PC-Compounds ::= { { id { id cid 60240974 }, 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, 61, 62, 63, 64 }, element { cl, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 14, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 29, 15, 16, 25, 10, 13, 15, 17, 18, 25, 16, 24, 49, 19, 20, 26, 10, 11, 16, 32, 33, 34, 12, 35, 36, 13, 37, 38, 39, 40, 15, 21, 22, 23, 19, 41, 42, 20, 43, 44, 45, 46, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57, 58, 25, 59, 60, 27, 28, 29, 61, 30, 62, 31, 31, 63, 64 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 16, below 32, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 95744, 10, -4 }, { -82603, 10, -4 }, { -19659, 10, -4 }, { 2407, 10, -4 }, { -59894, 10, -4 }, { 21509, 10, -4 }, { -14297, 10, -4 }, { 4973, 10, -3 }, { -3621, 10, -3 }, { -46727, 10, -4 }, { -36069, 10, -4 }, { -50047, 10, -4 }, { -60261, 10, -4 }, { -70357, 10, -4 }, { -71584, 10, -4 }, { -2265, 10, -3 }, { 27885, 10, -4 }, { 30332, 10, -4 }, { 42789, 10, -4 }, { 42183, 10, -4 }, { -84129, 10, -4 }, { -65245, 10, -4 }, { -60469, 10, -4 }, { -607, 10, -4 }, { 7802, 10, -4 }, { 63222, 10, -4 }, { 71729, 10, -4 }, { 6823, 10, -3 }, { 85245, 10, -4 }, { 81746, 10, -4 }, { 90253, 10, -4 }, { -38712, 10, -4 }, { -45992, 10, -4 }, { -44318, 10, -4 }, { -29122, 10, -4 }, { -32416, 10, -4 }, { -49924, 10, -4 }, { -52989, 10, -4 }, { -58066, 10, -4 }, { -70258, 10, -4 }, { 26429, 10, -4 }, { 22852, 10, -4 }, { 33828, 10, -4 }, { 24701, 10, -4 }, { 46847, 10, -4 }, { 44148, 10, -4 }, { 48518, 10, -4 }, { 38596, 10, -4 }, { -17721, 10, -4 }, { -83681, 10, -4 }, { -88014, 10, -4 }, { -91488, 10, -4 }, { -56517, 10, -4 }, { -63183, 10, -4 }, { -72903, 10, -4 }, { -64949, 10, -4 }, { -51249, 10, -4 }, { -57823, 10, -4 }, { 1945, 10, -4 }, { 497, 10, -4 }, { 6805, 10, -3 }, { 61854, 10, -4 }, { 85642, 10, -4 }, { 100761, 10, -4 } }, y { { -16436, 10, -4 }, { 3402, 10, -4 }, { -1999, 10, -4 }, { 17332, 10, -4 }, { 5624, 10, -4 }, { 4249, 10, -4 }, { -1708, 10, -4 }, { 1214, 10, -4 }, { 4952, 10, -4 }, { -113, 10, -4 }, { 20252, 10, -4 }, { 25722, 10, -4 }, { 20258, 10, -4 }, { -16693, 10, -4 }, { -1673, 10, -4 }, { -2, 10, -4 }, { -8928, 10, -4 }, { 15791, 10, -4 }, { -8414, 10, -4 }, { 12754, 10, -4 }, { -22853, 10, -4 }, { -20526, 10, -4 }, { -21195, 10, -4 }, { -6188, 10, -4 }, { 6247, 10, -4 }, { -326, 10, -4 }, { -6862, 10, -4 }, { 4692, 10, -4 }, { -838, 10, -3 }, { 3171, 10, -4 }, { -3362, 10, -4 }, { 1092, 10, -4 }, { -10861, 10, -4 }, { 3379, 10, -4 }, { 23716, 10, -4 }, { 24371, 10, -4 }, { 36668, 10, -4 }, { 22884, 10, -4 }, { 23839, 10, -4 }, { 23846, 10, -4 }, { -12748, 10, -4 }, { -15808, 10, -4 }, { 18456, 10, -4 }, { 2435, 10, -3 }, { -18521, 10, -4 }, { -5532, 10, -4 }, { 217, 10, -2 }, { 10643, 10, -4 }, { 527, 10, -4 }, { -33798, 10, -4 }, { -20149, 10, -4 }, { -19559, 10, -4 }, { -27145, 10, -4 }, { -1209, 10, -3 }, { -26315, 10, -4 }, { -29086, 10, -4 }, { -25732, 10, -4 }, { -13235, 10, -4 }, { -11428, 10, -4 }, { -12714, 10, -4 }, { -10692, 10, -4 }, { 9702, 10, -4 }, { 7046, 10, -4 }, { -4477, 10, -4 } }, z { { -13542, 10, -4 }, { -48, 10, -3 }, { 12761, 10, -4 }, { -7491, 10, -4 }, { 3887, 10, -4 }, { -5508, 10, -4 }, { -989, 10, -3 }, { 187, 10, -4 }, { -2948, 10, -4 }, { 6941, 10, -4 }, { -3533, 10, -4 }, { -6403, 10, -4 }, { 3533, 10, -4 }, { 2261, 10, -4 }, { 1757, 10, -4 }, { 1017, 10, -4 }, { -5041, 10, -4 }, { -3985, 10, -4 }, { -8403, 10, -4 }, { 5155, 10, -4 }, { -261, 10, -4 }, { 16154, 10, -4 }, { -8508, 10, -4 }, { -8741, 10, -4 }, { -7186, 10, -4 }, { 328, 10, -3 }, { -5635, 10, -4 }, { 15294, 10, -4 }, { -2539, 10, -4 }, { 18391, 10, -4 }, { 9475, 10, -4 }, { -12918, 10, -4 }, { 7463, 10, -4 }, { 17082, 10, -4 }, { -11281, 10, -4 }, { 5967, 10, -4 }, { -5989, 10, -4 }, { -16584, 10, -4 }, { 13661, 10, -4 }, { 891, 10, -4 }, { 5138, 10, -4 }, { -11889, 10, -4 }, { -14035, 10, -4 }, { -115, 10, -4 }, { -7095, 10, -4 }, { -18899, 10, -4 }, { 5544, 10, -4 }, { 15304, 10, -4 }, { -19191, 10, -4 }, { 212, 10, -4 }, { -10153, 10, -4 }, { 7174, 10, -4 }, { 15993, 10, -4 }, { 22826, 10, -4 }, { 21501, 10, -4 }, { -14697, 10, -4 }, { -4749, 10, -4 }, { -15554, 10, -4 }, { -17982, 10, -4 }, { -4, 10, -3 }, { -15124, 10, -4 }, { 22524, 10, -4 }, { 2776, 10, -3 }, { 12024, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0397344E00000003" }, { 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 { 1043432, 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 { 45671, 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 18060416923964439334", "10299344 5 16877663444583141488", "10533779 47 17418104200298360510", "106641 1 17988923396413284402", "11315181 36 12829209962650005749", "11456790 92 16128657436381935866", "11638347 137 17703793609436104150", "11672396 167 13263216855073195496", "12089408 11 17603587405435868108", "12592606 108 18259987072309706590", "12645989 146 17894633681926296461", "13885169 127 18409166597404250921", "13974486 7 17981883362156551719", "14251764 18 17313104138142511704", "14428016 248 13254794668295811594", "15183329 4 16298384660878009768", "15198563 99 13046213932674125598", "15247644 1 16877940530230241258", "15301273 46 18343582911642432828", "15328684 2 17604698951172573176", "15419008 47 18131625669161950104", "15461852 350 18334298664546356471", "15510794 2 18131354076735383031", "15840311 113 17846777434707566384", "1754908 1 17989203759362990906", "1754911 235 11818992985490664018", "1818759 1 18113622291733149522", "18608769 82 18201716279968037543", "19315958 150 17632291295051423846", "195137 175 11743841373715382434", "19611394 137 18201158840283376401", "20105231 36 18412829054749292446", "21130935 74 18269557148066269994", "21315759 40 17240203226959613380", "21315763 28 18407760339555384908", "22224240 67 18343018896220987766", "232437 2 18335702724854867246", "23389318 12 16081091489653845350", "23576562 1 12324539695825848499", "3383291 50 18334295400472159739", "3711267 37 14476962311218217858", "44802255 64 9655585085359197273", "4874694 18 18341610392051231863", "4918590 53 17918002658975925811", "504579 68 11746932079457821118", "5219985 9 17022902346179762084", "5470011 282 12829207759579631242", "5758199 1 12535348995430672228", "59682541 35 18131346427931313744", "6691757 9 17168155524431725161", "67123 10 18408605868771711652", "9953998 17 18273217491785260793" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6023, 10, -1 }, { 3408, 10, -2 }, { 215, 10, -2 }, { 125, 10, -2 }, { 2702, 10, -2 }, { 15, 10, -2 }, { 36, 10, -2 }, { -1397, 10, -2 }, { 564, 10, -2 }, { -459, 10, -2 }, { -28, 10, -2 }, { 153, 10, -2 }, { -21, 10, -2 }, { 213, 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 { 124664, 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 { 345, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 120, 45, 28, 39, 33, 78, 136, 55, 80, 164, 158, 10, 71, 91, 6, 44, 85, 18, 27, 142, 73, 1, 98, 77, 20, 108, 88, 162, 95, 127, 159, 151, 137, 103, 150, 104, 169, 4, 60, 140, 101, 65, 131, 133, 84, 132, 129, 58, 112, 167, 93, 92, 115, 7, 94, 107, 51, 87, 110, 70, 61, 21, 76, 122, 14, 32, 130, 161, 67, 121, 143, 22, 147, 12, 149, 170, 66, 146, 97, 154, 5, 138, 83, 86, 148, 25, 134, 42, 2, 38, 118, 125, 144, 114, 128, 152, 116, 163, 113, 155, 89, 105, 168, 62, 74, 141, 102, 52, 16, 156, 124, 123, 35, 57, 49, 53, 135, 100, 166, 8, 63, 160, 96, 64, 26, 68, 15, 119, 19, 69, 72, 17, 75, 40, 99, 36, 50, 157, 41, 34, 56, 48, 153, 165, 106, 82, 30, 13, 47, 111, 29, 31, 145, 109, 81, 117, 37, 79, 139, 23, 24, 90, 46, 59, 9, 126, 11, 43, 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 { "31", "1 -0.18", "10 0.3", "13 0.3", "14 0.06", "15 0.57", "16 0.57", "17 0.3", "18 0.3", "19 0.37", "2 -0.57", "20 0.37", "24 0.36", "25 0.57", "26 0.1", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.57", "49 0.37", "5 -0.66", "6 -0.66", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.73", "8 -0.84", "9 0.06" } }, { 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 { 104, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "1 8 cation", "4 14 21 22 23 hydrophobe", "6 26 27 28 29 30 31 rings", "6 5 9 10 11 12 13 rings", "6 6 8 17 18 19 20 rings" } } }, count { heavy-atom 31, 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 } } }