PC-Compounds ::= { { id { id cid 54644182 }, 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, 61, 62 }, element { o, o, o, o, n, n, n, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 11, 13, 16, 48, 18, 23, 33, 10, 18, 45, 8, 17, 19, 18, 21, 50, 9, 20, 12, 13, 34, 14, 15, 35, 14, 36, 37, 16, 38, 39, 40, 17, 41, 42, 43, 44, 46, 47, 20, 49, 22, 23, 24, 25, 26, 27, 28, 51, 30, 52, 31, 53, 29, 54, 29, 55, 56, 32, 57, 32, 58, 59, 60, 61, 62 }, order { single, single, single, single, double, single, 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, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 12, bottom 13, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 14, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 10, bottom 16, below 38, parity clockwise, 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, 61, 62 }, conformers { { x { { 4436, 10, -4 }, { 7517, 10, -4 }, { -37312, 10, -4 }, { -64391, 10, -4 }, { -23448, 10, -4 }, { 3625, 10, -3 }, { -46085, 10, -4 }, { 42547, 10, -4 }, { 53109, 10, -4 }, { -10969, 10, -4 }, { 8677, 10, -4 }, { -7535, 10, -4 }, { 188, 10, -4 }, { -2572, 10, -4 }, { 128, 10, -2 }, { 12078, 10, -4 }, { 23741, 10, -4 }, { -35906, 10, -4 }, { 42587, 10, -4 }, { 53278, 10, -4 }, { -60035, 10, -4 }, { 63135, 10, -4 }, { -68918, 10, -4 }, { -64881, 10, -4 }, { 59737, 10, -4 }, { 76157, 10, -4 }, { -82648, 10, -4 }, { -78611, 10, -4 }, { -87495, 10, -4 }, { 69362, 10, -4 }, { 85782, 10, -4 }, { 82384, 10, -4 }, { -62958, 10, -4 }, { -12664, 10, -4 }, { 1729, 10, -3 }, { -16191, 10, -4 }, { 313, 10, -4 }, { -3937, 10, -4 }, { 84, 10, -3 }, { -10975, 10, -4 }, { 16136, 10, -4 }, { 4192, 10, -4 }, { 19776, 10, -4 }, { 16716, 10, -4 }, { -23151, 10, -4 }, { 20785, 10, -4 }, { 26882, 10, -4 }, { 15232, 10, -4 }, { 39039, 10, -4 }, { -43212, 10, -4 }, { -58697, 10, -4 }, { 49654, 10, -4 }, { 7904, 10, -3 }, { -8963, 10, -3 }, { -824, 10, -2 }, { -98186, 10, -4 }, { 66713, 10, -4 }, { 95924, 10, -4 }, { 89878, 10, -4 }, { -58885, 10, -4 }, { -72694, 10, -4 }, { -56055, 10, -4 } }, y { { -6778, 10, -4 }, { 29556, 10, -4 }, { 18299, 10, -4 }, { -14493, 10, -4 }, { 3387, 10, -4 }, { -20488, 10, -4 }, { 1592, 10, -4 }, { -24213, 10, -4 }, { -16283, 10, -4 }, { 8682, 10, -4 }, { -12641, 10, -4 }, { 2065, 10, -4 }, { 6875, 10, -4 }, { -12223, 10, -4 }, { -27011, 10, -4 }, { 16184, 10, -4 }, { -27577, 10, -4 }, { 8714, 10, -4 }, { -10096, 10, -4 }, { -758, 10, -3 }, { 3794, 10, -4 }, { 2546, 10, -4 }, { -4288, 10, -4 }, { 14185, 10, -4 }, { 14349, 10, -4 }, { 642, 10, -4 }, { -1979, 10, -4 }, { 16495, 10, -4 }, { 8412, 10, -4 }, { 24247, 10, -4 }, { 10539, 10, -4 }, { 22342, 10, -4 }, { -27252, 10, -4 }, { 19359, 10, -4 }, { -7115, 10, -4 }, { 2043, 10, -4 }, { 7867, 10, -4 }, { 9408, 10, -4 }, { -16348, 10, -4 }, { -18412, 10, -4 }, { -31933, 10, -4 }, { -32659, 10, -4 }, { 14553, 10, -4 }, { 14638, 10, -4 }, { -5009, 10, -4 }, { -22946, 10, -4 }, { -37893, 10, -4 }, { 35304, 10, -4 }, { -5719, 10, -4 }, { -6091, 10, -4 }, { 20884, 10, -4 }, { 16201, 10, -4 }, { -8492, 10, -4 }, { -8229, 10, -4 }, { 24583, 10, -4 }, { 10211, 10, -4 }, { 33449, 10, -4 }, { 9056, 10, -4 }, { 30049, 10, -4 }, { -34211, 10, -4 }, { -30989, 10, -4 }, { -26719, 10, -4 } }, z { { -5426, 10, -4 }, { -2933, 10, -4 }, { 11695, 10, -4 }, { -16406, 10, -4 }, { 758, 10, -4 }, { -2175, 10, -4 }, { -2269, 10, -4 }, { 9086, 10, -4 }, { 10507, 10, -4 }, { 5867, 10, -4 }, { 6901, 10, -4 }, { 19219, 10, -4 }, { -4548, 10, -4 }, { 17227, 10, -4 }, { 3956, 10, -4 }, { -2167, 10, -4 }, { -6696, 10, -4 }, { 4136, 10, -4 }, { -8264, 10, -4 }, { -37, 10, -4 }, { -1492, 10, -4 }, { -207, 10, -3 }, { -8586, 10, -4 }, { 