PC-Compounds ::= { { id { id cid 51578765 }, 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 }, element { s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 17, 20, 10, 14, 23, 26, 24, 27, 9, 14, 29, 10, 11, 37, 16, 17, 10, 13, 28, 15, 30, 31, 14, 16, 32, 33, 34, 35, 36, 19, 38, 39, 20, 18, 21, 22, 40, 41, 42, 43, 23, 44, 25, 45, 24, 25, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 13, bottom 10, below 28, 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, 51, 52 }, conformers { { x { { -23775, 10, -4 }, { 55009, 10, -4 }, { 17536, 10, -4 }, { -49141, 10, -4 }, { -69469, 10, -4 }, { 33533, 10, -4 }, { 58842, 10, -4 }, { -11645, 10, -4 }, { 44325, 10, -4 }, { 53084, 10, -4 }, { 67905, 10, -4 }, { 11435, 10, -4 }, { 52418, 10, -4 }, { 20856, 10, -4 }, { 82445, 10, -4 }, { -2558, 10, -4 }, { -23162, 10, -4 }, { -35097, 10, -4 }, { 8709, 10, -3 }, { -729, 10, -3 }, { -36425, 10, -4 }, { -45298, 10, -4 }, { -47957, 10, -4 }, { -58159, 10, -4 }, { -56828, 10, -4 }, { -38263, 10, -4 }, { -79411, 10, -4 }, { 40021, 10, -4 }, { 35362, 10, -4 }, { 66519, 10, -4 }, { 65127, 10, -4 }, { 1555, 10, -3 }, { 11122, 10, -4 }, { 46136, 10, -4 }, { 60619, 10, -4 }, { 56824, 10, -4 }, { 56844, 10, -4 }, { 83815, 10, -4 }, { 88803, 10, -4 }, { 97726, 10, -4 }, { 81615, 10, -4 }, { 85728, 10, -4 }, { -2052, 10, -4 }, { -2825, 10, -3 }, { -44773, 10, -4 }, { -64312, 10, -4 }, { -2908, 10, -3 }, { -36858, 10, -4 }, { -409, 10, -2 }, { -83463, 10, -4 }, { -75716, 10, -4 }, { -87697, 10, -4 } }, y { { -30483, 10, -4 }, { 4855, 10, -4 }, { -13148, 10, -4 }, { 26913, 10, -4 }, { 16384, 10, -4 }, { -9015, 10, -4 }, { 13511, 10, -4 }, { -8504, 10, -4 }, { -5676, 10, -4 }, { 4702, 10, -4 }, { 24009, 10, -4 }, { -15478, 10, -4 }, { -17993, 10, -4 }, { -12523, 10, -4 }, { 19442, 10, -4 }, { -18817, 10, -4 }, { -13481, 10, -4 }, { -5747, 10, -4 }, { 1459, 10, -3 }, { -31442, 10, -4 }, { 7004, 10, -4 }, { -11029, 10, -4 }, { 14472, 10, -4 }, { 919, 10, -3 }, { -356, 10, -3 }, { 31571, 10, -4 }, { 10254, 10, -4 }, { -1324, 10, -4 }, { -9023, 10, -4 }, { 3233, 10, -3 }, { 2751, 10, -3 }, { -23824, 10, -4 }, { -6715, 10, -4 }, { -25477, 10, -4 }, { -15386, 10, -4 }, { -22686, 10, -4 }, { 12535, 10, -4 }, { 11358, 10, -4 }, { 27776, 10, -4 }, { 12023, 10, -4 }, { 5659, 10, -4 }, { 22357, 10, -4 }, { -4089, 10, -3 }, { 10669, 10, -4 }, { -2076, 10, -3 }, { -8266, 10, -4 }, { 32574, 10, -4 }, { 25393, 10, -4 }, { 41614, 10, -4 }, { 1207, 10, -4 }, { 8426, 10, -4 }, { 1736, 10, -3 } }, z { { -28, 10, -3 }, { -15373, 10, -4 }, { 11058, 10, -4 }, { -8535, 10, -4 }, { 7229, 10, -4 }, { -5258, 10, -4 }, { 5813, 10, -4 }, { -6447, 10, -4 }, { 3661, 10, -4 }, { -3234, 10, -4 }, { 1782, 10, -4 }, { -12262, 10, -4 }, { 7409, 10, -4 }, { -75, 10, -3 }, { 1779, 10, -4 }, { -7813, 10, -4 }, { -2523, 10, -4 }, { -29, 10, -4 }, { 15437, 10, -4 }, { -4913, 10, -4 }, { -5527, 10, -4 }, { 7882, 10, -4 }, { -3115, 10, -4 }, { 4797, 10, -4 }, { 10296, 10, -4 }, { -165, 10, -2 }, { 15416, 10, -4 }, { 1276, 10, -3 }, { -15257, 10, -4 }, { 8766, 10, -4 }, { -8219, 10, -4 }, { -18067, 10, -4 }, { -18849, 10, -4 }, { 12355, 10, -4 }, { 14183, 10, -4 }, { -1462, 10, -4 }, { 15724, 10, -4 }, { -5502, 10, -4 }, { -1421, 10, -4 }, { 1509, 10, -3 }, { 18605, 10, -4 }, { 2303, 10, -3 }, { -5269, 10, -4 }, { -11648, 10, -4 }, { 12672, 10, -4 }, { 1658, 10, -3 }, { -10613, 10, -4 }, { -25435, 10, -4 }, { -19981, 10, -4 }, { 10757, 10, -4 }, { 25565, 10, -4 }, { 16286, 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 "0313078D00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 680132, 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 { 50752, 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 18333456430503303979", "10369192 42 18131356302192892287", "10554248 39 17489024860452442078", "10930396 42 17531248375271400065", "11135609 201 18412261710463571571", "11409948 8 18337403725430742171", "12596602 18 17095245787444447793", "13668630 136 9079123245890639434", "13726171 33 18265616485792613593", "14251757 52 18342178869104849456", "14598715 104 18059281184947158504", "15183329 4 12967133795885025740", "15419008 145 17968081016282096772", "15519825 34 16661218073616453115", "1577012 14 18343861130385515478", "15778101 99 18341332292586402174", "16126227 98 18342742927212580387", "1768 4 18131362908126828945", "18393751 57 18261681389954086363", "18643901 69 9943813291914068755", "19302320 297 18187368774845606124", "20281389 69 18408323263548786446", "21033648 29 18413108372470687378", "21307412 95 10159686977270000065", "21315764 119 12463566254115128649", "21756936 100 18340482365175663639", "24771293 8 18342179969075705277", "25122255 55 8502377758366564480", "2838139 119 18340196397683857727", "44249763 50 17987509476643059510", "504843 32 17489583510690381246", "5104073 3 17822000983340815378", "5219985 13 18413109463477108350", "54039377 194 11241963768748869752", "5470011 282 11743829301147798490", "5718773 13 7925915863554153248", "59682541 35 18261686926314085299", "59682541 52 15697727999727408206", "6327066 14 18343864416077565199", "636775 72 18270677696871130016", "636775 8 11458413610850406288", "7808743 9 18410290328590336643" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52108, 10, -2 }, { 2461, 10, -2 }, { 347, 10, -2 }, { 128, 10, -2 }, { 2945, 10, -2 }, { 7, 10, -2 }, { -1, 10, -2 }, { 2283, 10, -2 }, { 996, 10, -2 }, { -125, 10, -2 }, { -84, 10, -2 }, { -34, 10, -2 }, { 44, 10, -2 }, { 11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1066466, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3047, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 88, 106, 86, 59, 80, 123, 84, 33, 146, 140, 38, 117, 77, 79, 101, 71, 26, 85, 21, 126, 61, 11, 124, 10, 54, 112, 47, 110, 16, 97, 116, 96, 35, 45, 43, 139, 69, 90, 64, 127, 119, 73, 75, 104, 122, 103, 145, 144, 56, 32, 118, 128, 31, 91, 23, 94, 18, 25, 141, 107, 12, 99, 19, 108, 14, 137, 51, 24, 39, 109, 135, 100, 22, 92, 143, 129, 65, 55, 105, 50, 121, 95, 30, 138, 76, 3, 17, 28, 36, 1, 57, 120, 78, 81, 58, 8, 62, 115, 52, 134, 98, 15, 60, 87, 34, 40, 27, 44, 42, 102, 37, 49, 6, 68, 7, 74, 20, 114, 41, 66, 70, 9, 63, 5, 53, 93, 13, 82, 83, 136, 131, 29, 46, 111, 132, 89, 125, 2, 130, 113, 72, 133, 48, 142, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 0.57", "11 0.3", "12 0.24", "14 0.57", "16 0.05", "17 0.33", "18 0.05", "2 -0.57", "20 -0.11", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 -0.15", "26 0.28", "27 0.28", "29 0.37", "3 -0.57", "37 0.37", "4 -0.36", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.36", "6 -0.73", "7 -0.73", "8 -0.57", "9 0.36" } }, { 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 { 11, 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 { "10", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 1 8 16 17 20 rings", "6 18 21 22 23 24 25 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }