PC-Compounds ::= { { id { id cid 70407163 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 11, 17, 17, 22, 55, 22, 6, 7, 28, 29, 8, 30, 31, 9, 32, 33, 10, 34, 35, 11, 36, 37, 12, 38, 39, 40, 41, 42, 43, 44, 14, 16, 19, 18, 45, 46, 16, 17, 20, 22, 23, 24, 21, 47, 21, 48, 49, 25, 50, 26, 51, 27, 52, 27, 53, 54 }, order { single, single, double, 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, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, 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, 54, 55 }, conformers { { x { { 11819, 10, -4 }, { 2565, 10, -4 }, { -12903, 10, -4 }, { -29361, 10, -4 }, { 58367, 10, -4 }, { 72353, 10, -4 }, { 48275, 10, -4 }, { 82257, 10, -4 }, { 34463, 10, -4 }, { 95821, 10, -4 }, { 24442, 10, -4 }, { 105595, 10, -4 }, { -34027, 10, -4 }, { -46454, 10, -4 }, { -10895, 10, -4 }, { -22343, 10, -4 }, { 1704, 10, -4 }, { -47549, 10, -4 }, { -34259, 10, -4 }, { -11128, 10, -4 }, { -2281, 10, -3 }, { -22133, 10, -4 }, { -51593, 10, -4 }, { -44514, 10, -4 }, { -52603, 10, -4 }, { -45522, 10, -4 }, { -49568, 10, -4 }, { 59065, 10, -4 }, { 54678, 10, -4 }, { 76253, 10, -4 }, { 71553, 10, -4 }, { 5181, 10, -3 }, { 47602, 10, -4 }, { 83491, 10, -4 }, { 78205, 10, -4 }, { 3077, 10, -3 }, { 35072, 10, -4 }, { 9457, 10, -3 }, { 100033, 10, -4 }, { 235, 10, -2 }, { 27774, 10, -4 }, { 101819, 10, -4 }, { 115225, 10, -4 }, { 107312, 10, -4 }, { -55213, 10, -4 }, { -4789, 10, -3 }, { -43279, 10, -4 }, { -2297, 10, -4 }, { -22996, 10, -4 }, { -54055, 10, -4 }, { -41428, 10, -4 }, { -55767, 10, -4 }, { -43175, 10, -4 }, { -5036, 10, -3 }, { -12825, 10, -4 } }, y { { -11988, 10, -4 }, { -26468, 10, -4 }, { 1173, 10, -4 }, { -13273, 10, -4 }, { 3743, 10, -4 }, { 381, 10, -3 }, { -4732, 10, -4 }, { 12865, 10, -4 }, { -4256, 10, -4 }, { 13113, 10, -4 }, { -12983, 10, -4 }, { 22391, 10, -4 }, { -10543, 10, -4 }, { -5007, 10, -4 }, { -17374, 10, -4 }, { -12182, 10, -4 }, { -19274, 10, -4 }, { 1007, 10, -3 }, { -14095, 10, -4 }, { -20927, 10, -4 }, { -19288, 10, -4 }, { -8448, 10, -4 }, { 16061, 10, -4 }, { 17967, 10, -4 }, { 29948, 10, -4 }, { 31854, 10, -4 }, { 37843, 10, -4 }, { 42, 10, -4 }, { 1406, 10, -3 }, { -6442, 10, -4 }, { 7095, 10, -4 }, { -15104, 10, -4 }, { -1095, 10, -4 }, { 935, 10, -3 }, { 23044, 10, -4 }, { 6071, 10, -4 }, { -7544, 10, -4 }, { 16439, 10, -4 }, { 2997, 10, -4 }, { -9605, 10, -4 }, { -23428, 10, -4 }, { 32664, 10, -4 }, { 22403, 10, -4 }, { 19176, 10, -4 }, { -9318, 10, -4 }, { -8323, 10, -4 }, { -12926, 10, -4 }, { -25024, 10, -4 }, { -2207, 10, -3 }, { 10051, 10, -4 }, { 13462, 10, -4 }, { 34612, 10, -4 }, { 38003, 10, -4 }, { 48655, 10, -4 }, { 3649, 10, -4 } }, z { { 1724, 10, -4 }, { -13592, 10, -4 }, { -18939, 10, -4 }, { -25031, 10, -4 }, { 396, 10, -3 }, { -2278, 10, -4 }, { -3818, 10, -4 }, { 5075, 10, -4 }, { 2701, 10, -4 }, { -1987, 10, -4 }, { -4723, 10, -4 }, { 5051, 10, -4 }, { 5259, 10, -4 }, { -917, 10, -4 }, { 3861, 10, -4 }, { -2184, 10, -4 }, { -3762, 10, -4 }, { -5, 10, -4 }, { 18747, 10, -4 }, { 17348, 10, -4 }, { 24789, 10, -4 }, { -16294, 10, -4 }, { 11925, 10, -4 }, { -11096, 10, -4 }, { 12765, 10, -4 }, { -10255, 10, -4 }, { 1675, 10, -4 }, { 14264, 10, -4 }, { 4549, 10, -4 }, { -2482, 10, -4 }, { -12716, 10, -4 }, { -426, 10, -3 }, { -14142, 