PC-Compounds ::= { { id { id cid 57224741 }, 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 }, element { cl, cl, f, f, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 15, 22, 18, 19, 19, 19, 17, 24, 21, 27, 27, 11, 13, 20, 12, 14, 15, 15, 19, 16, 18, 17, 28, 22, 23, 29, 30, 31, 25, 26, 32, 23, 33, 27, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -14599, 10, -4 }, { 29689, 10, -4 }, { -20066, 10, -4 }, { -4101, 10, -3 }, { -51217, 10, -4 }, { -58237, 10, -4 }, { 25856, 10, -4 }, { 48449, 10, -4 }, { 52228, 10, -4 }, { -41484, 10, -4 }, { -31851, 10, -4 }, { -21643, 10, -4 }, { -37727, 10, -4 }, { -9238, 10, -4 }, { -24734, 10, -4 }, { 248, 10, -3 }, { 14551, 10, -4 }, { -8886, 10, -4 }, { -46774, 10, -4 }, { -54325, 10, -4 }, { 62509, 10, -4 }, { 14904, 10, -4 }, { 3186, 10, -4 }, { 29739, 10, -4 }, { 68739, 10, -4 }, { 64743, 10, -4 }, { 4472, 10, -3 }, { 2231, 10, -4 }, { -61986, 10, -4 }, { -54237, 10, -4 }, { -56159, 10, -4 }, { 67266, 10, -4 }, { 3294, 10, -4 }, { 25153, 10, -4 }, { 26842, 10, -4 }, { 6405, 10, -3 }, { 79489, 10, -4 }, { 67233, 10, -4 }, { 60039, 10, -4 }, { 75405, 10, -4 }, { 60127, 10, -4 } }, y { { -17022, 10, -4 }, { 35646, 10, -4 }, { 31016, 10, -4 }, { -30563, 10, -4 }, { -26364, 10, -4 }, { -17301, 10, -4 }, { 8822, 10, -4 }, { -17286, 10, -4 }, { 3515, 10, -4 }, { 2178, 10, -4 }, { 11504, 10, -4 }, { 5981, 10, -4 }, { -8963, 10, -4 }, { 13115, 10, -4 }, { -6771, 10, -4 }, { 7575, 10, -4 }, { 1447, 10, -3 }, { 25549, 10, -4 }, { -20415, 10, -4 }, { 468, 10, -3 }, { -19959, 10, -4 }, { 26904, 10, -4 }, { 32442, 10, -4 }, { -3828, 10, -4 }, { -14966, 10, -4 }, { -34874, 10, -4 }, { -5086, 10, -4 }, { -2034, 10, -4 }, { 4454, 10, -4 }, { 14505, 10, -4 }, { -3057, 10, -4 }, { -14866, 10, -4 }, { 4212, 10, -3 }, { -11758, 10, -4 }, { -4716, 10, -4 }, { -19736, 10, -4 }, { -16997, 10, -4 }, { -4181, 10, -4 }, { -40632, 10, -4 }, { -37316, 10, -4 }, { -38205, 10, -4 } }, z { { -12589, 10, -4 }, { -369, 10, -3 }, { -1111, 10, -3 }, { -9182, 10, -4 }, { 9551, 10, -4 }, { -8861, 10, -4 }, { 9318, 10, -4 }, { 35, 10, -4 }, { 9302, 10, -4 }, { 7109, 10, -4 }, { 8028, 10, -4 }, { 142, 10, -3 }, { 195, 10, -4 }, { 204, 10, -4 }, { -368, 10, -3 }, { 5357, 10, -4 }, { 4201, 10, -4 }, { -6111, 10, -4 }, { -199, 10, -3 }, { 13235, 10, -4 }, { 233, 10, -4 }, { -2114, 10, -4 }, { -727, 10, -3 }, { 4009, 10, -4 }, { -12715, 10, -4 }, { 2215, 10, -4 }, { 4902, 10, -4 }, { 10454, 10, -4 }, { 5448, 10, -4 }, { 1803, 10, -3 }, { 20728, 10, -4 }, { 8711, 10, -4 }, { -12216, 10, -4 }, { 10001, 10, -4 }, { -653, 10, -3 }, { -21392, 10, -4 }, { -12992, 10, -4 }, { -13869, 10, -4 }, { -5831, 10, -4 }, { 2509, 10, -4 }, { 11573, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03692E2500000001" }, { 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 { 497077, 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 { 30454, 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 { "10042902 136 18411984680424688534", "10050765 1 18409165502536731052", "10622 236 17914035754294172671", "11524674 6 17203038578357413671", "117089 54 18264781032659045347", "11809386 21 18116423757377347986", "12107183 9 18342186518595052369", "12422481 6 17703791414127678166", "12553582 1 18260817177323027970", "13009979 54 18271535268411169321", "13533116 47 18196932395391384683", "13540713 4 18265310898880116816", "13690498 29 18041563529432501348", "13757389 114 17754176379899865444", "14117953 113 18341047433322688229", "14251740 57 18340203111092066776", "14251764 30 18409730634580672478", "14347332 77 18262515863339160714", "14420673 8 18342462482527354547", "14556957 393 16733563610830617238", "14866123 147 18339081463414058201", "15537594 2 18261676969825980306", "16110190 28 18272369780688286534", "16120349 21 18270971141572904785", "17492 89 18194122048034867387", "17780758 139 17846215514448608754", "1813 80 18040709290575950868", "18603816 31 17559653093547513111", "21033650 10 16226589841719349821", "21307412 95 18266448807045183453", "21401589 2 9583516555437390605", "22950370 63 18410296891632317120", "23522609 53 18123786126187553832", "23559900 14 18341038705606770769", "2748736 6 9439396905181320250", "312425 54 17988923353627168626", "335352 9 18337390440427235309", "4409770 3 18118115867002030957", "44880168 125 17417525792799995462", "484985 159 18127411146502624865", "5104073 3 18058740220604089537", "559249 180 18342455924966543523", "56633871 153 18341897368158277291", "6058803 2 18055364788932657481", "636775 8 18057615262161072886", "6700243 42 17768840597413865884", "7970288 3 18408881837158049202", "8863177 126 18343579617218024138" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50272, 10, -2 }, { 1554, 10, -2 }, { 438, 10, -2 }, { 107, 10, -2 }, { 14, 10, 0 }, { 119, 10, -2 }, { -8, 10, -2 }, { -1793, 10, -2 }, { 89, 10, -2 }, { 165, 10, -2 }, { -118, 10, -2 }, { -31, 10, -2 }, { -8, 10, -2 }, { -38, 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 { 105088, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2902, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 155, 130, 16, 28, 161, 150, 65, 90, 74, 97, 140, 191, 129, 151, 34, 172, 145, 56, 193, 75, 95, 103, 167, 186, 119, 178, 192, 147, 163, 188, 171, 14, 77, 168, 173, 93, 31, 127, 121, 36, 181, 45, 48, 78, 83, 58, 160, 66, 70, 133, 50, 8, 108, 79, 40, 72, 169, 176, 91, 109, 174, 81, 179, 132, 106, 111, 117, 131, 69, 118, 112, 61, 23, 185, 67, 96, 144, 62, 17, 180, 68, 139, 51, 22, 158, 104, 13, 94, 134, 123, 142, 141, 100, 166, 165, 24, 73, 120, 135, 154, 136, 190, 46, 122, 44, 149, 116, 153, 49, 125, 87, 47, 114, 26, 12, 4, 33, 99, 98, 63, 113, 60, 128, 59, 126, 102, 21, 189, 107, 110, 2, 18, 170, 101, 85, 177, 37, 9, 52, 6, 84, 162, 11, 43, 82, 89, 42, 175, 57, 143, 105, 156, 164, 183, 159, 184, 187, 41, 5, 76, 35, 32, 92, 146, 29, 10, 86, 3, 38, 53, 148, 27, 137, 25, 138, 39, 71, 7, 152, 64, 55, 15, 19, 30, 88, 124, 157, 182, 80, 115, 54 } } } } }, 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 { "27", "1 -0.12", "10 0.31", "11 -0.71", "12 0.23", "13 -0.33", "14 0.05", "15 0.12", "16 -0.15", "17 0.08", "18 0.19", "19 1.2", "2 -0.18", "20 0.26", "21 0.28", "22 0.18", "23 -0.15", "24 0.34", "27 0.66", "28 0.15", "3 -0.19", "33 0.15", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.36", "8 -0.43", "9 -0.57" } }, { 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 { 7, 10, 0 } }, { 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 { "6", "1 11 acceptor", "1 7 acceptor", "1 9 acceptor", "3 21 25 26 hydrophobe", "5 10 11 12 13 15 rings", "6 14 16 17 18 22 23 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 } } }