6452, 10, -4 }, { -8683, 10, -4 }, { 255, 10, -3 }, { -7735, 10, -4 }, { 7302, 10, -4 }, { 209, 10, -4 }, { -10677, 10, -4 }, { 557, 10, -4 }, { -6057, 10, -4 }, { -10202, 10, -4 }, { 7686, 10, -4 }, { 10799, 10, -4 }, { 25949, 10, -4 }, { 24228, 10, -4 }, { -14405, 10, -4 }, { 26789, 10, -4 }, { 13833, 10, -4 }, { 13168, 10, -4 }, { 166, 10, -4 }, { -9784, 10, -4 }, { 7615, 10, -4 }, { -4947, 10, -4 }, { -16163, 10, -4 }, { -8619, 10, -4 }, { -1529, 10, -4 }, { -17493, 10, -4 }, { -8276, 10, -4 }, { 12245, 10, -4 }, { -12305, 10, -4 }, { 7699, 10, -4 }, { -13238, 10, -4 }, { 13484, 10, -4 }, { 87, 10, -3 }, { -15802, 10, -4 }, { 4147, 10, -4 }, { -7605, 10, -4 }, { -17587, 10, -4 }, { -6875, 10, -4 }, { -1725, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341CDD600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 87932, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55877, 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 { "12144603 126 18272656710801159553", "12838862 33 18335974364288125588", "13165053 371 18412824685507666201", "13617811 41 18409727379249397648", "13673619 4 12391515261178658498", "14117953 113 18260841406262725772", "1454969 45 18413952784573601998", "14849402 71 18409451405745659801", "15198563 99 15051745148473793162", "15301273 46 13901905592550907331", "15728490 51 18272650156063718383", "15840311 113 18335144154908251894", "15890870 6 18335707170230304292", "16992752 21 17561084705248418233", "16992787 43 18408041822990291268", "1754911 235 18342178864688666836", "18365409 1 18201717418029448591", "20105231 36 15339116845120942319", "20157964 124 18260268517290646722", "21049683 271 18201717362484867889", "21150785 3 18342457045214548944", "21521721 280 18259989245178407139", "21585482 57 18335983168358873628", "23522609 53 17844264946941471545", "23559900 14 18201145599885548747", "24771293 8 18409454669857377972", "397638 26 14996286920467485009", "4073 2 18408045109125868419", "437795 163 18340767156267877887", "4625314 4 18341332193179525894", "5776283 40 18201434818214125163", "6004065 56 18411139177479305788", "6081469 158 16298384631488432462" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63074, 10, -2 }, { 2902, 10, -2 }, { 293, 10, -2 }, { 123, 10, -2 }, { 1109, 10, -2 }, { 91, 10, -2 }, { 24, 10, -2 }, { -1118, 10, -2 }, { -643, 10, -2 }, { -231, 10, -2 }, { -31, 10, -2 }, { 63, 10, -2 }, { 24, 10, -2 }, { -311, 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 { 1341387, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3488, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 92, 65, 81, 54, 45, 13, 8, 74, 84, 62, 101, 77, 69, 46, 103, 20, 80, 99, 47, 36, 82, 14, 73, 28, 49, 86, 94, 40, 104, 32, 63, 37, 43, 79, 78, 66, 15, 91, 9, 41, 102, 72, 30, 16, 48, 93, 60, 98, 7, 22, 53, 95, 55, 50, 10, 34, 75, 70, 17, 57, 12, 100, 11, 42, 24, 52, 85, 19, 88, 89, 44, 61, 97, 96, 67, 2, 25, 76, 58, 5, 38, 90, 33, 3, 21, 68, 27, 56, 6, 64, 71, 87, 83, 31, 39, 18, 26, 35, 29, 59, 23, 51, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.56", "10 0.3", "11 0.28", "13 0.28", "16 0.28", "17 0.26", "18 0.69", "19 -0.3", "2 -0.68", "20 0.17", "21 0.12", "22 0.05", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "4 -0.36", "45 0.37", "48 0.4", "49 0.15", "5 -0.73", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.31", "7 -0.55", "8 -0.42", "9 -0.23" } }, { 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 { 112, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 6 8 9 19 20 rings", "6 1 10 11 12 13 14 rings", "6 21 23 24 27 28 29 rings", "6 22 25 26 30 31 32 rings" } } }, count { heavy-atom 33, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }