PC-Compounds ::= { { id { id cid 60159989 }, 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 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 11, 18, 11, 8, 9, 12, 22, 25, 6, 7, 10, 11, 8, 30, 31, 9, 32, 33, 34, 35, 36, 37, 13, 38, 39, 14, 40, 41, 15, 16, 17, 19, 20, 42, 21, 43, 22, 24, 26, 45, 46, 25, 44, 23, 47, 23, 48, 27, 49, 28, 50, 51, 52, 53, 54, 29, 55, 29, 56, 57 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -30625, 10, -4 }, { -27916, 10, -4 }, { 10552, 10, -4 }, { 57891, 10, -4 }, { -17255, 10, -4 }, { -11607, 10, -4 }, { -5688, 10, -4 }, { -151, 10, -4 }, { 556, 10, -3 }, { -26255, 10, -4 }, { -25842, 10, -4 }, { 21666, 10, -4 }, { -37732, 10, -4 }, { 34435, 10, -4 }, { -49659, 10, -4 }, { -36469, 10, -4 }, { 42052, 10, -4 }, { -38848, 10, -4 }, { 3855, 10, -3 }, { -60325, 10, -4 }, { -47136, 10, -4 }, { 53872, 10, -4 }, { -59064, 10, -4 }, { 38156, 10, -4 }, { 50253, 10, -4 }, { -43329, 10, -4 }, { 61436, 10, -4 }, { 45912, 10, -4 }, { 57564, 10, -4 }, { -19217, 10, -4 }, { -7781, 10, -4 }, { -1397, 10, -4 }, { -9198, 10, -4 }, { -3868, 10, -4 }, { 3776, 10, -4 }, { 13497, 10, -4 }, { 1973, 10, -4 }, { -20692, 10, -4 }, { -30209, 10, -4 }, { 23525, 10, -4 }, { 19194, 10, -4 }, { -51004, 10, -4 }, { -27325, 10, -4 }, { 32906, 10, -4 }, { -47589, 10, -4 }, { -33084, 10, -4 }, { -6964, 10, -3 }, { -46169, 10, -4 }, { -67378, 10, -4 }, { 29133, 10, -4 }, { 53966, 10, -4 }, { -3468, 10, -3 }, { -48954, 10, -4 }, { -49633, 10, -4 }, { 70607, 10, -4 }, { 42872, 10, -4 }, { 63675, 10, -4 } }, y { { 21526, 10, -4 }, { 10891, 10, -4 }, { 1774, 10, -4 }, { 11935, 10, -4 }, { 1976, 10, -4 }, { -9185, 10, -4 }, { 9129, 10, -4 }, { -4387, 10, -4 }, { 13278, 10, -4 }, { -4248, 10, -4 }, { 11829, 10, -4 }, { 5785, 10, -4 }, { -11517, 10, -4 }, { 7571, 10, -4 }, { -4779, 10, -4 }, { -25008, 10, -4 }, { -3317, 10, -4 }, { 31448, 10, -4 }, { 20541, 10, -4 }, { -11531, 10, -4 }, { -31762, 10, -4 }, { -641, 10, -4 }, { -25023, 10, -4 }, { -1657, 10, -3 }, { 22164, 10, -4 }, { 41418, 10, -4 }, { -1146, 10, -3 }, { -27199, 10, -4 }, { -24638, 10, -4 }, { -13345, 10, -4 }, { -17427, 10, -4 }, { 2463, 10, -4 }, { 18013, 10, -4 }, { 2595, 10, -4 }, { -13127, 10, -4 }, { 17606, 10, -4 }, { 21205, 10, -4 }, { -11303, 10, -4 }, { 3199, 10, -4 }, { -1635, 10, -4 }, { 14936, 10, -4 }, { 5622, 10, -4 }, { -30479, 10, -4 }, { 29198, 10, -4 }, { 2666, 10, -3 }, { 36593, 10, -4 }, { -6305, 10, -4 }, { -42277, 10, -4 }, { -30287, 10, -4 }, { -19053, 10, -4 }, { 32069, 10, -4 }, { 46165, 10, -4 }, { 36391, 10, -4 }, { 49179, 10, -4 }, { -9721, 10, -4 }, { -37428, 10, -4 }, { -32871, 10, -4 } }, z { { -4015, 10, -4 }, { 16313, 10, -4 }, { 6229, 10, -4 }, { -7237, 10, -4 }, { -374, 10, -3 }, { 5214, 10, -4 }, { -10928, 10, -4 }, { 14167, 10, -4 }, { -1404, 10, -4 }, { -14102, 10, -4 }, { 4291, 10, -4 }, { 14853, 10, -4 }, { -7716, 10, -4 }, { 7078, 10, -4 }, { -5094, 10, -4 }, { -4404, 10, -4 }, { 2624, 10, -4 }, { 2211, 10, -4 }, { 4372, 10, -4 }, { 838, 10, -4 }, { 1529, 10, -4 }, { -4597, 10, -4 }, { 415, 10, -3 }, { 5202, 10, -4 }, { -2762, 10, -4 }, { -8261, 10, -4 }, { -9018, 10, -4 }, { 661, 10, -4 }, { -6457, 10, -4 }, { 11914, 10, -4 }, { -961, 10, -4 }, { -18543, 10, -4 }, { -16319, 10, -4 }, { 21768, 10, -4 }, { 19516, 10, -4 }, { -7587, 10, -4 }, { 5293, 10, -4 }, { -20439, 10, -4 }, { -2115, 10, -3 }, { 22737, 10, -4 }, { 20429, 10, -4 }, { -7882, 10, -4 }, { -6527, 10, -4 }, { 7659, 10, -4 }, { 676, 10, -3 }, { 998, 10, -3 }, { 2809, 10, -4 }, { 4068, 10, -4 }, { 8744, 10, -4 }, { 10703, 10, -4 }, { -5176, 10, -4 }, { -13012, 10, -4 }, { -16198, 10, -4 }, { -3832, 10, -4 }, { -14616, 10, -4 }, { 2664, 10, -4 }, { -10039, 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 "0395F7F500000001" }, { 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 { 808082, 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 { 35554, 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 { "10595046 47 18408323311115173700", "11056379 131 18408319982758222705", "117089 54 17700711566733250638", "11796584 16 18270681936098439342", "11991303 11 18265041441622165045", "12107183 9 17979918207382612544", "12616971 3 14261348076595121784", "12788726 201 18262225708159523425", "13073987 5 18272932726452398224", "13533116 47 18271245023079116922", "13583140 156 17703491268896469880", "1361 2 18261675990910799662", "13782708 43 17988641908509734127", "13911987 19 14707211011147077859", "14118638 360 18272932747927357976", "14251764 30 18200029693830215507", "14341114 176 18341895233464215391", "14347332 77 18413385453743008579", "14840074 17 18059858432198134591", "15082195 135 17750811015973173036", "15183329 4 18411138034838423202", "15250474 111 18262225626023005282", "15537594 2 17916864750435787398", "15799311 1 18341348733262346746", "17492 89 18412542124161470846", "17844677 252 18410859858412335652", "18335252 98 18265337389752400651", "18608769 82 18268708497109748082", "21033648 29 13470415435179211138", "221357 26 18411980286630849232", "22950370 63 18270679882639867499", "23522609 53 17771937014497852609", "23559900 14 18341323508882156569", "23569914 152 17618187669469190375", "3004659 81 18410854357224030114", "34797466 226 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Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1247312, 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 { 3117, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 168, 126, 32, 69, 107, 101, 64, 172, 28, 113, 181, 170, 84, 67, 39, 43, 159, 22, 62, 61, 4, 100, 123, 139, 145, 183, 148, 190, 111, 104, 19, 191, 103, 164, 129, 125, 75, 17, 48, 93, 109, 44, 124, 175, 79, 179, 50, 178, 193, 184, 95, 146, 31, 52, 134, 157, 68, 131, 118, 59, 158, 26, 138, 106, 156, 105, 78, 188, 189, 173, 47, 34, 71, 120, 182, 41, 186, 90, 11, 167, 86, 94, 46, 187, 33, 9, 140, 155, 166, 37, 194, 36, 87, 176, 53, 136, 20, 108, 96, 51, 142, 49, 171, 163, 2, 151, 66, 14, 77, 130, 98, 114, 97, 161, 27, 63, 147, 58, 56, 180, 133, 92, 149, 127, 185, 21, 72, 45, 110, 65, 162, 54, 154, 81, 7, 116, 144, 117, 76, 99, 42, 153, 119, 3, 177, 6, 73, 121, 38, 195, 55, 192, 89, 150, 141, 169, 135, 102, 132, 122, 152, 165, 174, 112, 16, 82, 128, 24, 18, 70, 29, 137, 60, 13, 91, 40, 10, 15, 25, 83, 74, 88, 115, 160, 143, 12, 23, 57, 85, 80, 35, 30, 8, 5 } } } } }, 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 -0.43", "10 0.14", "11 0.66", "12 0.41", "13 -0.14", "14 -0.14", "15 -0.15", "16 -0.15", "18 0.28", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.31", "23 -0.15", "24 -0.15", "25 0.16", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "4 -0.62", "42 0.15", "43 0.15", "44 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.06", "50 0.15", "51 0.15", "55 0.15", "56 0.15", "57 0.15", "8 0.27", "9 0.27" } }, { 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 { 82, 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 { "7", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "6 13 15 16 20 21 23 rings", "6 17 22 24 27 28 29 rings", "6 3 5 6 7 8 9 rings", "6 4 14 17 19 22 25 rings" } } }, count { heavy-atom 29, 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 } } }