PC-Compounds ::= { { id { id cid 11316914 }, 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 { cl, cl, cl, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28 }, aid2 { 22, 26, 29, 18, 7, 12, 13, 8, 14, 19, 18, 43, 16, 10, 11, 30, 31, 12, 32, 33, 13, 34, 35, 37, 38, 39, 40, 15, 17, 36, 16, 41, 42, 18, 20, 21, 22, 23, 24, 44, 25, 45, 27, 28, 46, 26, 47, 26, 48, 29, 49, 29, 50 }, order { single, single, single, double, 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, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 15, bottom 17, below 36, parity any, 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 { { 9801, 10, -4 }, { 23282, 10, -4 }, { 62938, 10, -4 }, { -27842, 10, -4 }, { -43733, 10, -4 }, { 11778, 10, -4 }, { -30179, 10, -4 }, { -273, 10, -4 }, { -69639, 10, -4 }, { -66197, 10, -4 }, { -61253, 10, -4 }, { -51133, 10, -4 }, { -46347, 10, -4 }, { 10526, 10, -4 }, { -4213, 10, -4 }, { -9094, 10, -4 }, { 13686, 10, -4 }, { -23575, 10, -4 }, { 23485, 10, -4 }, { 12339, 10, -4 }, { 17988, 10, -4 }, { 2416, 10, -3 }, { 3564, 10, -3 }, { 15305, 10, -4 }, { 20952, 10, -4 }, { 19611, 10, -4 }, { 36243, 10, -4 }, { 47723, 10, -4 }, { 48024, 10, -4 }, { -6773, 10, -3 }, { -80301, 10, -4 }, { -69704, 10, -4 }, { -71481, 10, -4 }, { -63034, 10, -4 }, { -64405, 10, -4 }, { 16868, 10, -4 }, { -4788, 10, -3 }, { -49147, 10, -4 }, { -40859, 10, -4 }, { -42848, 10, -4 }, { -5369, 10, -4 }, { -9666, 10, -4 }, { -25514, 10, -4 }, { 8656, 10, -4 }, { 19059, 10, -4 }, { 35858, 10, -4 }, { 14136, 10, -4 }, { 24296, 10, -4 }, { 36499, 10, -4 }, { 56824, 10, -4 } }, y { { -23268, 10, -4 }, { 52875, 10, -4 }, { -29376, 10, -4 }, { -17333, 10, -4 }, { -4975, 10, -4 }, { -7079, 10, -4 }, { -2735, 10, -4 }, { -12904, 10, -4 }, { -1425, 10, -4 }, { 5302, 10, -4 }, { -14013, 10, -4 }, { 7592, 10, -4 }, { -111, 10, -2 }, { 5344, 10, -4 }, { 5337, 10, -4 }, { -6006, 10, -4 }, { 17177, 10, -4 }, { -9359, 10, -4 }, { -12328, 10, -4 }, { 16308, 10, -4 }, { 29055, 10, -4 }, { -20089, 10, -4 }, { -1012, 10, -3 }, { 27354, 10, -4 }, { 40101, 10, -4 }, { 3925, 10, -3 }, { -25308, 10, -4 }, { -15341, 10, -4 }, { -22935, 10, -4 }, { 5551, 10, -4 }, { -3924, 10, -4 }, { -966, 10, -4 }, { 14871, 10, -4 }, { -18133, 10, -4 }, { -21654, 10, -4 }, { 5158, 10, -4 }, { 15047, 10, -4 }, { 11806, 10, -4 }, { -20566, 10, -4 }, { -4608, 10, -4 }, { 27, 10, -2 }, { 14561, 10, -4 }, { 3731, 10, -4 }, { 7457, 10, -4 }, { 29837, 10, -4 }, { -436, 10, -3 }, { 26578, 10, -4 }, { 49307, 10, -4 }, { -31234, 10, -4 }, { -13433, 10, -4 } }, z { { -17321, 10, -4 }, { -1824, 10, -3 }, { -11483, 10, -4 }, { 19757, 10, -4 }, { -1, 10, -3 }, { 837, 10, -3 }, { 1558, 10, -4 }, { 5641, 10, -4 }, { -12951, 10, -4 }, { 296, 10, -4 }, { -14896, 10, -4 }, { 1622, 10, -4 }, { -13086, 10, -4 }, { 16121, 10, -4 }, { 20355, 10, -4 }, { 12057, 10, -4 }, { 7569, 10, -4 }, { 11554, 10, -4 }, { 3591, 10, -4 }, { -6275, 10, -4 }, { 13456, 10, -4 }, { -8259, 10, -4 }, { 10519, 10, -4 }, { -1426, 10, -3 }, { 547, 10, -3 }, { -8386, 10, -4 }, { -12875, 10, -4 }, { 5902, 10, -4 }, { -5795, 10, -4 }, { -21199, 10, -4 }, { -13244, 10, -4 }, { 8593, 10, -4 }, { 1065, 10, -4 }, { -24893, 10, -4 }, { -7677, 10, -4 }, { 2506, 10, -3 }, { -5761, 10, -4 }, { 11557, 10, -4 }, { -1392, 10, -3 }, { -21228, 10, -4 }, { 30915, 10, -4 }, { 1819, 10, -3 }, { -4739, 10, -4 }, { -11336, 10, -4 }, { 24241, 10, -4 }, { 19735, 10, -4 }, { -25039, 10, -4 }, { 10185, 10, -4 }, { -21996, 10, -4 }, { 11531, 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 "00ACAEB200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 742299, 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 { 35523, 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 { "10815517 723 18124607375052183361", "10930396 42 18266150909227025650", "11062273 29 18126309616514896596", "11135609 99 16702009877381591558", "11386260 185 18335406981701660901", "11421498 54 8286207166438669510", "11497681 19 17630895902795181910", "11578080 2 17314245529790948582", "11763715 3 17059796441521996226", "12107698 1 18337942416770487101", "12166972 35 18202561774324050655", "12788726 201 17825392877965160450", "133893 2 18048349839884919016", "13540713 4 17823992327721317739", "13590594 115 18262807241999311761", "13726171 33 14129611087709843271", "14068700 675 17988924422957778930", "14347329 18 15864618454839589791", "14508225 48 18337682893308238048", "14556957 393 17972349255827036934", "14739800 52 12251898213879318695", "14863182 85 16845576421902679134", "15021287 119 18268445563928594665", "15082195 135 18051112990473671541", "15163728 17 17828212321620182117", "15198563 99 18118976784922766308", "15439362 3 18336827618705693148", "15463212 79 17113261599051463272", "167882 2 18339084920583156252", "16988056 13 18334006198733323413", "17980427 23 17987534644645116192", "1813 80 18342176618405082758", "18222031 100 18271807883123633570", "18365409 1 17273116115463525190", "19309040 13 18194130835759560109", "19784866 240 17489586740985386339", "21223535 225 18116975721268805893", "21304303 282 17250031542831737620", "21424621 283 11603121478095206238", "21583282 1 18342745156870274558", "21860390 5 18262230127074462549", "23559900 14 18261110807321203099", "23576562 1 18336830904387297807", "249057 3 18271804572083156127", "3004659 81 18059845156986998003", "338550 245 17846204601443742007", "340366 18 18342731932123092343", "376196 1 17537433294626804137", "4017518 198 17982739868818397084", "439807 62 17417233460530887375", "44317340 157 18339080514679667249", "44802255 64 17108776661268296388", "4561138 5 17240486884998093812", "46194498 28 18410002256870407221", "465052 167 14908172049648214994", "5081480 168 18333722512148518749", "5219985 9 18340486647811601082", "54728670 133 16958944858726182296", "5969126 39 18267869372517165702", "60123966 16 18261379096864379125", "6086070 43 18113337509716089331", "633830 44 18261379075890643875", "6823239 73 16950284031286852133" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57662, 10, -2 }, { 1357, 10, -2 }, { 522, 10, -2 }, { 193, 10, -2 }, { 2341, 10, -2 }, { 848, 10, -2 }, { -7, 10, -2 }, { -104, 10, -1 }, { 59, 10, -1 }, { -914, 10, -2 }, { 304, 10, -2 }, { 4, 10, -2 }, { 26, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1215226, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 327, 10, 0 } } } } }, 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 { 1, 42, 18, 17, 24, 71, 76, 35, 66, 38, 65, 23, 72, 19, 70, 57, 47, 62, 39, 55, 22, 58, 45, 37, 61, 69, 77, 40, 64, 31, 73, 14, 63, 68, 36, 43, 13, 33, 75, 12, 67, 59, 30, 4, 11, 60, 7, 32, 29, 34, 49, 53, 16, 74, 15, 52, 3, 21, 44, 27, 41, 10, 28, 56, 46, 48, 50, 20, 25, 51, 9, 2, 26, 5, 8, 6, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "12 0.27", "13 0.27", "14 0.51", "15 0.06", "16 0.39", "17 -0.14", "18 0.63", "19 0.1", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.18", "4 -0.57", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "6 -0.43", "7 -0.42", "8 -0.49" } }, { 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 { 68, 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 { "7", "1 4 acceptor", "1 7 donor", "1 8 acceptor", "5 6 8 14 15 16 rings", "6 17 20 21 24 25 26 rings", "6 19 22 23 27 28 29 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }