PC-Compounds ::= { { id { id cid 52937413 }, 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 }, element { s, f, f, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 17, 18, 19, 19, 21, 21, 22, 22, 24, 25, 25 }, aid2 { 18, 27, 24, 26, 11, 17, 20, 23, 27, 19, 20, 35, 23, 27, 39, 12, 13, 16, 14, 15, 14, 28, 15, 29, 31, 32, 18, 30, 20, 33, 34, 23, 21, 22, 24, 36, 25, 37, 26, 26, 38 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { planar { left 16, ltop 10, lbottom 30, right 18, rtop 1, rbottom 23, parity same, type planar } }, 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 }, conformers { { x { { 49311, 10, -4 }, { -73389, 10, -4 }, { -8741, 10, -3 }, { -5411, 10, -4 }, { -29313, 10, -4 }, { 78921, 10, -4 }, { 65955, 10, -4 }, { -35502, 10, -4 }, { 74751, 10, -4 }, { 3561, 10, -3 }, { 804, 10, -3 }, { 2761, 10, -3 }, { 29824, 10, -4 }, { 13825, 10, -4 }, { 16039, 10, -4 }, { 49985, 10, -4 }, { -1361, 10, -3 }, { 56564, 10, -4 }, { -48748, 10, -4 }, { -27017, 10, -4 }, { -54654, 10, -4 }, { -55901, 10, -4 }, { 71285, 10, -4 }, { -67714, 10, -4 }, { -6896, 10, -3 }, { -74866, 10, -4 }, { 64774, 10, -4 }, { 31983, 10, -4 }, { 35926, 10, -4 }, { 55605, 10, -4 }, { 799, 10, -3 }, { 11586, 10, -4 }, { -9313, 10, -4 }, { -1515, 10, -3 }, { -31932, 10, -4 }, { -49759, 10, -4 }, { -51417, 10, -4 }, { -74534, 10, -4 }, { 84465, 10, -4 } }, y { { 16227, 10, -4 }, { 401, 10, -4 }, { 15079, 10, -4 }, { -18346, 10, -4 }, { -12871, 10, -4 }, { -6725, 10, -4 }, { 36498, 10, -4 }, { -884, 10, -4 }, { 15572, 10, -4 }, { -12533, 10, -4 }, { -16435, 10, -4 }, { -10758, 10, -4 }, { -16255, 10, -4 }, { -1271, 10, -3 }, { -18207, 10, -4 }, { -10514, 10, -4 }, { -10634, 10, -4 }, { 1109, 10, -4 }, { 3196, 10, -4 }, { -8322, 10, -4 }, { -277, 10, -4 }, { 1069, 10, -3 }, { 2431, 10, -4 }, { 3739, 10, -4 }, { 14706, 10, -4 }, { 11229, 10, -4 }, { 24594, 10, -4 }, { -7922, 10, -4 }, { -17682, 10, -4 }, { -19507, 10, -4 }, { -11494, 10, -4 }, { -21108, 10, -4 }, { -731, 10, -4 }, { -16136, 10, -4 }, { 2057, 10, -4 }, { -6045, 10, -4 }, { 13464, 10, -4 }, { 20537, 10, -4 }, { 18497, 10, -4 } }, z { { -3603, 10, -4 }, { -20401, 10, -4 }, { -2086, 10, -4 }, { -1176, 10, -4 }, { -10194, 10, -4 }, { 4065, 10, -4 }, { -6463, 10, -4 }, { 907, 10, -3 }, { -1127, 10, -4 }, { 1335, 10, -4 }, { -356, 10, -4 }, { 12623, 10, -4 }, { -10799, 10, -4 }, { 11778, 10, -4 }, { -11645, 10, -4 }, { 2221, 10, -4 }, { 7596, 10, -4 }, { 321, 10, -4 }, { 6219, 10, -4 }, { 97, 10, -3 }, { -593, 10, -3 }, { 15562, 10, -4 }, { 1388, 10, -4 }, { -8737, 10, -4 }, { 12756, 10, -4 }, { 606, 10, -4 }, { -3993, 10, -4 }, { 22167, 10, -4 }, { -19686, 10, -4 }, { 4661, 10, -4 }, { 20857, 10, -4 }, { -21123, 10, -4 }, { 9588, 10, -4 }, { 16944, 10, -4 }, { 18137, 10, -4 }, { -13649, 10, -4 }, { 25067, 10, -4 }, { 20027, 10, -4 }, { -867, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0327C2C500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 716539, 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 { 40608, 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 { "10 15 17095243613716300610", "10280341 67 18128528457414398672", "10554248 39 17988650649169290070", "106641 1 13407081418758617390", "11135609 127 17917141802366160544", "11315181 36 18412543203211092619", "13540713 4 15142343738388247890", "13540713 5 15983157855270768538", "13668630 136 13183013026080594575", "13673619 4 9727633895102756402", "13685833 64 9943806686032762706", "14117953 113 18130798850388388572", "14251757 52 18408323272059580616", "14598715 104 17167849851825851781", "15183329 4 17775286062364408889", "15276724 80 18336824195722188589", "15301273 46 15719390599572482714", "15840311 113 18334016099328493292", "16989713 51 17130697470178127247", "17134984 74 12823302282548082644", "17686467 74 17967816077139725345", "1818759 1 8502372265245850592", "18335252 114 18343301466635534748", "19301679 30 12324502218146497066", "20157964 124 18411702059087764214", "2026 5 11239738352698497820", "20567600 247 9655586192917108908", "20715895 44 18342463673198152750", "20721686 124 18342741776505484278", "21033648 29 17095807737171454450", "21150785 3 17918272048262811671", "21298829 104 18343026587969585169", "21344244 181 12031789175832645228", "22224240 67 17458063763722756635", "23522609 53 17488483900741671361", "23576562 1 17345461764061754328", "255183 451 17842849815928003126", "2838139 119 18408318900331421428", "306946 40 17095793349268637045", "3103668 31 16126665245270515239", "328310 630 18413114974199145289", "33382 64 9223239533647135846", "33532 11 9511460017887856133", "397638 26 16515687749265978841", "397830 11 17823151153675363883", "4073 2 18343587318153213543", "4169191 19 18410858759196334281", "4258327 124 18271812358484414687", "44555599 121 18413673513184367000", "465052 167 11025793215681089698", "5047190 47 18129940212252250232", "5104073 3 14274037566034603767", "5470011 282 12391510893275624122", "5718773 13 9511468805491086168", "5911458 16 18344151388454347377", "59682541 35 17676496038690389945", "6328613 192 18413109480482306305", "6898599 12 18128818732029642094", "9962374 69 9943226117901830466", "999808 66 11384114167958028069" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51151, 10, -2 }, { 2772, 10, -2 }, { 247, 10, -2 }, { 125, 10, -2 }, { 1718, 10, -2 }, { 164, 10, -2 }, { 6, 10, -2 }, { 2026, 10, -2 }, { 239, 10, -2 }, { -454, 10, -2 }, { 42, 10, -2 }, { 169, 10, -2 }, { -12, 10, -2 }, { -163, 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 { 1098178, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2846, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 265, 221, 194, 160, 108, 43, 198, 219, 29, 115, 104, 273, 257, 272, 268, 277, 34, 171, 58, 157, 131, 175, 172, 92, 245, 53, 275, 105, 128, 280, 2, 202, 124, 220, 89, 196, 60, 178, 74, 80, 100, 267, 174, 214, 152, 271, 79, 9, 41, 91, 27, 39, 251, 226, 133, 239, 231, 101, 177, 248, 15, 65, 232, 261, 32, 125, 73, 179, 146, 252, 143, 158, 97, 203, 224, 10, 127, 166, 5, 201, 244, 233, 64, 38, 16, 132, 250, 24, 191, 249, 176, 278, 213, 42, 117, 274, 109, 37, 258, 263, 270, 71, 49, 90, 54, 148, 155, 14, 114, 110, 23, 266, 217, 93, 35, 8, 12, 247, 116, 139, 192, 107, 19, 195, 182, 264, 76, 118, 159, 240, 165, 147, 168, 137, 78, 185, 130, 135, 120, 234, 237, 151, 254, 279, 285, 215, 216, 282, 230, 246, 123, 212, 150, 161, 205, 236, 112, 187, 149, 211, 225, 180, 106, 207, 189, 145, 256, 199, 85, 36, 293, 21, 63, 186, 83, 50, 47, 103, 17, 33, 87, 163, 289, 86, 6, 200, 183, 62, 223, 22, 288, 30, 169, 184, 209, 173, 235, 206, 75, 259, 95, 99, 111, 66, 20, 46, 227, 162, 181, 55, 13, 48, 68, 144, 84, 7, 25, 129, 113, 228, 88, 57, 31, 126, 260, 52, 77, 56, 4, 40, 26, 134, 283, 193, 96, 18, 94, 138, 67, 164, 51, 140, 3, 291, 136, 28, 276, 190, 229, 255, 156, 142, 167, 292, 44, 243, 210, 204, 61, 45, 242, 269, 284, 119, 281, 11, 69, 98, 70, 72, 154, 82, 262, 170, 218, 153, 286, 102, 241, 81, 208, 238, 222, 188, 121, 197, 253, 122, 287, 59, 290, 141 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.24", "10 0.03", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.18", "17 0.34", "18 0.12", "19 0.12", "2 -0.19", "20 0.57", "21 -0.15", "22 -0.15", "23 0.62", "24 0.19", "25 -0.15", "26 0.19", "27 0.77", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.36", "5 -0.57", "6 -0.57", "7 -0.57", "8 -0.55", "9 -0.49" } }, { 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 { 64, 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 donor", "5 1 9 18 23 27 rings", "6 10 11 12 13 14 15 rings", "6 19 21 22 24 25 26 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }