PC-Compounds ::= { { id { id cid 71182862 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 12, 15, 9, 36, 17, 39, 21, 24, 17, 18, 8, 9, 25, 26, 10, 11, 17, 27, 13, 28, 14, 29, 13, 14, 30, 31, 18, 32, 33, 18, 19, 20, 21, 34, 22, 35, 23, 23, 37, 38, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 17, bottom 7, below 27, 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 }, conformers { { x { { -3346, 10, -4 }, { 49874, 10, -4 }, { 74267, 10, -4 }, { -71954, 10, -4 }, { 7605, 10, -3 }, { -26877, 10, -4 }, { 50965, 10, -4 }, { 36641, 10, -4 }, { 54244, 10, -4 }, { 32611, 10, -4 }, { 27273, 10, -4 }, { 9845, 10, -4 }, { 19213, 10, -4 }, { 13875, 10, -4 }, { -13, 10, -1 }, { -37471, 10, -4 }, { 69171, 10, -4 }, { -26136, 10, -4 }, { -49421, 10, -4 }, { -36392, 10, -4 }, { -60292, 10, -4 }, { -47262, 10, -4 }, { -59213, 10, -4 }, { -82663, 10, -4 }, { 57198, 10, -4 }, { 53484, 10, -4 }, { 49266, 10, -4 }, { 39807, 10, -4 }, { 30292, 10, -4 }, { 16126, 10, -4 }, { 6944, 10, -4 }, { -15007, 10, -4 }, { -9573, 10, -4 }, { -50451, 10, -4 }, { -27302, 10, -4 }, { 51072, 10, -4 }, { -46416, 10, -4 }, { -67253, 10, -4 }, { 83945, 10, -4 }, { -85929, 10, -4 }, { -80127, 10, -4 }, { -91144, 10, -4 } }, y { { -17335, 10, -4 }, { 21644, 10, -4 }, { -1633, 10, -4 }, { 169, 10, -3 }, { 19741, 10, -4 }, { -20711, 10, -4 }, { -1624, 10, -4 }, { -5771, 10, -4 }, { 8964, 10, -4 }, { -16467, 10, -4 }, { 1048, 10, -4 }, { -13522, 10, -4 }, { -20343, 10, -4 }, { -2826, 10, -4 }, { -7227, 10, -4 }, { -1346, 10, -4 }, { 9902, 10, -4 }, { -10372, 10, -4 }, { -4193, 10, -4 }, { 10159, 10, -4 }, { 4465, 10, -4 }, { 18817, 10, -4 }, { 1597, 10, -3 }, { 10971, 10, -4 }, { -10557, 10, -4 }, { 2197, 10, -4 }, { 695, 10, -3 }, { -21846, 10, -4 }, { 9363, 10, -4 }, { -28676, 10, -4 }, { 257, 10, -3 }, { -6683, 10, -4 }, { 2418, 10, -4 }, { -1311, 10, -3 }, { 12779, 10, -4 }, { 28039, 10, -4 }, { 27775, 10, -4 }, { 2312, 10, -3 }, { -1015, 10, -4 }, { 11507, 10, -4 }, { 20818, 10, -4 }, { 72, 10, -2 } }, z { { 4584, 10, -4 }, { -396, 10, -4 }, { -12624, 10, -4 }, { -11051, 10, -4 }, { -5193, 10, -4 }, { -7399, 10, -4 }, { 5519, 10, -4 }, { 5275, 10, -4 }, { -5134, 10, -4 }, { -2721, 10, -4 }, { 13043, 10, -4 }, { 4815, 10, -4 }, { -2951, 10, -4 }, { 12811, 10, -4 }, { 682, 10, -3 }, { 798, 10, -4 }, { -7579, 10, -4 }, { -456, 10, -4 }, { -5812, 10, -4 }, { 8612, 10, -4 }, { -4607, 10, -4 }, { 9814, 10, -4 }, { 3208, 10, -4 }, { -9377, 10, -4 }, { 4173, 10, -4 }, { 15506, 10, -4 }, { -14687, 10, -4 }, { -8837, 10, -4 }, { 19356, 10, -4 }, { -9203, 10, -4 }, { 19197, 10, -4 }, { 17574, 10, -4 }, { 2863, 10, -4 }, { -11947, 10, -4 }, { 13932, 10, -4 }, { -7625, 10, -4 }, { 159, 10, -2 }, { 4579, 10, -4 }, { -14102, 10, -4 }, { 1064, 10, -4 }, { -13447, 10, -4 }, { -15187, 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 "043E2A0E00000003" }, { 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 { 717393, 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 { 50824, 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 13984665867138795230", "10429389 143 17458333110740069037", "10554248 39 18266162968656500182", "10595046 47 18271523101053434979", "106641 1 17167868573930854691", "10669705 176 18411703192241666934", "10670039 82 18202004295942888505", "10693767 8 16558477375235022278", "10753850 27 11455890260605876091", "11973863 73 11671798061118993143", "12166972 35 12535341316013524435", "12596602 18 17530964683294655387", "12670543 26 17917438622928586530", "13668630 136 14620789418878940535", "13673619 4 12031789158278268234", "13685833 64 11455890265185582606", "13690498 29 17487893621648354823", "14251757 52 18040713667078871568", "14528608 73 18201716258208111330", "14931854 50 17989203712086578593", "15064981 194 18268721665816626393", "15183329 4 18060421300367250594", "15301273 46 14129055890409383722", "15326921 28 11243620702676496583", "15348495 7 14057014844199906549", "15475509 35 10159705647434404852", "15510800 12 11599732830439854364", "15575132 122 18261950739953283869", "15690457 1 10519983759935842221", "15706992 2 16443358580862918996", "15716309 27 9367344834011853274", "1577012 14 18260541238517392147", "15961568 22 18335985294072682493", "17134984 74 14620798189503099900", "17899979 19 18113899356253656061", "18335252 114 18411138026870786060", "18335252 98 18410580604677951019", "19427546 20 18339076116322777559", "1979834 28 14129053682410987730", "2026 5 13542201441746138036", "20281389 69 17822286860046827526", "20526848 3 18259988188769276836", "21150785 3 17632859728412089853", "21267235 1 10231759998144224178", "21298829 104 18335988580012905061", "21344244 246 15051745152985148492", "21637258 2 12679468556479411514", "21792961 116 17917439722013349282", "221357 26 17489579044356077913", "22224240 67 15140679189473141227", "23559900 14 17274527836790106707", "29717793 49 14261351370829704714", "3004659 81 18059293137393269354", "3472631 163 18409730672655051751", "34797466 226 15554152753169659427", "351380 3 10592040258920302011", "406291 66 12534810188480686604", "4073 2 18260551121701825571", "445580 37 18272371983980148575", "465052 167 8862943879697603050", "543368 44 18409168810003283925", "5718773 13 9727343619969852817", "59682541 52 16917071040712909614", "6328613 192 18410578400863433528", "9953998 17 13479136821329255896" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45869, 10, -2 }, { 2322, 10, -2 }, { 205, 10, -2 }, { 111, 10, -2 }, { 78, 10, -2 }, { 7, 10, -2 }, { -7, 10, -2 }, { 1458, 10, -2 }, { 932, 10, -2 }, { -105, 10, -2 }, { 11, 10, -2 }, { -5, 10, -2 }, { 11, 10, -2 }, { -108, 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 { 970126, 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 { 2559, 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 { 3, 83, 132, 87, 201, 131, 11, 125, 144, 138, 51, 75, 106, 184, 31, 40, 103, 19, 163, 67, 158, 196, 126, 172, 175, 99, 179, 29, 4, 174, 37, 73, 146, 7, 129, 100, 183, 185, 155, 161, 198, 47, 61, 128, 141, 152, 74, 65, 13, 109, 6, 178, 150, 17, 60, 164, 102, 202, 28, 66, 142, 139, 135, 120, 105, 25, 68, 188, 95, 88, 166, 36, 72, 91, 114, 143, 20, 191, 89, 121, 136, 159, 108, 123, 151, 118, 140, 171, 1, 80, 85, 124, 82, 50, 93, 192, 57, 193, 111, 168, 32, 22, 107, 94, 14, 134, 173, 170, 70, 116, 177, 189, 97, 110, 23, 27, 49, 180, 42, 104, 39, 187, 153, 190, 45, 92, 200, 24, 78, 186, 21, 2, 15, 18, 162, 203, 98, 84, 90, 117, 86, 115, 5, 38, 199, 167, 55, 54, 145, 58, 96, 204, 156, 43, 71, 181, 9, 81, 130, 46, 127, 62, 77, 69, 176, 79, 16, 113, 101, 165, 119, 30, 26, 197, 59, 8, 10, 34, 53, 52, 195, 63, 147, 137, 56, 194, 12, 157, 148, 133, 76, 169, 149, 35, 33, 48, 154, 64, 160, 112, 182, 122, 44, 41 } } } } }, 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 { "34", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 0.34", "16 0.09", "17 0.66", "18 0.42", "19 -0.15", "2 -0.68", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 0.28", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.15", "38 0.15", "39 0.5", "4 -0.36", "5 -0.57", "6 -0.57", "7 0.14", "8 -0.14", "9 0.34" } }, { 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 { 8, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 3 5 17 anion", "6 16 19 20 21 22 23 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 24, 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 2 } } }