PC-Compounds ::= { { id { id cid 20885158 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 20, 25, 12, 27, 7, 8, 11, 9, 10, 12, 19, 27, 49, 9, 32, 33, 10, 34, 35, 36, 37, 38, 39, 13, 40, 41, 14, 16, 17, 15, 18, 19, 42, 22, 43, 23, 44, 21, 45, 20, 21, 46, 24, 47, 24, 48, 50, 26, 28, 27, 29, 31, 52, 30, 51, 31, 53, 54 }, order { single, single, double, double, 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, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 54 }, conformers { { x { { 38848, 10, -4 }, { -808, 10, -4 }, { 49088, 10, -4 }, { -44023, 10, -4 }, { -16624, 10, -4 }, { 32337, 10, -4 }, { -40127, 10, -4 }, { -33247, 10, -4 }, { -27403, 10, -4 }, { -20296, 10, -4 }, { -56415, 10, -4 }, { -3885, 10, -4 }, { -63566, 10, -4 }, { 6931, 10, -4 }, { 14698, 10, -4 }, { -60806, 10, -4 }, { -72949, 10, -4 }, { 9424, 10, -4 }, { 25241, 10, -4 }, { 27466, 10, -4 }, { 19548, 10, -4 }, { -67429, 10, -4 }, { -7957, 10, -3 }, { -7681, 10, -3 }, { 53746, 10, -4 }, { 55426, 10, -4 }, { 4525, 10, -3 }, { 64239, 10, -4 }, { 67569, 10, -4 }, { 77907, 10, -4 }, { 76241, 10, -4 }, { -48079, 10, -4 }, { -38538, 10, -4 }, { -31393, 10, -4 }, { -35771, 10, -4 }, { -24355, 10, -4 }, { -29195, 10, -4 }, { -21568, 10, -4 }, { -12361, 10, -4 }, { -63327, 10, -4 }, { -5472, 10, -3 }, { 12641, 10, -4 }, { -53653, 10, -4 }, { -75177, 10, -4 }, { 3426, 10, -4 }, { 21038, 10, -4 }, { -65309, 10, -4 }, { -86873, 10, -4 }, { 27314, 10, -4 }, { -81973, 10, -4 }, { 69093, 10, -4 }, { 63198, 10, -4 }, { 87246, 10, -4 }, { 84279, 10, -4 } }, y { { 16157, 10, -4 }, { -3465, 10, -3 }, { 18643, 10, -4 }, { -10042, 10, -4 }, { -17444, 10, -4 }, { 7146, 10, -4 }, { -24208, 10, -4 }, { -1971, 10, -4 }, { -25989, 10, -4 }, { -3345, 10, -4 }, { -8403, 10, -4 }, { -22829, 10, -4 }, { 4342, 10, -4 }, { -13759, 10, -4 }, { -7358, 10, -4 }, { 16109, 10, -4 }, { 4387, 10, -4 }, { -11498, 10, -4 }, { 1181, 10, -4 }, { 3772, 10, -4 }, { -2691, 10, -4 }, { 27918, 10, -4 }, { 16196, 10, -4 }, { 27961, 10, -4 }, { 9705, 10, -4 }, { 8217, 10, -4 }, { 12067, 10, -4 }, { 6179, 10, -4 }, { 3282, 10, -4 }, { -264, 10, -4 }, { 1187, 10, -4 }, { -30147, 10, -4 }, { -28149, 10, -4 }, { -4975, 10, -4 }, { 8667, 10, -4 }, { -36504, 10, -4 }, { -2321, 10, -3 }, { 872, 10, -4 }, { 2326, 10, -4 }, { -16671, 10, -4 }, { -8933, 10, -4 }, { -9213, 10, -4 }, { 16217, 10, -4 }, { -4703, 10, -4 }, { -16355, 10, -4 }, { -79, 10, -3 }, { 3707, 10, -3 }, { 16234, 10, -4 }, { 7343, 10, -4 }, { 37154, 10, -4 }, { 2087, 10, -4 }, { 7267, 10, -4 }, { -4121, 10, -4 }, { -1533, 10, -4 } }, z { { 15205, 10, -4 }, { -3826, 10, -4 }, { -25372, 10, -4 }, { -461, 10, -4 }, { -4327, 10, -4 }, { -14935, 10, -4 }, { -992, 10, -4 }, { 5442, 10, -4 }, { -9258, 10, -4 }, { -2593, 10, -4 }, { 7128, 10, -4 }, { -2371, 10, -4 }, { 3508, 10, -4 }, { 1698, 10, -4 }, { -7953, 10, -4 }, { 10473, 10, -4 }, { -6815, 10, -4 }, { 15173, 10, -4 }, { -4284, 10, -4 }, { 9315, 10, -4 }, { 18961, 10, -4 }, { 712, 10, -3 }, { -10169, 10, -4 }, { -3201, 10, -4 }, { 8133, 10, -4 }, { -5648, 10, -4 }, { -15676, 10, -4 }, { 16754, 10, -4 }, { -10689, 10, -4 }, { -2035, 10, -4 }, { 11693, 10, -4 }, { -5654, 10, -4 }, { 9135, 10, -4 }, { 15841, 10, -4 }, { 545, 10, -3 }, { -9158, 10, -4 }, { -19718, 10, -4 }, { -1264, 10, -3 }, { 2321, 10, -4 }, { 4959, 10, -4 }, { 17972, 10, -4 }, { -18488, 10, -4 }, { 18653, 10, -4 }, { -12339, 10, -4 }, { 22824, 10, -4 }, { 29573, 10, -4 }, { 12569, 10, -4 }, { -18209, 10, -4 }, { -23786, 10, -4 }, { -5808, 10, -4 }, { -21392, 10, -4 }, { 2753, 10, -3 }, { -6012, 10, -4 }, { 1847, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "013EAEA600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1094416, 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 { 45687, 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 { "10190108 129 16732980886852973628", "10533779 1 18266732486390915697", "10670039 82 17846221021251180401", "10674148 151 18334575759674446016", "10883706 