PC-Compounds ::= { { id { id cid 21933448 }, 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 }, element { s, o, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 2, 3, 4, 15, 6, 7, 21, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 14, 33, 34, 13, 35, 36, 16, 37, 38, 15, 17, 18, 39, 40, 41, 19, 42, 20, 43, 20, 44, 45 }, order { single, double, 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, double, double, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -37902, 10, -4 }, { -24874, 10, -4 }, { -43402, 10, -4 }, { -47679, 10, -4 }, { 1725, 10, -3 }, { 2706, 10, -3 }, { 2669, 10, -4 }, { 41476, 10, -4 }, { -7166, 10, -4 }, { 51343, 10, -4 }, { -21745, 10, -4 }, { 65716, 10, -4 }, { 75977, 10, -4 }, { -26884, 10, -4 }, { -34259, 10, -4 }, { 90305, 10, -4 }, { -24129, 10, -4 }, { -38881, 10, -4 }, { -2875, 10, -3 }, { -36125, 10, -4 }, { 18142, 10, -4 }, { 20008, 10, -4 }, { 26146, 10, -4 }, { 24468, 10, -4 }, { 1742, 10, -4 }, { 119, 10, -4 }, { 4241, 10, -3 }, { 43975, 10, -4 }, { -5821, 10, -4 }, { -4607, 10, -4 }, { 50578, 10, -4 }, { 48748, 10, -4 }, { -22077, 10, -4 }, { -28141, 10, -4 }, { 66387, 10, -4 }, { 68299, 10, -4 }, { 75269, 10, -4 }, { 73554, 10, -4 }, { 91486, 10, -4 }, { 97185, 10, -4 }, { 93204, 10, -4 }, { -18651, 10, -4 }, { -44582, 10, -4 }, { -26655, 10, -4 }, { -39715, 10, -4 } }, y { { 16096, 10, -4 }, { 22164, 10, -4 }, { 20137, 10, -4 }, { 16634, 10, -4 }, { 362, 10, -4 }, { 2558, 10, -4 }, { 3095, 10, -4 }, { -78, 10, -4 }, { 654, 10, -4 }, { 248, 10, -3 }, { 3311, 10, -4 }, { -489, 10, -4 }, { 1682, 10, -4 }, { -5861, 10, -4 }, { -957, 10, -4 }, { -1011, 10, -4 }, { -19503, 10, -4 }, { -9697, 10, -4 }, { -28241, 10, -4 }, { -23338, 10, -4 }, { -9975, 10, -4 }, { 686, 10, -3 }, { 1286, 10, -3 }, { -4074, 10, -4 }, { 13486, 10, -4 }, { -3254, 10, -4 }, { -10454, 10, -4 }, { 6381, 10, -4 }, { -9448, 10, -4 }, { 744, 10, -3 }, { 12915, 10, -4 }, { -3822, 10, -4 }, { 13891, 10, -4 }, { 2037, 10, -4 }, { -1087, 10, -3 }, { 589, 10, -3 }, { 12009, 10, -4 }, { -4829, 10, -4 }, { -11366, 10, -4 }, { 69, 10, -3 }, { 5606, 10, -4 }, { -23705, 10, -4 }, { -6286, 10, -4 }, { -38872, 10, -4 }, { -30147, 10, -4 } }, z { { 5839, 10, -4 }, { 8913, 10, -4 }, { -7191, 10, -4 }, { 16801, 10, -4 }, { -1351, 10, -3 }, { -1972, 10, -4 }, { -969, 10, -3 }, { -6381, 10, -4 }, { -21188, 10, -4 }, { 5036, 10, -4 }, { -17236, 10, -4 }, { 704, 10, -4 }, { 11847, 10, -4 }, { -6424, 10, -4 }, { 4352, 10, -4 }, { 7515, 10, -4 }, { -7357, 10, -4 }, { 14195, 10, -4 }, { 2486, 10, -4 }, { 1326, 10, -3 }, { -17075, 10, -4 }, { -2191, 10, -3 }, { 1675, 10, -4 }, { 6367, 10, -4 }, { -6295, 10, -4 }, { -1129, 10, -4 }, { -9812, 10, -4 }, { -14886, 10, -4 }, { -25195, 10, -4 }, { -29432, 10, -4 }, { 8322, 10, -4 }, { 13628, 10, -4 }, { -14674, 10, -4 }, { -26061, 10, -4 }, { -2784, 10, -4 }, { -7841, 10, -4 }, { 15467, 10, -4 }, { 2033, 10, -3 }, { 4171, 10, -4 }, { 15853, 10, -4 }, { -708, 10, -4 }, { -15729, 10, -4 }, { 2278, 10, -3 }, { 1733, 10, -4 }, { 20922, 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 "014EAD8800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 259317, 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 { "11036077 4 18187649106843395115", "11089746 13 12607402200919215674", "11315181 36 18336820978770078244", "11370993 144 18341616966949680342", "12035758 1 18057351490674604745", "12091667 2 17917704721890436916", "12596602 18 18261391191777296632", "12616971 3 17168150044354135430", "13941219 33 17095799915239559424", "14844126 61 18338238279624479899", "15183329 4 16153702142551660394", "15348495 7 18340484565037130512", "15716309 27 17022902346559238196", "15880784 105 17531530991991967036", "17093844 174 18272362088533546306", "17780758 139 18334856125737327528", "17844677 252 18272088357488703180", "20281389 69 16343699955044054086", "21033648 29 17417266367403984405", "21150785 3 8646764509404530688", "21307412 95 11603404117424890089", "21401589 2 17559412270789894737", "21403212 168 17894632501300607677", "22288116 15 9943518635888461392", "23466295 7 14708638293267203299", "23522609 53 17387158445639970852", "2838139 119 12751238130110872074", "312425 54 18335421236639833578", "328310 630 14764060234012645898", "4169191 19 14764052537663477298", "484985 159 17240474853930313883", "4938544 92 18260263010625758324", "5364581 5 18199743816575434520", "58260988 114 16371305414809686155", "6431902 208 15502369020351540882", "9953998 17 18333728014418440112", "9981440 41 17845941728038494031" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39783, 10, -2 }, { 1891, 10, -2 }, { 217, 10, -2 }, { 17, 10, -1 }, { 5838, 10, -2 }, { 78, 10, -2 }, { 27, 10, -2 }, { 2, 10, -2 }, { -987, 10, -2 }, { -525, 10, -2 }, { -65, 10, -2 }, { -121, 10, -2 }, { -25, 10, -2 }, { -31, 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 { 775449, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2392, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 142, 49, 125, 16, 14, 80, 138, 103, 148, 56, 68, 44, 15, 118, 114, 3, 129, 146, 136, 110, 2, 6, 5, 154, 151, 105, 82, 92, 21, 117, 143, 132, 7, 120, 8, 39, 32, 139, 33, 113, 104, 134, 35, 72, 64, 131, 108, 84, 144, 40, 124, 77, 152, 29, 86, 27, 126, 85, 141, 45, 133, 89, 67, 18, 111, 65, 83, 50, 31, 119, 91, 69, 19, 20, 51, 48, 140, 11, 17, 34, 96, 42, 46, 112, 59, 145, 121, 74, 90, 28, 79, 55, 149, 41, 12, 97, 13, 87, 75, 4, 73, 95, 43, 9, 60, 107, 127, 78, 150, 52, 58, 99, 71, 63, 70, 25, 135, 38, 53, 26, 116, 61, 106, 62, 37, 23, 128, 30, 36, 94, 98, 47, 54, 22, 115, 137, 57, 93, 88, 81, 66, 76, 102, 122, 10, 109, 101, 123, 147, 100, 153, 130 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 1.46", "11 0.14", "14 -0.14", "15 -0.01", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.82", "20 -0.15", "3 -0.82", "4 -0.82", "42 0.15", "43 0.15", "44 0.15", "45 0.15" } }, { 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 { 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 { "6", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 14 15 17 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }