PC-Compounds ::= { { id { id cid 71505434 }, 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 }, element { 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 8, 34, 13, 18, 11, 13, 21, 23, 7, 8, 24, 25, 9, 26, 27, 11, 13, 10, 28, 29, 12, 30, 31, 14, 15, 32, 33, 16, 17, 35, 36, 37, 19, 38, 20, 39, 22, 40, 41, 21, 42, 21, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, double, double, 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, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 11, below 13, 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 }, conformers { { x { { -12446, 10, -4 }, { 9207, 10, -4 }, { -1006, 10, -4 }, { 8521, 10, -4 }, { 40453, 10, -4 }, { -1462, 10, -3 }, { -26308, 10, -4 }, { -4779, 10, -4 }, { -35913, 10, -4 }, { -48003, 10, -4 }, { 1899, 10, -4 }, { -57602, 10, -4 }, { 5123, 10, -4 }, { 12104, 10, -4 }, { -698, 10, -2 }, { 8116, 10, -4 }, { 25619, 10, -4 }, { 18142, 10, -4 }, { 1764, 10, -3 }, { 35145, 10, -4 }, { 31155, 10, -4 }, { 21674, 10, -4 }, { 35681, 10, -4 }, { -18829, 10, -4 }, { -9305, 10, -4 }, { -22491, 10, -4 }, { -31991, 10, -4 }, { -39453, 10, -4 }, { -30439, 10, -4 }, { -44499, 10, -4 }, { -53457, 10, -4 }, { -52234, 10, -4 }, { -60979, 10, -4 }, { -6453, 10, -4 }, { -75631, 10, -4 }, { -7627, 10, -3 }, { -66831, 10, -4 }, { -2374, 10, -4 }, { 28832, 10, -4 }, { 1328, 10, -3 }, { 27238, 10, -4 }, { 13853, 10, -4 }, { 45657, 10, -4 }, { 26377, 10, -4 }, { 12655, 10, -4 }, { 28515, 10, -4 }, { 2918, 10, -3 }, { 30884, 10, -4 }, { 4441, 10, -3 } }, y { { 24765, 10, -4 }, { 21587, 10, -4 }, { 4894, 10, -4 }, { 36576, 10, -4 }, { -30111, 10, -4 }, { 10095, 10, -4 }, { 2502, 10, -4 }, { 16251, 10, -4 }, { -372, 10, -3 }, { -10553, 10, -4 }, { 5742, 10, -4 }, { -16753, 10, -4 }, { 25996, 10, -4 }, { -3754, 10, -4 }, { -23292, 10, -4 }, { -1606, 10, -3 }, { -306, 10, -4 }, { 3026, 10, -3 }, { -24917, 10, -4 }, { -9163, 10, -4 }, { -21468, 10, -4 }, { 23944, 10, -4 }, { -42517, 10, -4 }, { 1811, 10, -3 }, { 3327, 10, -4 }, { -544, 10, -3 }, { 9362, 10, -4 }, { 4101, 10, -4 }, { -11017, 10, -4 }, { -18365, 10, -4 }, { -3222, 10, -4 }, { -24247, 10, -4 }, { -8998, 10, -4 }, { 2851, 10, -3 }, { -15989, 10, -4 }, { -27539, 10, -4 }, { -31358, 10, -4 }, { -1888, 10, -3 }, { 9256, 10, -4 }, { 39936, 10, -4 }, { 31727, 10, -4 }, { -34303, 10, -4 }, { -642, 10, -3 }, { 14171, 10, -4 }, { 22239, 10, -4 }, { 30321, 10, -4 }, { -41014, 10, -4 }, { -48552, 10, -4 }, { -48139, 10, -4 } }, z { { 15233, 10, -4 }, { -11941, 10, -4 }, { 27597, 10, -4 }, { 5487, 10, -4 }, { -4717, 10, -4 }, { -356, 10, -3 }, { 2932, 10, -4 }, { 6614, 10, -4 }, { -7279, 10, -4 }, { -826, 10, -4 }, { 15654, 10, -4 }, { -11017, 10, -4 }, { 313, 10, -4 }, { 10271, 10, -4 }, { -4711, 10, -4 }, { 5054, 10, -4 }, { 10454, 10, -4 }, { -18995, 10, -4 }, { 16, 10, -4 }, { 5417, 10, -4 }, { 198, 10, -4 }, { -32292, 10, -4 }, { -9901, 10, -4 }, { -9778, 10, -4 }, { -10358, 10, -4 }, { 9441, 10, -4 }, { 933, 10, -3 }, { -14109, 10, -4 }, { -13371, 10, -4 }, { 6032, 10, -4 }, { 5245, 10, -4 }, { -16955, 10, -4 }, { -17997, 10, -4 }, { 2192, 10, -3 }, { 987, 10, -4 }, { -12449, 10, -4 }, { 2066, 10, -4 }, { 4888, 10, -4 }, { 145, 10, -2 }, { -20667, 10, -4 }, { -13065, 10, -4 }, { -3881, 10, -4 }, { 5583, 10, -4 }, { -3078, 10, -3 }, { -38263, 10, -4 }, { -3796, 10, -3 }, { -18588, 10, -4 }, { -2121, 10, -4 }, { -13378, 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 "0443161A00000001" }, { 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 { 497648, 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 { 4062, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11045515 52 18043253431221804868", "11488393 25 18043828682098894083", "12617007 42 18187072971176682379", "12623949 98 17704076157443015726", "13149001 5 17241347831227478033", "13533116 47 18198898305625023211", "13836976 161 18044087076068970685", "13955234 65 18127122207531688537", "14863182 85 18197485427769551312", "17492 54 17895203250423924556", "17909252 39 18338234972472898337", "1813 80 18335134254939854387", "20388580 30 18408884044765152551", "20645477 70 18116981373281762347", "20775530 9 18271512101368416247", "21304303 94 18126018284540197479", "21344244 246 18261964050029943686", "21475661 188 8718538445699760915", "238 59 17750812114572580076", "239999 70 17677880409502362907", "26353 1 17896039840980521364", "46194498 28 17967805098649539871", "6669772 16 17910675698283361412" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44398, 10, -2 }, { 968, 10, -2 }, { 483, 10, -2 }, { 204, 10, -2 }, { 2285, 10, -2 }, { 6, 10, -1 }, { -67, 10, -2 }, { 1212, 10, -2 }, { -415, 10, -2 }, { -547, 10, -2 }, { -226, 10, -2 }, { -132, 10, -2 }, { -178, 10, -2 }, { -133, 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 { 890792, 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 { 2613, 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 { 1, 46, 9, 121, 126, 51, 254, 60, 122, 190, 103, 36, 207, 179, 196, 173, 146, 163, 134, 23, 184, 73, 228, 201, 7, 74, 53, 49, 238, 204, 5, 208, 239, 8, 226, 155, 56, 243, 250, 61, 193, 62, 79, 137, 174, 161, 138, 82, 67, 19, 205, 102, 131, 176, 130, 76, 147, 192, 231, 115, 217, 169, 37, 198, 65, 166, 41, 171, 148, 248, 69, 64, 4, 244, 77, 22, 213, 70, 216, 11, 66, 113, 63, 25, 92, 236, 237, 214, 107, 218, 199, 44, 212, 59, 202, 94, 233, 106, 15, 54, 145, 50, 136, 157, 209, 117, 178, 75, 58, 154, 197, 100, 241, 99, 168, 6, 84, 141, 227, 90, 224, 185, 232, 133, 14, 252, 175, 246, 195, 98, 32, 39, 221, 194, 18, 255, 96, 220, 20, 105, 13, 78, 222, 152, 215, 81, 183, 40, 235, 43, 182, 150, 86, 108, 12, 42, 45, 251, 104, 129, 2, 165, 203, 80, 151, 88, 187, 3, 191, 245, 186, 180, 230, 170, 128, 17, 225, 118, 35, 240, 47, 149, 229, 249, 172, 10, 140, 188, 142, 111, 158, 29, 30, 89, 223, 52, 189, 247, 93, 87, 167, 83, 109, 114, 200, 97, 242, 144, 125, 95, 72, 57, 160, 162, 135, 110, 139, 24, 120, 153, 127, 119, 177, 91, 210, 219, 234, 143, 123, 71, 124, 21, 16, 132, 28, 31, 27, 68, 33, 253, 26, 181, 85, 206, 116, 38, 112, 211, 159, 48, 156, 101, 55, 164, 34 } } } } }, 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 { "21", "1 -0.68", "11 0.42", "13 0.66", "14 0.09", "16 -0.15", "17 -0.15", "18 0.28", "19 -0.15", "2 -0.43", "20 -0.15", "21 0.08", "23 0.28", "3 -0.57", "34 0.4", "38 0.15", "39 0.15", "4 -0.57", "42 0.15", "43 0.15", "5 -0.36", "8 0.4" } }, { 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 { 11, 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 { "8", "1 1 acceptor", "1 1 donor", "1 15 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 6 7 9 10 12 hydrophobe", "6 14 16 17 19 20 21 rings" } } }, count { heavy-atom 23, 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 1 } } }