17 12894769490260462613", "11115154 58 18040723576502483948", "11136131 41 18191303772015429467", "11181472 205 18408891729158256676", "11475781 23 17989213655056947668", "11823591 26 18412260623499612399", "1200032 147 18337394842615492971", "12082328 90 15123515809523008803", "12236239 1 17968375766411375558", "12373685 5 16343694418615374574", "1361 4 9367078760751702717", "13627175 23 17022913362934360940", "13782708 43 17415563383123672486", "14117953 113 18410854352433496333", "14294032 229 18262519174116212036", "14904385 31 18188202097179614533", "14931854 50 17346314869901280217", "15142383 8 18273494581473774568", "15183329 4 17418099810166115434", "15238133 3 18337391642822424880", "15289351 153 18059852810286046698", "15301273 46 13551185589320121266", "15350500 55 18114736028941430693", "15419008 42 17346330305628919206", "15728490 51 9151169840438363328", "1577012 14 18041283274421155492", "16991971 28 8358255955977860642", "16992779 147 15865499326751822924", "19302320 297 17894923931479300413", "20105231 36 14634867535938898202", "21150785 3 12679461997278165578", "21223535 225 17988635298950808453", "21647283 7 17676496072739690685", "21774942 28 17703795760370869960", "21792965 78 18058445401533437190", "21859007 373 18060416919854361320", "22122407 14 17749402493927812129", "2260408 40 15141239867615930243", "23522609 53 17532389719178681998", "23729398 52 17769107744164301463", "2747138 104 12107783021345042934", "2748736 6 18408885144577844245", "2838139 119 18272928366875748879", "3009799 131 16845579738255494234", "3178227 256 15430034362352912408", "3918712 181 18272080540817699193", "4058900 60 18336272258518660099", "4144715 1 18050283962453111650", "4461854 278 12901556719150417321", "474113 269 17417537892181427222", "5385378 56 18335417929167239242", "54039377 194 9583512136454476489", "59682541 35 11746939811158453166", "6004065 56 13758068623882791914", "6086070 43 17418083352099603915", "636775 8 8718826521924985832", "9896288 288 18188776175362262059", "9962374 69 10809643531975134145", "999808 66 12179842797479135977" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61513, 10, -2 }, { 2523, 10, -2 }, { 278, 10, -2 }, { 163, 10, -2 }, { 1296, 10, -2 }, { 95, 10, -2 }, { -18, 10, -2 }, { -1823, 10, -2 }, { -138, 10, -2 }, { 518, 10, -2 }, { -32, 10, -2 }, { -254, 10, -2 }, { -64, 10, -2 }, { -43, 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 { 1336175, 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 "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 63, 41, 127, 55, 66, 149, 80, 116, 119, 85, 58, 43, 30, 72, 145, 42, 152, 88, 52, 28, 153, 25, 31, 64, 87, 134, 126, 158, 117, 146, 5, 143, 156, 120, 102, 159, 111, 108, 148, 92, 35, 139, 36, 74, 112, 39, 81, 124, 75, 96, 130, 101, 104, 100, 151, 62, 34, 160, 78, 69, 123, 24, 86, 128, 26, 71, 147, 105, 135, 59, 6, 161, 129, 73, 110, 21, 20, 138, 48, 150, 68, 98, 76, 29, 121, 94, 97, 27, 45, 33, 38, 155, 70, 142, 77, 61, 89, 82, 50, 2, 10, 140, 109, 18, 46, 107, 84, 90, 93, 14, 136, 67, 23, 125, 51, 99, 114, 83, 106, 53, 79, 122, 141, 22, 49, 13, 95, 133, 144, 8, 9, 154, 57, 118, 91, 47, 32, 113, 44, 16, 40, 15, 37, 157, 12, 115, 137, 7, 17, 132, 65, 11, 103, 131, 56, 54, 60, 1, 19, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.2", "10 0.3", "11 0.41", "12 0.54", "13 -0.14", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.57", "20 0.1", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.1", "26 0.09", "27 0.54", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.81", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.55", "7 0.27", "8 0.27", "9 0.3" } }, { 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 { 56, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "6 13 16 17 22 23 24 rings", "6 14 15 18 19 20 21 rings", "6 25 26 28 29 30 31 rings", "6 4 5 7 8 9 10 rings", "7 1 6 19 20 25 26 27 rings" } } }, count { heavy-atom 31, 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 2 } } }