PC-Compounds ::= { { id { id cid 20923748 }, 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 }, element { cl, o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 26, 27, 27, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 28, 22, 30, 23, 31, 16, 25, 32, 18, 10, 13, 14, 16, 17, 35, 18, 19, 38, 11, 15, 14, 40, 41, 16, 33, 34, 15, 18, 20, 21, 25, 26, 22, 36, 24, 37, 23, 24, 39, 27, 28, 42, 29, 43, 29, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, 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, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -79227, 10, -4 }, { 84687, 10, -4 }, { 83249, 10, -4 }, { 19876, 10, -4 }, { -61392, 10, -4 }, { -34471, 10, -4 }, { 2, 10, -4 }, { 36893, 10, -4 }, { -43059, 10, -4 }, { -5656, 10, -4 }, { -18212, 10, -4 }, { -5354, 10, -4 }, { 13945, 10, -4 }, { -8744, 10, -4 }, { -20262, 10, -4 }, { 23635, 10, -4 }, { 48572, 10, -4 }, { -32758, 10, -4 }, { -56478, 10, -4 }, { 60966, 10, -4 }, { 47851, 10, -4 }, { 72641, 10, -4 }, { 71921, 10, -4 }, { 59525, 10, -4 }, { -65372, 10, -4 }, { -6076, 10, -3 }, { -78549, 10, -4 }, { -73936, 10, -4 }, { -8283, 10, -3 }, { 84555, 10, -4 }, { 81639, 10, -4 }, { -62895, 10, -4 }, { 16071, 10, -4 }, { 15085, 10, -4 }, { 38255, 10, -4 }, { 60923, 10, -4 }, { 38637, 10, -4 }, { -40697, 10, -4 }, { 58216, 10, -4 }, { -11999, 10, -4 }, { 3927, 10, -4 }, { -54411, 10, -4 }, { -85532, 10, -4 }, { -93126, 10, -4 }, { 94966, 10, -4 }, { 8061, 10, -3 }, { 79333, 10, -4 }, { 77296, 10, -4 }, { 7602, 10, -3 }, { 91648, 10, -4 }, { -58916, 10, -4 }, { -73476, 10, -4 }, { -57314, 10, -4 } }, y { { -27874, 10, -4 }, { 4771, 10, -4 }, { -1595, 10, -3 }, { -2434, 10, -4 }, { 12149, 10, -4 }, { -9082, 10, -4 }, { 12672, 10, -4 }, { 8895, 10, -4 }, { 2474, 10, -4 }, { 19091, 10, -4 }, { 1484, 10, -3 }, { -3421, 10, -4 }, { 15291, 10, -4 }, { 4148, 10, -4 }, { 5684, 10, -4 }, { 6117, 10, -4 }, { 2671, 10, -4 }, { -981, 10, -4 }, { -2075, 10, -4 }, { 6841, 10, -4 }, { -7729, 10, -4 }, { 614, 10, -4 }, { -9787, 10, -4 }, { -13958, 10, -4 }, { 2858, 10, -4 }, { -1158, 10, -3 }, { -171, 10, -3 }, { -16149, 10, -4 }, { -11213, 10, -4 }, { 1546, 10, -3 }, { -2649, 10, -3 }, { 25857, 10, -4 }, { 25698, 10, -4 }, { 14263, 10, -4 }, { 16383, 10, -4 }, { 14969, 10, -4 }, { -11509, 10, -4 }, { 9282, 10, -4 }, { -21963, 10, -4 }, { -9721, 10, -4 }, { -3395, 10, -4 }, { -15888, 10, -4 }, { 2082, 10, -4 }, { -14682, 10, -4 }, { 17457, 10, -4 }, { 24685, 10, -4 }, { 12651, 10, -4 }, { -2286, 10, -3 }, { -34891, 10, -4 }, { -3024, 10, -3 }, { 32001, 10, -4 }, { 28301, 10, -4 }, { 28113, 10, -4 } }, z { { -17678, 10, -4 }, { -6713, 10, -4 }, { 11757, 10, -4 }, { 5765, 10, -4 }, { 2144, 10, -3 }, { -16016, 10, -4 }, { -5961, 10, -4 }, { -5887, 10, -4 }, { 2342, 10, -4 }, { 4387, 10, -4 }, { 5278, 10, -4 }, { -22584, 10, -4 }, { -9411, 10, -4 }, { -11966, 10, -4 }, { -4667, 10, -4 }, { -2185, 10, -4 }, { -1462, 10, -4 }, { -6659, 10, -4 }, { 2748, 10, -4 }, { -6314, 10, -4 }, { 7806, 10, -4 }, { -1898, 10, -4 }, { 7369, 10, -4 }, { 12221, 10, -4 }, { 12294, 10, -4 }, { -6521, 10, -4 }, { 1257, 10, -3 }, { -6246, 10, -4 }, { 3299, 10, -4 }, { -16155, 10, -4 }, { 2123, 10, -3 }, { 17817, 10, -4 }, { -6707, 10, -4 }, { -20244, 10, -4 }, { -12647, 10, -4 }, { -13505, 10, -4 }, { 12009, 10, -4 }, { 9535, 10, -4 }, { 19422, 10, -4 }, { -26973, 10, -4 }, { -26687, 10, -4 }, { -14121, 10, -4 }, { 19981, 10, -4 }, { 3634, 10, -4 }, { -189, 10, -2 }, { -1176, 10, -3 }, { -25365, 10, -4 }, { 30608, 10, -4 }, { 17006, 10, -4 }, { 23609, 10, -4 }, { 2594, 10, -3 }, { 16445, 10, -4 }, { 8676, 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 "013F456400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1108816, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 60902, 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 15410895162704274043", "10100884 174 17985818475285068255", "10299344 5 18410576197064883330", "10391435 84 16950568839036832960", "10533779 47 15195020352890397030", "10625338 86 14908180824498464491", "11973863 73 18335980861634212795", "12082328 90 17240475893005743453", "12144603 126 18410018771125603636", "12522641 24 18341051938987136904", "12539765 74 9007064595075226312", "13668630 136 16732984210983555096", "13673619 4 17603583023699113516", "13685833 64 17675926491113515084", "14251764 18 18411139151313271958", "150020 25 15502373430681839558", "15064981 194 9726764250155557066", "15064986 266 17240767233691430068", "15183329 4 18040713684179503027", "15198563 99 15574982941224278647", "15289351 153 14764077696917420582", "15301273 46 16415484835575110100", "15328684 2 18270685251254010720", "15419008 91 14924500982820937831", "15510794 2 16443061703490003602", "1754908 1 17060617810835970170", "19301679 30 18270403764088443572", "19315958 150 14117512165353493986", "2026 5 17822284643955350267", "21033648 29 14332827293958765582", "22149856 69 18059293163763894946", "22288116 15 10881695606653350761", "23522609 53 18192740962251137429", "397638 26 15913606189696788015", "44389302 135 18268422444378941130", "44880568 143 15285634357652513734", "5219985 9 18409449202047661517", "5470011 282 16370729236362721974", "58083652 198 18201421610873496853", "9953998 17 15267342951280233999", "9962374 69 18114457984640879845", "999808 66 17022910038370840497" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60118, 10, -2 }, { 333, 10, -1 }, { 22, 10, -1 }, { 18, 10, -1 }, { 1608, 10, -2 }, { 56, 10, -2 }, { -13, 10, -2 }, { 1451, 10, -2 }, { -623, 10, -2 }, { -55, 10, -2 }, { -47, 10, -2 }, { -97, 10, -2 }, { 25, 10, -2 }, { -692, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 127748, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 336, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 65, 64, 42, 24, 75, 141, 100, 146, 112, 150, 144, 63, 38, 28, 54, 52, 92, 30, 74, 84, 55, 128, 121, 85, 114, 71, 62, 72, 143, 99, 149, 139, 21, 126, 123, 37, 43, 50, 46, 96, 26, 118, 56, 35, 119, 73, 127, 66, 40, 111, 135, 122, 2, 70, 110, 69, 25, 61, 15, 132, 142, 108, 32, 16, 120, 97, 33, 48, 76, 107, 34, 41, 93, 151, 138, 67, 134, 137, 23, 106, 17, 19, 44, 57, 124, 140, 68, 102, 136, 18, 45, 83, 115, 1, 27, 125, 117, 6, 4, 130, 31, 148, 116, 58, 39, 79, 47, 12, 131, 29, 103, 88, 98, 78, 77, 11, 22, 101, 9, 145, 104, 109, 91, 53, 10, 51, 13, 90, 7, 14, 82, 87, 36, 59, 5, 20, 105, 8, 89, 147, 129, 113, 80, 81, 60, 86, 95, 49, 133, 94 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "42", "1 -0.18", "10 -0.42", "11 -0.23", "12 -0.88", "13 0.32", "14 -0.07", "15 0.14", "16 0.57", "17 0.12", "18 0.72", "19 0.12", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.18", "29 -0.15", "3 -0.36", "30 0.28", "31 0.28", "32 0.28", "35 0.37", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.57", "40 0.4", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "5 -0.36", "6 -0.57", "7 0.31", "8 -0.55", "9 -0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 12 cation", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 donor", "5 7 10 11 14 15 rings", "6 17 20 21 22 23 24 rings", "6 19 25 26 27 28 29 rings" } } }, count { heavy-atom 32, 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 14 } } }