PC-Compounds ::= { { id { id cid 71199498 }, 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 }, element { p, o, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17 }, aid2 { 8, 17, 13, 14, 10, 26, 12, 27, 14, 28, 15, 29, 16, 11, 16, 25, 11, 12, 18, 14, 19, 13, 20, 15, 21, 22, 23, 24, 17, 30, 31 }, order { 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, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 12, below 18, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 10, bottom 14, below 19, parity any, type tetrahedral }, tetrahedral { center 12, above 4, top 10, bottom 13, below 20, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 15, below 21, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 5, bottom 11, below 22, 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 }, conformers { { x { { 50303, 10, -4 }, { -1791, 10, -3 }, { -16095, 10, -4 }, { -23627, 10, -4 }, { -4254, 10, -4 }, { -41576, 10, -4 }, { 26768, 10, -4 }, { 5484, 10, -3 }, { 10098, 10, -4 }, { -7604, 10, -4 }, { -727, 10, -4 }, { -16094, 10, -4 }, { -2548, 10, -3 }, { -1098, 10, -3 }, { -33071, 10, -4 }, { 23065, 10, -4 }, { 32343, 10, -4 }, { -355, 10, -4 }, { 3646, 10, -4 }, { -9383, 10, -4 }, { -32862, 10, -4 }, { -18291, 10, -4 }, { -39184, 10, -4 }, { -26165, 10, -4 }, { 7906, 10, -4 }, { -10474, 10, -4 }, { -17345, 10, -4 }, { -10779, 10, -4 }, { -46275, 10, -4 }, { 28453, 10, -4 }, { 316, 10, -2 } }, y { { -1581, 10, -4 }, { -11301, 10, -4 }, { 23932, 10, -4 }, { 16252, 10, -4 }, { -13351, 10, -4 }, { -20017, 10, -4 }, { 13938, 10, -4 }, { -13388, 10, -4 }, { -1541, 10, -4 }, { 15082, 10, -4 }, { 5511, 10, -4 }, { 7267, 10, -4 }, { -2576, 10, -4 }, { -4281, 10, -4 }, { -11299, 10, -4 }, { 3358, 10, -4 }, { -6003, 10, -4 }, { 21357, 10, -4 }, { 11228, 10, -4 }, { 1665, 10, -4 }, { 2735, 10, -4 }, { 1205, 10, -4 }, { -5269, 10, -4 }, { -17461, 10, -4 }, { -10162, 10, -4 }, { 28932, 10, -4 }, { 22313, 10, -4 }, { -16451, 10, -4 }, { -25494, 10, -4 }, { -7006, 10, -4 }, { -15857, 10, -4 } }, z { { 5938, 10, -4 }, { -5234, 10, -4 }, { -7133, 10, -4 }, { 18383, 10, -4 }, { -24258, 10, -4 }, { 596, 10, -3 }, { -7702, 10, -4 }, { 13195, 10, -4 }, { -306, 10, -3 }, { 213, 10, -4 }, { -9594, 10, -4 }, { 10326, 10, -4 }, { 3233, 10, -4 }, { -15564, 10, -4 }, { 13182, 10, -4 }, { -2684, 10, -4 }, { 48, 10, -2 }, { 5529, 10, -4 }, { -17881, 10, -4 }, { 1696, 10, -3 }, { -2925, 10, -4 }, { -21638, 10, -4 }, { 19963, 10, -4 }, { 19036, 10, -4 }, { 1853, 10, -4 }, { -13294, 10, -4 }, { 22668, 10, -4 }, { -30765, 10, -4 }, { 12477, 10, -4 }, { 15008, 10, -4 }, { 31, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043E6B0A00000001" }, { 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 { 309533, 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 { 66036, 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 { "10610426 29 17604150453603838111", "11127187 94 12685099197783809625", "11132069 177 16630536158487766637", "12251169 10 17917714629778686216", "12423570 1 13339845367369938909", "12916754 54 17313381223820868958", "13024252 1 17530678771548363445", "15534591 1 12679465265895977391", "16945 1 17631748152595719341", "18186145 218 11747218008452884727", "187816 3 12829480467795016727", "19862831 5 7853571318883473536", "200 152 17748824141809593786", "20645464 45 15985101925045606012", "20645477 56 16773795896689883528", "20653085 51 12031799045287416093", "20681677 274 18262519328881656360", "20871999 31 7997682069904756569", "22079108 93 15123795106234317319", "22620623 9 15864892344662040463", "22713019 5 14056985144812362823", "2306618 200 18130773530369761636", "23419403 2 15263636553095653445", "23500284 214 14836406943172983026", "23559900 14 17822284734175562364", "24859131 72 18412550907258957843", "27216 239 17418370277178355448", "2748010 2 17556617307826168717", "3286 77 17894632578156149988", "4072396 5 18130520703526262443", "45790113 50 18260270793253717444", "81228 2 16485551329507479023", "90316 7 18336560325753315329" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30764, 10, -2 }, { 83, 10, -1 }, { 184, 10, -2 }, { 165, 10, -2 }, { 1168, 10, -2 }, { 39, 10, -2 }, { -52, 10, -2 }, { -459, 10, -2 }, { 426, 10, -2 }, { -126, 10, -2 }, { 18, 10, -2 }, { -82, 10, -2 }, { -22, 10, -2 }, { -65, 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 { 602647, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1844, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 54, 44, 106, 11, 76, 12, 97, 114, 105, 32, 31, 94, 8, 109, 88, 100, 7, 72, 104, 53, 34, 52, 102, 103, 118, 84, 49, 24, 5, 30, 59, 36, 68, 3, 22, 122, 60, 115, 101, 62, 48, 15, 121, 123, 10, 16, 50, 117, 19, 20, 67, 40, 38, 81, 107, 46, 43, 39, 55, 116, 2, 14, 51, 47, 33, 89, 120, 56, 93, 18, 91, 90, 92, 69, 82, 26, 35, 83, 9, 86, 119, 108, 65, 99, 23, 61, 85, 95, 79, 71, 27, 58, 98, 78, 77, 4, 21, 42, 110, 113, 25, 6, 112, 64, 63, 111, 75, 96, 70, 37, 41, 66, 45, 80, 87, 17, 29, 124, 74, 73, 28, 13, 57 } } } } }, 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 { "22", "1 0.42", "10 0.28", "11 0.3", "12 0.28", "13 0.28", "14 0.56", "15 0.28", "16 0.57", "17 0.23", "2 -0.56", "25 0.37", "26 0.4", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.68", "7 -0.57", "8 -0.59", "9 -0.73" } }, { 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 { 62, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "6 2 10 11 12 13 14 rings" } } }, count { heavy-atom 17, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }