PC-Compounds ::= { { id { id cid 60469522 }, 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 }, element { s, f, o, o, o, 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, 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, 1, 1, 2, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 3, 4, 7, 15, 25, 16, 9, 10, 13, 11, 12, 16, 23, 45, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 14, 16, 39, 40, 41, 42, 17, 18, 20, 43, 21, 44, 20, 21, 22, 46, 47, 24, 48, 49, 25, 26, 27, 50, 51, 28, 29, 52, 53, 54, 55, 30, 56, 30, 57, 58 }, order { double, double, 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, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 6, top 14, bottom 16, below 39, 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 }, conformers { { x { { 27795, 10, -4 }, { -6187, 10, -3 }, { 24796, 10, -4 }, { 3449, 10, -3 }, { -24101, 10, -4 }, { -6935, 10, -4 }, { 13485, 10, -4 }, { -39527, 10, -4 }, { 1571, 10, -4 }, { -8722, 10, -4 }, { 15252, 10, -4 }, { 4758, 10, -4 }, { -19885, 10, -4 }, { -17825, 10, -4 }, { 37169, 10, -4 }, { -27945, 10, -4 }, { 36191, 10, -4 }, { 45532, 10, -4 }, { 51943, 10, -4 }, { 43577, 10, -4 }, { 52919, 10, -4 }, { 59841, 10, -4 }, { -49426, 10, -4 }, { 5219, 10, -3 }, { -605, 10, -2 }, { -48113, 10, -4 }, { 60427, 10, -4 }, { -70261, 10, -4 }, { -57875, 10, -4 }, { -68949, 10, -4 }, { -3213, 10, -4 }, { 357, 10, -3 }, { -1456, 10, -3 }, { -13959, 10, -4 }, { 21129, 10, -4 }, { 20373, 10, -4 }, { 9463, 10, -4 }, { 3009, 10, -4 }, { -25115, 10, -4 }, { -10634, 10, -4 }, { -27272, 10, -4 }, { -14553, 10, -4 }, { 29717, 10, -4 }, { 46436, 10, -4 }, { -41337, 10, -4 }, { 42709, 10, -4 }, { 59381, 10, -4 }, { 69341, 10, -4 }, { 62601, 10, -4 }, { 42866, 10, -4 }, { 49356, 10, -4 }, { -39853, 10, -4 }, { 6964, 10, -3 }, { 63131, 10, -4 }, { 54719, 10, -4 }, { -78883, 10, -4 }, { -56866, 10, -4 }, { -76549, 10, -4 } }, y { { 26161, 10, -4 }, { 15053, 10, -4 }, { 27912, 10, -4 }, { 3654, 10, -3 }, { -16033, 10, -4 }, { 7048, 10, -4 }, { 2164, 10, -3 }, { 1211, 10, -4 }, { 16781, 10, -4 }, { 10936, 10, -4 }, { 17867, 10, -4 }, { 11905, 10, -4 }, { 5806, 10, -4 }, { 1404, 10, -4 }, { 113, 10, -2 }, { -4446, 10, -4 }, { 1282, 10, -4 }, { 9566, 10, -4 }, { -12204, 10, -4 }, { -10471, 10, -4 }, { -2185, 10, -4 }, { -24769, 10, -4 }, { -5136, 10, -4 }, { -35566, 10, -4 }, { 2077, 10, -4 }, { -18632, 10, -4 }, { -48224, 10, -4 }, { -4206, 10, -4 }, { -24914, 10, -4 }, { -17702, 10, -4 }, { 26663, 10, -4 }, { 13763, 10, -4 }, { 358, 10, -3 }, { 20565, 10, -4 }, { 25504, 10, -4 }, { 8229, 10, -4 }, { 2022, 10, -4 }, { 15271, 10, -4 }, { 15458, 10, -4 }, { -6834, 10, -4 }, { -2283, 10, -4 }, { 9616, 10, -4 }, { 2401, 10, -4 }, { 17219, 10, -4 }, { 11043, 10, -4 }, { -18213, 10, -4 }, { -3427, 10, -4 }, { -22585, 10, -4 }, { -28597, 10, -4 }, { -38042, 10, -4 }, { -31759, 10, -4 }, { -24885, 10, -4 }, { -46164, 10, -4 }, { -5251, 10, -3 }, { -55726, 10, -4 }, { 1411, 10, -4 }, { -35423, 10, -4 }, { -22593, 10, -4 } }, z { { 9164, 10, -4 }, { 2671, 10, -4 }, { 23213, 10, -4 }, { 162, 10, -3 }, { -10539, 10, -4 }, { -1312, 10, -3 }, { 914, 10, -4 }, { -6581, 10, -4 }, { -20114, 10, -4 }, { 941, 10, -4 }, { -13398, 10, -4 }, { 8071, 10, -4 }, { -19798, 10, -4 }, { -34244, 10, -4 }, { 7452, 10, -4 }, { -11855, 10, -4 }, { 17108, 10, -4 }, { -3577, 10, -4 }, { 471, 10, -3 }, { 15737, 10, -4 }, { -4947, 10, -4 }, { 3244, 10, -4 }, { 1293, 10, -4 }, { -454, 10, -3 }, { 5752, 10, -4 }, { 4565, 10, -4 }, { -6294, 10, -4 }, { 13486, 10, -4 }, { 12301, 10, -4 }, { 16761, 10, -4 }, { -2038, 10, -3 }, { -30441, 10, -4 }, { 6572, 10, -4 }, { 1662, 10, -4 }, { -18595, 10, -4 }, { -14264, 10, -4 }, { 8368, 10, -4 }, { 18341, 10, -4 }, { -1992, 10, -3 }, { -35058, 10, -4 }, { -3842, 10, -3 }, { -407, 10, -2 }, { 25759, 10, -4 }, { -11233, 10, -4 }, { -8466, 10, -4 }, { 23314, 10, -4 }, { -13597, 10, -4 }, { -1806, 10, -4 }, { 13155, 10, -4 }, { 681, 10, -4 }, { -14429, 10, -4 }, { 1492, 10, -4 }, { -11834, 10, -4 }, { 3409, 10, -4 }, { -11855, 10, -4 }, { 16958, 10, -4 }, { 14857, 10, -4 }, { 22783, 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 "039AB11200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 614535, 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 { 45688, 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 { "10319926 262 18339654408093837797", "10692045 39 17417822724909797087", "10764073 3 18270122310270195173", "10883706 89 18199199403921687705", "10904742 38 10591459712455000326", "10928967 22 17750493196013155786", "11089746 13 12463306815977875221", "11135926 11 18196074746563546460", "11374522 165 15337723639192308131", "117089 54 18125731093321438870", "11991303 11 14709420957148146927", "12107183 9 17917711292678774569", "12128747 34 18412266155565027169", "12342043 65 18260263040653164220", "12422481 6 18412824698797743167", "12623949 98 18115026423726191534", "12633257 1 17060333075878861788", "13383661 66 18189622653154482994", "13533116 47 18339364166208174624", "13673619 4 18040713658256666124", "13782708 43 18187079572805550131", "14251764 30 18260548892243968122", "14347424 109 18202562903626240920", "14420673 8 18335139739856009231", "14556957 393 13334728008183968583", "14767858 380 13912323481908250605", "15301273 46 17748821943656678717", "15350500 55 11599710780362476218", "15352257 5 18113620105462894795", "15475509 35 18339083795206629738", "15669420 48 15791740723901220894", "15728490 83 17836646328005236566", "16120349 189 9366474030189635802", "1813 80 16298657395685963533", "19246450 95 17201637749130327187", "19303781 99 18120921825599265142", "20554085 129 14476963359633485295", "20715895 44 12823302311863578402", "20775530 9 18126550234047728502", "21315759 148 18116995683754382809", "21421861 104 17846216687518499324", "21641784 216 13912590654939421511", "21968339 14 8430324528321111190", "22033318 11 17844554174271192537", "2260408 40 18339912814453724528", "2303208 19 17894905252655336797", "23516275 100 10879983645316670242", "2748736 6 13542459878037815139", "2838139 119 10519993646971572055", "3117164 225 18342737459656032327", "3459 39 14620799258607025603", "3862424 121 15502958401539373491", "4435113 14 18114194071770599522", "46194498 28 17821444669338492676", "5104073 3 17130700763821079037", "513202 73 18336831896909871001", "5372103 7 9006762182127802214", "6669772 16 13047095873404732950", "6700243 42 17096078074786816230", "7918774 8 17095518530815799591", "86090 222 17749387083194570162", "9980921 177 18270416988429840043" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58141, 10, -2 }, { 1895, 10, -2 }, { 413, 10, -2 }, { 218, 10, -2 }, { 1722, 10, -2 }, { 299, 10, -2 }, { -118, 10, -2 }, { 1726, 10, -2 }, { 756, 10, -2 }, { -825, 10, -2 }, { 25, 10, -2 }, { 104, 10, -2 }, { -64, 10, -2 }, { 298, 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 { 1207258, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3341, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 35, 63, 144, 69, 67, 8, 118, 68, 123, 142, 75, 102, 42, 119, 21, 54, 15, 65, 52, 49, 103, 132, 5, 51, 86, 79, 131, 84, 23, 37, 133, 72, 104, 134, 98, 141, 82, 58, 111, 126, 30, 115, 25, 61, 125, 121, 107, 33, 64, 56, 145, 7, 81, 29, 94, 74, 143, 66, 76, 73, 116, 80, 129, 139, 38, 95, 99, 44, 109, 120, 59, 96, 114, 22, 50, 122, 140, 112, 31, 78, 92, 16, 91, 87, 41, 48, 101, 100, 71, 43, 70, 17, 130, 108, 117, 36, 137, 53, 90, 14, 32, 85, 12, 39, 136, 89, 13, 18, 28, 124, 40, 62, 27, 34, 93, 83, 20, 88, 138, 128, 11, 3, 2, 60, 4, 55, 105, 47, 135, 45, 10, 24, 106, 97, 46, 9, 6, 57, 110, 127, 113, 26, 77, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.45", "10 0.27", "11 0.36", "12 0.36", "13 0.33", "15 -0.01", "16 0.57", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.14", "23 0.12", "25 0.19", "26 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "4 -0.65", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "5 -0.57", "52 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.81", "7 -0.85", "8 -0.55", "9 0.27" } }, { 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 { 92, 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 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 donor", "6 15 17 18 19 20 21 rings", "6 23 25 26 28 29 30 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }