4 }, { -803, 10, -3 }, { -22342, 10, -4 }, { -31408, 10, -4 }, { -30684, 10, -4 }, { 7367, 10, -4 }, { -47445, 10, -4 }, { -35203, 10, -4 }, { -11356, 10, -4 }, { 18689, 10, -4 }, { 5013, 10, -4 }, { 10672, 10, -4 }, { 10058, 10, -4 }, { 33447, 10, -4 }, { 3202, 10, -3 }, { 4852, 10, -3 }, { -8795, 10, -4 }, { 889, 10, -4 }, { -6357, 10, -4 }, { -4161, 10, -4 }, { -20951, 10, -4 }, { -25324, 10, -4 }, { -12122, 10, -4 }, { -2566, 10, -4 }, { -30213, 10, -4 }, { -247, 10, -3 }, { 18601, 10, -4 }, { 634, 10, -4 }, { 13552, 10, -4 }, { 20891, 10, -4 }, { 2782, 10, -3 }, { 25559, 10, -4 }, { 22819, 10, -4 }, { 35974, 10, -4 }, { -6711, 10, -4 }, { 11092, 10, -4 }, { -14367, 10, -4 }, { 2717, 10, -4 }, { -13734, 10, -4 }, { -19461, 10, -4 }, { -32725, 10, -4 }, { -12006, 10, -4 }, { -9487, 10, -4 }, { -2151, 10, -4 }, { -40162, 10, -4 }, { -26139, 10, -4 }, { -12135, 10, -4 }, { -2625, 10, -4 }, { -32717, 10, -4 }, { 2178, 10, -3 }, { 5577, 10, -4 }, { 5, 10, -1 }, { -56156, 10, -4 }, { 3843, 10, -3 }, { 27833, 10, -4 }, { 41987, 10, -4 }, { 29056, 10, -4 }, { 50792, 10, -4 }, { 55933, 10, -4 } }, z { { 2075, 10, -4 }, { -16511, 10, -4 }, { -1598, 10, -4 }, { -7724, 10, -4 }, { 3545, 10, -4 }, { 16724, 10, -4 }, { -37632, 10, -4 }, { -7039, 10, -4 }, { 15105, 10, -4 }, { 8667, 10, -4 }, { 26027, 10, -4 }, { 84, 10, -4 }, { 4431, 10, -4 }, { 10868, 10, -4 }, { 9481, 10, -4 }, { 13085, 10, -4 }, { -7518, 10, -4 }, { -3399, 10, -4 }, { -14826, 10, -4 }, { 5554, 10, -4 }, { -4539, 10, -4 }, { -554, 10, -3 }, { 5563, 10, -4 }, { 9611, 10, -4 }, { 8311, 10, -4 }, { -827, 10, -3 }, { -28082, 10, -4 }, { -1971, 10, -4 }, { 6676, 10, -4 }, { -9076, 10, -4 }, { 13954, 10, -4 }, { 1984, 10, -4 }, { -13577, 10, -4 }, { 8842, 10, -4 }, { -3286, 10, -4 }, { 1551, 10, -4 }, { -11847, 10, -4 }, { 12507, 10, -4 }, { 1148, 10, -3 }, { -7129, 10, -4 }, { -14808, 10, -4 }, { 2177, 10, -4 }, { 19731, 10, -4 }, { 2599, 10, -4 }, { 17737, 10, -4 }, { -11178, 10, -4 }, { -16402, 10, -4 }, { -31886, 10, -4 }, { -27116, 10, -4 }, { 23595, 10, -4 }, { -683, 10, -3 }, { -16195, 10, -4 }, { -45989, 10, -4 }, { -2782, 10, -4 }, { 486, 10, -4 }, { -2409, 10, -3 }, { 11661, 10, -4 }, { 17811, 10, -4 }, { -17352, 10, -4 }, { -842, 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 "02A46BB800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 809148, 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 { 91464, 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 { "10165383 225 18116167597006744246", "11720765 8 17631749192706136844", "1200032 147 17968668219815443144", "12422481 6 17676488303121993781", "12788726 201 17560813116643014072", "13835254 42 17979638166804724414", "13944108 23 18269846328604647768", "14251764 75 18338238279476624176", "14790565 3 18412546505217861027", "14849402 71 18336829689312245250", "151778 21 18409724067427717524", "19309040 13 18130507543419498524", "21458453 9 18041294243788825995", "21772528 278 14277994859339978868", "21987483 16 17895757413339275139", "22122407 14 18058737897127158697", "392239 28 18338240341355974971", "5109719 28 18341911675427570393", "5252454 2 18261108617172692974", "53794403 172 18410862053303900948", "57527585 21 17912346930092598518", "57724786 102 18410569596238388572", "5951187 136 18200889408811903196", "6201320 215 16969424600804432028", "9849439 229 18340762758073628392" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63555, 10, -2 }, { 1506, 10, -2 }, { 579, 10, -2 }, { 204, 10, -2 }, { 168, 10, -1 }, { 5, 10, -2 }, { -135, 10, -2 }, { -1665, 10, -2 }, { 67, 10, -1 }, { -58, 10, -1 }, { 71, 10, -2 }, { -37, 10, -2 }, { -48, 10, -2 }, { -15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1338627, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3578, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 191, 13, 65, 222, 172, 38, 178, 35, 244, 164, 61, 69, 153, 133, 24, 189, 228, 119, 3, 206, 39, 169, 10, 139, 243, 212, 34, 93, 8, 118, 137, 73, 43, 171, 168, 154, 77, 166, 184, 176, 199, 63, 144, 165, 128, 25, 46, 66, 125, 82, 193, 213, 18, 216, 72, 59, 105, 148, 5, 80, 51, 110, 84, 54, 75, 64, 185, 183, 127, 4, 142, 97, 141, 162, 242, 140, 83, 175, 86, 245, 6, 143, 195, 229, 55, 31, 198, 94, 57, 104, 48, 234, 214, 121, 186, 220, 131, 235, 247, 129, 22, 60, 181, 146, 92, 203, 102, 70, 158, 107, 208, 157, 90, 32, 49, 237, 215, 205, 62, 12, 160, 207, 100, 79, 116, 109, 89, 161, 218, 156, 21, 20, 145, 45, 114, 122, 96, 224, 78, 7, 95, 108, 225, 202, 179, 155, 170, 58, 33, 236, 194, 74, 204, 231, 130, 232, 230, 241, 42, 192, 188, 28, 88, 177, 15, 99, 87, 163, 201, 19, 136, 101, 30, 226, 132, 50, 233, 223, 182, 211, 238, 68, 91, 196, 11, 240, 36, 23, 217, 135, 112, 111, 124, 123, 17, 26, 167, 180, 221, 120, 29, 227, 209, 27, 2, 159, 106, 76, 117, 41, 187, 150, 115, 103, 67, 98, 37, 197, 113, 173, 81, 174, 47, 239, 40, 53, 71, 134, 52, 151, 190, 246, 149, 16, 126, 152, 147, 14, 85, 200, 56, 210, 138, 44, 219 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 1.51", "10 -0.57", "11 -0.57", "12 -0.47", "13 -0.47", "14 -0.66", "15 -0.66", "16 -0.85", "17 -0.85", "18 0.28", "19 0.28", "2 -0.56", "21 0.58", "22 0.28", "23 0.28", "25 0.58", "26 0.28", "27 0.28", "28 -0.04", "29 0.84", "3 -0.56", "30 -0.04", "31 0.84", "32 -0.14", "33 -0.14", "34 0.49", "35 0.49", "4 -0.55", "5 -0.55", "50 0.4", "51 0.15", "52 0.15", "53 0.4", "54 0.5", "55 0.15", "56 0.15", "57 0.4", "58 0.4", "59 0.4", "6 -0.68", "60 0.4", "7 -0.68", "8 -0.77", "9 -0.7" } }, { 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 { "18", "1 10 acceptor", "1 11 acceptor", "1 14 donor", "1 15 donor", "1 16 donor", "1 17 donor", "1 2 acceptor", "1 3 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "5 2 18 19 20 21 rings", "5 3 22 23 24 25 rings", "6 12 14 28 29 32 34 rings", "6 13 15 30 31 33 35 rings" } } }, count { heavy-atom 35, atom-chiral 6, atom-chiral-def 4, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }