PC-Compounds ::= { { id { id cid 65588 }, 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 }, element { o, o, 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, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 22, 22 }, aid2 { 7, 45, 21, 4, 7, 8, 14, 5, 9, 23, 6, 13, 24, 10, 12, 25, 11, 18, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 16, 17, 34, 15, 35, 36, 37, 38, 39, 16, 40, 41, 20, 19, 42, 43, 22, 44, 21, 46, 47, 21, 48, 49, 50 }, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 7, bottom 8, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 9, bottom 5, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 6, bottom 13, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 12, bottom 10, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 11, bottom 3, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 17, bottom 16, below 34, 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 }, conformers { { x { { 47305, 10, -4 }, { -60348, 10, -4 }, { 22968, 10, -4 }, { 14961, 10, -4 }, { 54, 10, -3 }, { -6736, 10, -4 }, { 37078, 10, -4 }, { 16033, 10, -4 }, { 24054, 10, -4 }, { 1215, 10, -4 }, { 38385, 10, -4 }, { -21423, 10, -4 }, { -7099, 10, -4 }, { 23839, 10, -4 }, { -21342, 10, -4 }, { -2874, 10, -3 }, { -28842, 10, -4 }, { 38752, 10, -4 }, { -43865, 10, -4 }, { -41231, 10, -4 }, { -49282, 10, -4 }, { 43778, 10, -4 }, { 14301, 10, -4 }, { 558, 10, -4 }, { -7158, 10, -4 }, { 16306, 10, -4 }, { 21225, 10, -4 }, { 22351, 10, -4 }, { 22418, 10, -4 }, { 398, 10, -4 }, { -3227, 10, -4 }, { 44097, 10, -4 }, { 43664, 10, -4 }, { -21173, 10, -4 }, { -205, 10, -3 }, { -7298, 10, -4 }, { 28932, 10, -4 }, { 29409, 10, -4 }, { 14043, 10, -4 }, { -21042, 10, -4 }, { -2661, 10, -3 }, { -26804, 10, -4 }, { -25143, 10, -4 }, { 35251, 10, -4 }, { 55862, 10, -4 }, { -48666, 10, -4 }, { -46439, 10, -4 }, { -46129, 10, -4 }, { 4448, 10, -3 }, { 47174, 10, -4 } }, y { { -6072, 10, -4 }, { -4414, 10, -4 }, { -2597, 10, -4 }, { 8459, 10, -4 }, { 9613, 10, -4 }, { -3957, 10, -4 }, { -476, 10, -4 }, { -16057, 10, -4 }, { 20688, 10, -4 }, { -1587, 10, -3 }, { 14994, 10, -4 }, { -3407, 10, -4 }, { 20876, 10, -4 }, { -578, 10, -4 }, { 21919, 10, -4 }, { 8796, 10, -4 }, { -16504, 10, -4 }, { -6206, 10, -4 }, { -15372, 10, -4 }, { 8458, 10, -4 }, { -3953, 10, -4 }, { -18341, 10, -4 }, { 5953, 10, -4 }, { 11911, 10, -4 }, { -5606, 10, -4 }, { -18468, 10, -4 }, { -24211, 10, -4 }, { 2767, 10, -3 }, { 26172, 10, -4 }, { -15794, 10, -4 }, { -25326, 10, -4 }, { 18707, 10, -4 }, { 18543, 10, -4 }, { -2361, 10, -4 }, { 30475, 10, -4 }, { 19109, 10, -4 }, { 8714, 10, -4 }, { -8801, 10, -4 }, { -321, 10, -4 }, { 2509, 10, -3 }, { 29815, 10, -4 }, { -19324, 10, -4 }, { -24671, 10, -4 }, { -341, 10, -4 }, { -2574, 10, -4 }, { -24654, 10, -4 }, { -13675, 10, -4 }, { 17295, 10, -4 }, { -21924, 10, -4 }, { -24986, 10, -4 } }, z { { -7001, 10, -4 }, { 9112, 10, -4 }, { -5158, 10, -4 }, { 2071, 10, -4 }, { -296, 10, -3 }, { -658, 10, -4 }, { 1177, 10, -4 }, { -2408, 10, -4 }, { 1084, 10, -4 }, { -6582, 10, -4 }, { 1483, 10, -4 }, { -5882, 10, -4 }, { 412, 10, -3 }, { -20576, 10, -4 }, { -1219, 10, -4 }, { -439, 10, -4 }, { -25, 10, -2 }, { 14985, 10, -4 }, { -4407, 10, -4 }, { 4475, 10, -4 }, { 3789, 10, -4 }, { 17494, 10, -4 }, { 12777, 10, -4 }, { -13686, 10, -4 }, { 10223, 10, -4 }, { 8282, 10, -4 }, { -7584, 10, -4 }, { 9346, 10, -4 }, { -8261, 10, -4 }, { -17511, 10, -4 }, { -3269, 10, -4 }, { -7113, 10, -4 }, { 10416, 10, -4 }, { -16822, 10, -4 }, { 2542, 10, -4 }, { 14951, 10, -4 }, { -23316, 10, -4 }, { -25218, 10, -4 }, { -25413, 10, -4 }, { -11723, 10, -4 }, { 4276, 10, -4 }, { 7919, 10, -4 }, { -8803, 10, -4 }, { 23448, 10, -4 }, { -397, 10, -3 }, { -1126, 10, -4 }, { -14917, 10, -4 }, { 8416, 10, -4 }, { 27711, 10, -4 }, { 9631, 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 "0001003400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 680334, 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 { 4069, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10062212 137 18340758317071961487", "10366900 7 18186811274366127522", "10759866 29 18115030817836392516", "11132069 177 18131070428948117455", "11796584 16 16877933937075314763", "12107183 9 17830728760122635576", "12236239 1 17967818215305406156", "12403259 226 18337102376564607940", "12403259 415 17988637485089051480", "12403814 3 18113899351826111653", "12553582 1 18413105056982366069", "12592029 89 18411702054033083627", "12633257 1 18342739606939071089", "12788726 201 18271536333220297273", "12839892 36 18269542879958065978", "13140716 1 18269831080879487707", "13167823 11 18186798054367093586", "13224815 77 18412825793729280789", "13533116 47 17967529056120955258", "13583140 156 17969199227289319644", "13675066 3 17489585653836063565", "13862211 1 18411975880305860607", "14178342 30 18055636114194616880", "14341114 176 18408324388830062186", "14341114 328 18343303686521716523", "14790565 3 17474673226848475993", "15142383 8 17748824077976129533", "15196674 1 18342177803821207837", "15788980 27 17894343372085371287", "16945 1 18269558251703631460", "17349148 13 18259984864121763251", "17492 89 18336261224135928506", "17862501 102 18335133163833421642", "17959699 21 11887952163739595730", "1813 80 17822017510137483381", 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18334017189722912434", "474 4 17460322277045144204", "5104073 3 18412544323221754473", "5374978 207 18411699897959111017", "59755656 215 18340774736473829022", "7064713 232 17917996066338055347", "9709674 26 18341620316918741015" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44101, 10, -2 }, { 1057, 10, -2 }, { 218, 10, -2 }, { 119, 10, -2 }, { 632, 10, -2 }, { 49, 10, -2 }, { 6, 10, -2 }, { -287, 10, -2 }, { -299, 10, -2 }, { -14, 10, -2 }, { -21, 10, -2 }, { -122, 10, -2 }, { -38, 10, -2 }, { -76, 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 { 945976, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2412, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.68", "12 0.14", "15 0.14", "16 -0.28", "18 -0.29", "19 0.06", "2 -0.57", "20 -0.14", "21 0.49", "22 -0.3", "44 0.15", "45 0.4", "48 0.15", "49 0.15", "50 0.15", "7 0.42" } }, { 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 { 28, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 22 hydrophobe", "5 3 4 7 9 11 rings", "6 12 16 17 19 20 21 rings", "6 3 4 5 6 8 10 rings", "6 5 6 12 13 15 16 rings" } } }, count { heavy-atom 22, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }