PC-Compounds ::= { { id { id cid 53385406 }, 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, 56, 57, 58, 59, 60 }, element { s, o, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 3, 4, 16, 17, 25, 26, 25, 10, 12, 18, 11, 13, 25, 14, 15, 20, 30, 11, 19, 31, 32, 33, 13, 34, 35, 36, 37, 16, 38, 39, 17, 40, 41, 42, 43, 44, 45, 21, 22, 46, 47, 48, 23, 24, 23, 49, 24, 50, 30, 51, 27, 28, 29, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, triple, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 19, bottom 11, below 31, 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, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 73632, 10, -4 }, { -59431, 10, -4 }, { 84444, 10, -4 }, { 7626, 10, -3 }, { -59347, 10, -4 }, { -12591, 10, -4 }, { -40567, 10, -4 }, { 42919, 10, -4 }, { 35966, 10, -4 }, { -20475, 10, -4 }, { -33703, 10, -4 }, { -19543, 10, -4 }, { -32646, 10, -4 }, { 50883, 10, -4 }, { 4847, 10, -3 }, { 64288, 10, -4 }, { 61751, 10, -4 }, { 1313, 10, -4 }, { -22925, 10, -4 }, { 29026, 10, -4 }, { 8757, 10, -4 }, { 7727, 10, -4 }, { 22613, 10, -4 }, { 21583, 10, -4 }, { -53608, 10, -4 }, { -72841, 10, -4 }, { -77381, 10, -4 }, { -81695, 10, -4 }, { -72865, 10, -4 }, { 29988, 10, -4 }, { -15129, 10, -4 }, { -31692, 10, -4 }, { -40058, 10, -4 }, { -21568, 10, -4 }, { -13397, 10, -4 }, { -30641, 10, -4 }, { -38256, 10, -4 }, { 45596, 10, -4 }, { 52307, 10, -4 }, { 41553, 10, -4 }, { 49731, 10, -4 }, { 62941, 10, -4 }, { 70354, 10, -4 }, { 66107, 10, -4 }, { 60429, 10, -4 }, { -28533, 10, -4 }, { -13453, 10, -4 }, { -28611, 10, -4 }, { 386, 10, -3 }, { 2231, 10, -4 }, { 26415, 10, -4 }, { -87611, 10, -4 }, { -76918, 10, -4 }, { -70744, 10, -4 }, { -92272, 10, -4 }, { -79465, 10, -4 }, { -80845, 10, -4 }, { -82191, 10, -4 }, { -72157, 10, -4 }, { -64547, 10, -4 } }, y { { -3202, 10, -4 }, { 5324, 10, -4 }, { 6387, 10, -4 }, { -17458, 10, -4 }, { -15043, 10, -4 }, { -1833, 10, -4 }, { -1414, 10, -4 }, { -2947, 10, -4 }, { 31187, 10, -4 }, { 8306, 10, -4 }, { 11051, 10, -4 }, { -14069, 10, -4 }, { -10668, 10, -4 }, { -6419, 10, -4 }, { -6637, 10, -4 }, { 764, 10, -4 }, { 391, 10, -4 }, { -2034, 10, -4 }, { 375, 10, -3 }, { -2452, 10, -4 }, { 9561, 10, -4 }, { -13838, 10, -4 }, { 9353, 10, -4 }, { -14048, 10, -4 }, { -4565, 10, -4 }, { 2855, 10, -4 }, { 1504, 10, -3 }, { 9, 10, -2 }, { -9654, 10, -4 }, { 21413, 10, -4 }, { 17865, 10, -4 }, { 1618, 10, -3 }, { 17685, 10, -4 }, { -20402, 10, -4 }, { -19852, 10, -4 }, { -5757, 10, -4 }, { -1983, 10, -3 }, { -3574, 10, -4 }, { -1729, 10, -3 }, { -3757, 10, -4 }, { -1752, 10, -3 }, { 1163, 10, -3 }, { -2099, 10, -4 }, { -2734, 10, -4 }, { 11263, 10, -4 }, { -5643, 10, -4 }, { 2198, 10, -4 }, { 11316, 10, -4 }, { 18753, 10, -4 }, { -23008, 10, -4 }, { -23339, 10, -4 }, { 13899, 10, -4 }, { 24109, 10, -4 }, { 16754, 10, -4 }, { 193, 10, -3 }, { 8398, 10, -4 }, { -8918, 10, -4 }, { -10279, 10, -4 }, { -1908, 10, -3 }, { -9445, 10, -4 } }, z { { -4253, 10, -4 }, { -2936, 10, -4 }, { -5391, 10, -4 }, { -4314, 10, -4 }, { 7451, 10, -4 }, { 504, 10, -3 }, { 8381, 10, -4 }, { -1399, 10, -4 }, { 8168, 10, -4 }, { -2312, 10, -4 }, { 5003, 10, -4 }, { 9314, 10, -4 }, { 16369, 10, -4 }, { 10483, 10, -4 }, { -14492, 10, -4 }, { 10348, 10, -4 }, { -16968, 10, -4 }, { 3442, 10, -4 }, { -1674, 10, -3 }, { 276, 10, -4 }, { 5613, 10, -4 }, { -315, 10, -4 }, { 403, 10, -3 }, { -1897, 10, -4 }, { 454, 10, -3 }, { -7318, 10, -4 }, { -15326, 10, -4 }, { 498, 10, -3 }, { -16094, 10, -4 }, { 6316, 10, -4 }, { -2763, 10, -4 }, { 14493, 10, -4 }, { -934, 10, -4 }, { 591, 10, -4 }, { 16325, 10, -4 }, { 25969, 10, -4 }, { 18465, 10, -4 }, { 19668, 10, -4 }, { 10835, 10, -4 }, { -22506, 10, -4 }, { -15005, 10, -4 }, { 1046, 10, -3 }, { 18989, 10, -4 }, { -26505, 10, -4 }, { -17132, 10, -4 }, { -17205, 10, -4 }, { -22015, 10, -4 }, { -2225, 10, -3 }, { 8761, 10, -4 }, { -2244, 10, -4 }, { -4815, 10, -4 }, { -19054, 10, -4 }, { -9188, 10, -4 }, { -2388, 10, -3 }, { 2269, 10, -4 }, { 12659, 10, -4 }, { 9704, 10, -4 }, { -2183, 10, -3 }, { -1061, 10, -3 }, { -23232, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E98BE00000001" }, { 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 { 996849, 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 { 50764, 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 { "10050765 1 18125438867845634442", "11135609 127 17241336897227277308", "11135926 11 17632859712298117399", "11181472 205 16661200330552658076", "11315181 36 18335426772662533817", "11719270 70 18335419041606103482", "12107698 1 18272653432839272625", "12236239 1 16343707616685578659", "13533116 47 17531514391980253107", "13668630 136 17489869345675308351", "14170010 4 17917991694420304104", "14251757 52 16732987556826765884", "14251764 18 13542463163513450061", "14251764 46 16773796991785302546", "14294032 229 16733817572220962557", "15142383 8 17749107795030984118", "15183329 4 18334014973572346977", "15419008 47 18114174233559284861", "15461852 350 18334015021344910447", "15840311 113 16272204215764382888", "15849732 13 17060619996873759325", "18365409 1 16056586716844499380", "18681886 176 17632853135590012858", "21150785 3 17561084700441422814", "21267235 1 18343869917608690561", "21315759 40 16128658548429785663", "21792934 111 18412535510872002960", "21792961 116 18261957345712756978", "221357 26 18342741805962872120", "23559900 14 18336265743000199553", "23569943 247 16985492433976974254", "23576562 1 18265058118410203604", "249057 25 16916799503852834929", "249057 3 17989203771888826199", "29717793 49 17632864126822636629", "335352 9 18342741832344021060", "3411729 13 18195525016878373176", "34797466 226 12319734791795111626", "3633792 109 17918276433123617409", "4325135 7 17167584886492215502", "4340502 62 10159701287520794584", "5385378 56 7925642106776825928", "59755656 215 18408322172484915435", "9663363 56 18343579634598223352" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57783, 10, -2 }, { 2549, 10, -2 }, { 173, 10, -2 }, { 141, 10, -2 }, { 785, 10, -2 }, { 8, 10, -1 }, { 39, 10, -2 }, { -6, 10, -1 }, { 742, 10, -2 }, { -74, 10, -2 }, { -34, 10, -2 }, { 48, 10, -2 }, { -3, 10, -2 }, { 146, 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 { 119586, 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 { 3324, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 179, 93, 168, 23, 64, 110, 102, 158, 25, 123, 131, 139, 109, 61, 79, 125, 26, 105, 98, 122, 70, 85, 103, 164, 60, 43, 137, 47, 160, 57, 120, 96, 145, 114, 181, 52, 140, 161, 151, 128, 99, 113, 53, 116, 148, 106, 149, 51, 118, 33, 176, 66, 186, 67, 49, 87, 83, 71, 152, 89, 177, 129, 75, 80, 174, 130, 138, 112, 42, 184, 74, 180, 182, 94, 143, 95, 17, 62, 30, 92, 100, 4, 63, 170, 154, 36, 12, 88, 45, 97, 165, 121, 147, 185, 119, 108, 134, 169, 76, 56, 183, 59, 124, 133, 135, 65, 90, 78, 68, 126, 156, 13, 58, 91, 173, 73, 24, 32, 115, 29, 175, 171, 111, 18, 55, 34, 167, 39, 35, 136, 157, 81, 27, 159, 9, 150, 101, 178, 8, 28, 104, 142, 19, 3, 153, 41, 40, 132, 5, 117, 86, 7, 21, 50, 44, 54, 84, 16, 72, 48, 155, 6, 146, 144, 141, 37, 31, 14, 20, 46, 11, 77, 172, 163, 107, 22, 15, 166, 10, 162, 82, 69, 127, 38, 2 } } } } }, 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 { "29", "1 1.09", "10 0.37", "11 0.3", "12 0.37", "13 0.3", "14 0.37", "15 0.37", "16 0.11", "17 0.11", "18 0.1", "2 -0.43", "20 0.1", "21 -0.15", "22 -0.15", "23 0.07", "24 -0.15", "25 0.78", "26 0.28", "3 -0.65", "30 0.48", "4 -0.65", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.84", "7 -0.66", "8 -0.84", "9 -0.56" } }, { 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 { 72, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 cation", "1 9 acceptor", "4 26 27 28 29 hydrophobe", "6 1 8 14 15 16 17 rings", "6 18 20 21 22 23 24 rings", "6 6 7 10 11 12 13 rings" } } }, count { heavy-atom 30, 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 1 } } }