10, -4 }, { 15388, 10, -4 }, { 5588, 10, -4 }, { 3018, 10, -4 }, { 13151, 10, -4 }, { -12358, 10, -4 }, { -2307, 10, -4 }, { -15111, 10, -4 }, { -4637, 10, -4 }, { 5231, 10, -4 }, { -15, 10, -3 }, { 15374, 10, -4 }, { 4161, 10, -4 }, { -11248, 10, -4 }, { 24695, 10, -4 }, { 22185, 10, -4 }, { 35286, 10, -4 }, { 20634, 10, -4 }, { -20485, 10, -4 }, { 22049, 10, -4 }, { -18894, 10, -4 }, { 2327, 10, -4 }, { -28431, 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 "043253FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 622518, 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 { 45741, 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 { "11135609 201 18336270038136060619", "11477941 20 18272359911238653773", "12633257 1 17167872962612374007", "12895837 130 18344144791189148717", "12988421 55 17531241729991843499", "1361 4 8934739786022059400", "13690498 29 16844708963511280247", "14150022 121 18187374267680782531", "15163728 17 17701547195563791887", "15183329 4 16630251364234871078", "15604295 49 18270395131579777552", "18643901 69 10879993558115421387", "21033648 29 18336557049284028270", "21307412 95 11095584660520219537", "21401589 2 18262244305336188449", "21756936 100 18334011704912551218", "21792965 106 18059009476931768496", "23516275 100 18046903779810185085", "23523766 6 17047659224453014175", "2838139 119 18127970798305809933", "3711267 37 18262527022208287980", "437795 150 12751229337780606884", "437795 83 17704079469411329768", "44802255 64 17847061086172231231", "504579 68 15554449605094393276", "5104073 3 17603588487034930714", "6201460 15 11245686782934051528", "636775 72 18409449202575149656", "999808 66 12035446143132704472" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53217, 10, -2 }, { 2425, 10, -2 }, { 365, 10, -2 }, { 179, 10, -2 }, { 9169, 10, -2 }, { 281, 10, -2 }, { -5, 10, -2 }, { 2706, 10, -2 }, { 433, 10, -2 }, { -553, 10, -2 }, { 57, 10, -2 }, { -264, 10, -2 }, { -84, 10, -2 }, { 97, 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 { 1102166, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3032, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 116, 98, 18, 36, 23, 119, 25, 118, 80, 34, 38, 94, 67, 86, 77, 57, 112, 10, 26, 58, 43, 53, 70, 79, 2, 95, 35, 89, 24, 109, 32, 81, 107, 4, 40, 106, 115, 78, 110, 37, 31, 65, 5, 11, 29, 90, 101, 99, 64, 7, 87, 85, 61, 75, 103, 100, 22, 28, 3, 30, 12, 88, 56, 117, 66, 6, 108, 97, 72, 93, 105, 73, 52, 91, 102, 74, 104, 76, 54, 17, 120, 51, 111, 84, 33, 63, 59, 114, 113, 9, 46, 41, 14, 20, 92, 44, 16, 45, 47, 83, 13, 21, 49, 19, 69, 27, 82, 55, 15, 48, 39, 42, 68, 60, 62, 96, 71, 8, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.43", "11 0.28", "13 -0.14", "14 0.29", "15 0.09", "16 0.09", "17 0.63", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.63", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.65", "4 -0.57", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5" } }, { 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 { 12, 10, 0 } }, { 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 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 22 anion", "3 5 7 9 hydrophobe", "3 6 8 10 hydrophobe", "6 13 15 16 19 20 21 rings", "6 18 23 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 1 } } }