PC-Compound ::= { id { id cid 67927911 }, 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, 63 }, element { s, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 22, 23, 24, 24, 25, 25, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 16, 26, 6, 7, 8, 11, 13, 14, 24, 26, 57, 11, 31, 32, 9, 33, 34, 10, 35, 36, 10, 37, 38, 39, 40, 12, 41, 42, 43, 44, 15, 17, 16, 18, 20, 21, 19, 45, 25, 46, 23, 26, 23, 47, 27, 49, 24, 28, 29, 48, 50, 51, 52, 27, 53, 56, 30, 54, 55, 58, 59, 60, 61, 62, 63 }, order { 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, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 6, bottom 12, below 41, parity any, type tetrahedral }, tetrahedral { center 22, above 24, top 29, bottom 28, below 48, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -34946, 10, -4 }, { 3175, 10, -3 }, { 405, 10, -3 }, { -17349, 10, -4 }, { 31217, 10, -4 }, { -3605, 10, -4 }, { -4245, 10, -4 }, { 10155, 10, -4 }, { 4622, 10, -4 }, { 14062, 10, -4 }, { -9769, 10, -4 }, { 618, 10, -4 }, { -10321, 10, -4 }, { -30947, 10, -4 }, { -17199, 10, -4 }, { -39868, 10, -4 }, { 376, 10, -3 }, { -36094, 10, -4 }, { 10681, 10, -4 }, { -10183, 10, -4 }, { -5333, 10, -3 }, { 50398, 10, -4 }, { 3704, 10, -4 }, { 45486, 10, -4 }, { -49471, 10, -4 }, { 25195, 10, -4 }, { -58106, 10, -4 }, { 44532, 10, -4 }, { 47642, 10, -4 }, { 47562, 10, -4 }, { -11276, 10, -4 }, { 3018, 10, -4 }, { -6847, 10, -4 }, { -13476, 10, -4 }, { 301, 10, -3 }, { 18865, 10, -4 }, { -1277, 10, -4 }, { 10416, 10, -4 }, { 24439, 10, -4 }, { 13153, 10, -4 }, { -16514, 10, -4 }, { 11096, 10, -4 }, { 529, 10, -4 }, { -1713, 10, -4 }, { 9671, 10, -4 }, { -30062, 10, -4 }, { -15485, 10, -4 }, { 61315, 10, -4 }, { -60255, 10, -4 }, { 8838, 10, -4 }, { 50551, 10, -4 }, { 47996, 10, -4 }, { -531, 10, -2 }, { 48724, 10, -4 }, { 3369, 10, -3 }, { -68513, 10, -4 }, { 25465, 10, -4 }, { 369, 10, -2 }, { 51839, 10, -4 }, { 52206, 10, -4 }, { 43942, 10, -4 }, { 58335, 10, -4 }, { 42661, 10, -4 } }, y { { -27084, 10, -4 }, { -36224, 10, -4 }, { 29061, 10, -4 }, { -1498, 10, -4 }, { -14549, 10, -4 }, { 1733, 10, -3 }, { 39224, 10, -4 }, { 35851, 10, -4 }, { 51584, 10, -4 }, { 49382, 10, -4 }, { 10083, 10, -4 }, { 5223, 10, -4 }, { -13714, 10, -4 }, { 58, 10, -3 }, { -25968, 10, -4 }, { -10257, 10, -4 }, { -14171, 10, -4 }, { 1345, 10, -3 }, { -26199, 10, -4 }, { -38047, 10, -4 }, { -8145, 10, -4 }, { 1394, 10, -4 }, { -38153, 10, -4 }, { -1307, 10, -3 }, { 15487, 10, -4 }, { -26178, 10, -4 }, { 4681, 10, -4 }, { 8642, 10, -4 }, { 957, 10, -3 }, { 1716, 10, -4 }, { 20192, 10, -4 }, { 10779, 10, -4 }, { 36713, 10, -4 }, { 41163, 10, -4 }, { 37256, 10, -4 }, { 30447, 10, -4 }, { 60728, 10, -4 }, { 52494, 10, -4 }, { 49258, 10, -4 }, { 57336, 10, -4 }, { 1667, 10, -3 }, { 5784, 10, -4 }, { 12601, 10, -4 }, { -4106, 10, -4 }, { -524, 10, -3 }, { 22429, 10, -4 }, { -47525, 10, -4 }, { 1001, 10, -4 }, { -16499, 10, -4 }, { -47637, 10, -4 }, { -195, 10, -2 }, { -16992, 10, -4 }, { 25542, 10, -4 }, { 18775, 10, -4 }, { 9884, 10, -4 }, { 6212, 10, -4 }, { -7276, 10, -4 }, { 10554, 10, -4 }, { 19647, 10, -4 }, { 4843, 10, -4 }, { 7813, 10, -4 }, { 275, 10, -4 }, { -8038, 10, -4 } }, z { { 2402, 10, -4 }, { 203, 10, -3 }, { 703, 10, -4 }, { 387, 10, -3 }, { -6192, 10, -4 }, { -3246, 10, -4 }, { 7169, 10, -4 }, { -10724, 10, -4 }, { 6815, 10, -4 }, { -4967, 10, -4 }, { 8786, 10, -4 }, { 18868, 10, -4 }, { 2313, 10, -4 }, { 437, 10, -4 }, { 129, 10, -3 }, { -772, 10, -4 }, { 1358, 10, -4 }, { -2266, 10, -4 }, { -299, 10, -4 }, { -326, 10, -4 }, { -4251, 10, -4 }, { -6317, 10, -4 }, { -1107, 10, -4 }, { -795, 10, -3 }, { -5767, 10, -4 }, { -1253, 10, -4 }, { -6728, 10, -4 }, { 5949, 10, -4 }, { -18984, 10, -4 }, { 19159, 10, -4 }, { -1053, 10, -3 }, { -8972, 10, -4 }, { 17495, 10, -4 }, { 1561, 10, -4 }, { -18936, 10, -4 }, { -14563, 10, -4 }, { 5629, 10, -4 }, { 16078, 10, -4 }, { -143, 10, -3 }, { -12433, 10, -4 }, { 14391, 10, -4 }, { 15773, 10, -4 }, { 27058, 10, -4 }, { 24122, 10, -4 }, { 611, 10, -4 }, { -1567, 10, -4 }, { -1009, 10, -4 }, { -5169, 10, -4 }, { -5069, 10, -4 }, { -2429, 10, -4 }, { -659, 10, -4 }, { -17869, 10, -4 }, { -7687, 10, -4 }, { 6396, 10, -4 }, { 4904, 10, -4 }, { -9413, 10, -4 }, { -1029, 10, -3 }, { -20864, 10, -4 }, { -18089, 10, -4 }, { -27745, 10, -4 }, { 275, 10, -2 }, { 20445, 10, -4 }, { 19831, 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 "040C7F6700000010" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1033327, 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 { 50776, 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 { "10498660 4 18410584998165334774", "10675989 125 17614273369851663109", "10930396 42 18196622230386786376", "1100329 8 18267026235280396925", "11049842 53 17979065312667008569", "11112241 14 16484701428641763970", "12788726 201 18194122902089300242", "13140716 1 18264775363502219859", "13165053 371 18272643516483012569", "1361 2 18410572924680105800", "13617811 41 18409439272510449989", "13642711 20 18266723715122393869", "13911987 19 18335436654807210748", "140371 6 18341341049581405849", "14117953 113 18410571769644776068", "14363568 33 18337122258373708227", "144659 178 18340769333531694249", "14790565 3 17620198629318922489", "14849402 71 18339933615634297657", "14955137 171 18265355987345635161", "15081414 286 18340498802310709379", "15320467 1 18410576205966600124", "15439362 3 18338231699787505165", "15664445 248 18410006667807582240", "17852330 53 8211879245237859389", "19930381 70 18337391539437352164", "20642791 239 18338247058014912746", "20715895 44 18044370535241340631", "20764821 26 17977112254093928876", "22113638 7 18339076098804479724", "22311459 1 18193839468693145859", "23558518 356 17327179849736329579", "23559900 14 18198340864885580048", "24771293 8 18201424913428560544", "24771750 20 18118131500761927981", "3178227 256 18337404798744960019", "350125 39 18337399361195524227", "4353968 344 18125723375660639638", "463206 1 18409455807685484324", "5265222 85 16894842531836362852", "532947 4 18268992157866096600", "57307002 19 18126543812849964928", "6004065 56 18340473548245413413", "653340 110 18123462775147149792" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60042, 10, -2 }, { 1039, 10, -2 }, { 651, 10, -2 }, { 12, 10, -1 }, { 98, 10, -2 }, { 513, 10, -2 }, { -19, 10, -2 }, { -119, 10, -2 }, { 25, 10, -1 }, { -246, 10, -2 }, { -1, 10, -2 }, { -132, 10, -2 }, { 47, 10, -2 }, { 21, 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 { 1260059, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3404, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 16, 12, 156, 176, 150, 58, 43, 153, 165, 60, 191, 128, 50, 181, 161, 121, 73, 19, 169, 164, 170, 69, 117, 96, 53, 145, 159, 102, 89, 62, 129, 155, 66, 138, 134, 15, 135, 84, 160, 179, 188, 47, 163, 82, 162, 107, 38, 22, 136, 148, 93, 77, 131, 143, 182, 133, 97, 40, 59, 26, 157, 180, 186, 14, 130, 110, 64, 139, 108, 154, 171, 30, 21, 122, 6, 35, 141, 54, 52, 29, 184, 142, 94, 183, 178, 147, 140, 120, 2, 76, 132, 8, 151, 13, 172, 68, 125, 92, 166, 91, 79, 116, 175, 106, 86, 168, 187, 18, 88, 149, 28, 126, 67, 51, 118, 55, 104, 23, 57, 167, 173, 44, 101, 90, 100, 61, 158, 32, 17, 85, 123, 189, 109, 27, 174, 71, 9, 49, 177, 42, 146, 113, 36, 39, 56, 190, 25, 81, 33, 75, 5, 63, 70, 144, 72, 41, 74, 111, 48, 24, 7, 152, 83, 105, 119, 11, 112, 114, 78, 45, 20, 95, 1, 37, 103, 124, 4, 137, 46, 99, 10, 115, 3, 65, 80, 98, 185, 87, 127, 34, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "31", "1 -0.2", "11 0.37", "13 0.1", "14 0.1", "15 0.1", "16 0.1", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "23 -0.15", "24 0.3", "25 -0.15", "26 0.54", "27 -0.15", "3 -0.81", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "49 0.15", "5 -0.73", "50 0.15", "53 0.15", "56 0.15", "57 0.37", "6 0.27", "7 0.27", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 94, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 2 acceptor", "1 29 hydrophobe", "1 3 cation", "1 30 hydrophobe", "1 4 cation", "1 5 donor", "5 3 7 8 9 10 rings", "6 1 4 13 14 15 16 rings", "6 13 15 17 19 20 23 rings", "6 14 16 18 21 25 27 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }