PC-Compounds ::= { { id { id cid 70963259 }, 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 }, element { o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 7, 33, 8, 10, 29, 16, 24, 25, 10, 23, 13, 23, 16, 21, 8, 9, 26, 27, 28, 11, 12, 15, 17, 30, 18, 31, 14, 15, 19, 21, 32, 20, 22, 34, 22, 35, 20, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 26, 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 }, conformers { { x { { -44844, 10, -4 }, { -19507, 10, -4 }, { 56107, 10, -4 }, { -2098, 10, -4 }, { 20776, 10, -4 }, { 45775, 10, -4 }, { -40189, 10, -4 }, { -24809, 10, -4 }, { -46144, 10, -4 }, { -5974, 10, -4 }, { -49041, 10, -4 }, { -48817, 10, -4 }, { 16199, 10, -4 }, { 26411, 10, -4 }, { 2809, 10, -4 }, { 46007, 10, -4 }, { -54612, 10, -4 }, { -54387, 10, -4 }, { 26976, 10, -4 }, { 36931, 10, -4 }, { 35957, 10, -4 }, { -57286, 10, -4 }, { 11225, 10, -4 }, { 56669, 10, -4 }, { 65868, 10, -4 }, { -43688, 10, -4 }, { -21236, 10, -4 }, { -21493, 10, -4 }, { -25889, 10, -4 }, { -46933, 10, -4 }, { -46587, 10, -4 }, { -206, 10, -4 }, { -54548, 10, -4 }, { -56838, 10, -4 }, { -56462, 10, -4 }, { 19781, 10, -4 }, { 37014, 10, -4 }, { 3607, 10, -3 }, { -61614, 10, -4 }, { 1462, 10, -3 }, { 58273, 10, -4 }, { 47601, 10, -4 }, { 65022, 10, -4 }, { 60966, 10, -4 }, { 71606, 10, -4 }, { 73048, 10, -4 } }, y { { -14801, 10, -4 }, { -2099, 10, -3 }, { 22558, 10, -4 }, { -36818, 10, -4 }, { -29257, 10, -4 }, { 3707, 10, -4 }, { -7833, 10, -4 }, { -7544, 10, -4 }, { 5838, 10, -4 }, { -23896, 10, -4 }, { 12386, 10, -4 }, { 12077, 10, -4 }, { -16567, 10, -4 }, { -6369, 10, -4 }, { -13253, 10, -4 }, { 1262, 10, -3 }, { 25172, 10, -4 }, { 24864, 10, -4 }, { 2975, 10, -4 }, { 12683, 10, -4 }, { -558, 10, -3 }, { 31411, 10, -4 }, { -38748, 10, -4 }, { 32233, 10, -4 }, { 23131, 10, -4 }, { -13637, 10, -4 }, { -2155, 10, -4 }, { -2158, 10, -4 }, { -28864, 10, -4 }, { 783, 10, -3 }, { 7087, 10, -4 }, { -2856, 10, -4 }, { -15266, 10, -4 }, { 30288, 10, -4 }, { 29725, 10, -4 }, { 2817, 10, -4 }, { 19757, 10, -4 }, { -12543, 10, -4 }, { 4137, 10, -3 }, { -49031, 10, -4 }, { 27385, 10, -4 }, { 38377, 10, -4 }, { 39205, 10, -4 }, { 24771, 10, -4 }, { 13812, 10, -4 }, { 31279, 10, -4 } }, z { { -10421, 10, -4 }, { 841, 10, -4 }, { -262, 10, -4 }, { 245, 10, -4 }, { -363, 10, -4 }, { 10015, 10, -4 }, { 122, 10, -3 }, { 1079, 10, -4 }, { 1454, 10, -4 }, { 437, 10, -4 }, { -10516, 10, -4 }, { 13641, 10, -4 }, { -15, 10, -3 }, { -378, 10, -4 }, { 255, 10, -4 }, { -148, 10, -4 }, { -10301, 10, -4 }, { 13856, 10, -4 }, { -1066, 10, -3 }, { -10617, 10, -4 }, { 9633, 10, -4 }, { 1886, 10, -4 }, { -147, 10, -4 }, { -10993, 10, -4 }, { 10393, 10, -4 }, { 9851, 10, -4 }, { 9942, 10, -4 }, { -7894, 10, -4 }, { 966, 10, -4 }, { -20152, 10, -4 }, { 23034, 10, -4 }, { 47, 10, -3 }, { -9911, 10, -4 }, { -1962, 10, -3 }, { 23344, 10, -4 }, { -18811, 10, -4 }, { -18819, 10, -4 }, { 17971, 10, -4 }, { 2053, 10, -4 }, { -308, 10, -4 }, { -2069, 10, -3 }, { -11338, 10, -4 }, { -9661, 10, -4 }, { 20053, 10, -4 }, { 109, 10, -2 }, { 8979, 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 "043AD03B00000001" }, { 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 { 946343, 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 { 45816, 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 { "100830 2 18411146818057684097", "10928967 22 9727631713533461997", "10937287 8 18412262831002364039", "11135609 201 18412831317542657195", "11408170 253 17978247263468943564", "12107183 9 18261659447045169418", "12422481 6 17530961354336538588", "12633257 1 15936417779018529367", "12769317 202 18343295942453056561", "13590594 115 17545326280485600299", "1361 87 12247382524072374005", "13785724 45 17976249141993837842", "13878862 14 17974273345161760477", "13911852 28 9223229637451557889", "13965767 371 18040429988894760222", "14251764 30 9223234048298867176", "14251764 75 18270968938613611913", "14347329 18 18339921614535167904", "14420673 8 8934729915775002869", "14429114 114 18268429036626115321", "14790565 3 18337112379532773916", "14848178 96 18340767040303358211", "14950920 106 14923953370496786885", "15188451 53 13334737981366255833", "15803439 3 16702023106038339956", "1768 210 18341317964596660573", "17810953 82 18336830771073953646", "19246450 95 17390189708644245936", "19304671 126 17774736250658579445", "20238998 120 17762900957790820494", "20691028 202 18127978503920972345", "20715895 44 18337386028788472785", "20775438 99 9509447855748681965", "20982279 24 14925594882283264928", "21033648 29 17170118037324561677", "21302155 148 18334298690400984989", "21307412 95 9295025522390323227", "21401589 2 18260838111399953659", "23559900 14 18195809561754542531", "245318 6 17896057583580345549", "270888 7 18411417310696815817", "2748736 6 18411409622726838256", "2838139 119 18200870798744807176", "3459 39 18340753932037037656", "34797466 226 14835250223102810875", "376196 1 18412266129474145194", "5104073 3 18113900450794687195", "5219985 13 18411984680092509134", "60123966 16 17981881952561915503", "6034566 193 18336561511274656121", "6058803 2 18270382899059380695", "633830 44 18341331093984942215", "636775 72 18053659467931394760", "6371009 1 18191018104965430589", "7808743 9 18338233885608659154", "9849439 229 18409171012868040535", "9896288 288 17971761218902009506", "9981440 41 18335143128321748243" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48371, 10, -2 }, { 1701, 10, -2 }, { 473, 10, -2 }, { 115, 10, -2 }, { 201, 10, -2 }, { 178, 10, -2 }, { 6, 10, -2 }, { -2231, 10, -2 }, { 137, 10, -2 }, { -117, 10, -2 }, { -23, 10, -2 }, { 28, 10, -2 }, { -73, 10, -2 }, { -88, 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 { 1039154, 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 { 264, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 9, 210, 7, 63, 103, 160, 204, 83, 185, 153, 146, 131, 81, 173, 198, 113, 18, 152, 161, 181, 182, 211, 159, 25, 166, 70, 58, 104, 51, 148, 35, 199, 213, 84, 154, 179, 170, 79, 117, 67, 59, 3, 102, 186, 94, 143, 134, 12, 188, 73, 187, 99, 38, 116, 118, 90, 158, 106, 80, 105, 78, 62, 101, 215, 178, 26, 22, 189, 89, 32, 16, 37, 171, 109, 177, 44, 164, 175, 135, 133, 6, 196, 206, 208, 157, 60, 56, 50, 184, 111, 4, 97, 48, 139, 112, 31, 203, 129, 122, 183, 29, 85, 197, 205, 64, 201, 68, 147, 46, 45, 49, 5, 119, 216, 108, 33, 107, 82, 121, 72, 217, 20, 167, 110, 69, 202, 114, 93, 66, 130, 138, 53, 145, 28, 54, 41, 115, 86, 209, 61, 155, 142, 149, 2, 52, 123, 120, 10, 100, 27, 24, 156, 11, 132, 169, 212, 95, 144, 214, 136, 47, 128, 200, 17, 91, 150, 77, 140, 151, 14, 21, 36, 98, 137, 43, 42, 39, 30, 88, 65, 40, 194, 92, 8, 76, 23, 96, 165, 19, 191, 193, 15, 34, 125, 87, 176, 141, 124, 190, 172, 74, 127, 207, 13, 126, 71, 57, 168, 55, 162, 75, 195, 192, 174, 163, 180 } } } } }, 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 { "36", "1 -0.68", "10 0.41", "11 -0.15", "12 -0.15", "13 0.31", "15 -0.15", "16 0.41", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.87", "20 -0.15", "21 0.16", "22 -0.15", "23 0.47", "24 0.37", "25 0.37", "29 0.4", "3 -0.84", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "5 -0.62", "6 -0.62", "7 0.42", "8 0.37", "9 -0.14" } }, { 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 { 6, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 donor", "3 2 4 10 cation", "3 3 6 16 cation", "3 4 5 23 cation", "6 4 5 10 13 15 23 rings", "6 6 14 16 19 20 21 rings", "6 9 11 12 17 18 22 rings" } } }, count { heavy-atom 25, 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 3 } } }