PC-Compounds ::= { { id { id cid 66859199 }, 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 { s, s, 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, 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, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 20, 25, 25, 26, 12, 13, 17, 24, 24, 10, 11, 14, 18, 19, 19, 24, 51, 25, 27, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 15, 16, 18, 38, 19, 39, 21, 22, 23, 20, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 27, 28, 29, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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 { { -7226, 10, -4 }, { 2711, 10, -4 }, { -65095, 10, -4 }, { 28243, 10, -4 }, { 26803, 10, -4 }, { -38839, 10, -4 }, { 216, 10, -4 }, { 7941, 10, -4 }, { 17984, 10, -4 }, { -41496, 10, -4 }, { -50257, 10, -4 }, { -54216, 10, -4 }, { -62516, 10, -4 }, { -25813, 10, -4 }, { -2333, 10, -3 }, { -15296, 10, -4 }, { 42378, 10, -4 }, { -10258, 10, -4 }, { -2584, 10, -4 }, { -7223, 10, -4 }, { 48512, 10, -4 }, { 44831, 10, -4 }, { 47941, 10, -4 }, { 21436, 10, -4 }, { 566, 10, -3 }, { 19247, 10, -4 }, { 25758, 10, -4 }, { 24411, 10, -4 }, { 40077, 10, -4 }, { -33256, 10, -4 }, { -42732, 10, -4 }, { -52384, 10, -4 }, { -48168, 10, -4 }, { -56875, 10, -4 }, { -52878, 10, -4 }, { -6123, 10, -3 }, { -71317, 10, -4 }, { -3123, 10, -3 }, { -17012, 10, -4 }, { -14588, 10, -4 }, { 255, 10, -3 }, { 44372, 10, -4 }, { 47081, 10, -4 }, { 59368, 10, -4 }, { 43534, 10, -4 }, { 38148, 10, -4 }, { 5515, 10, -3 }, { 45768, 10, -4 }, { 43201, 10, -4 }, { 58772, 10, -4 }, { 5426, 10, -4 }, { 35208, 10, -4 }, { 19716, 10, -4 }, { 22524, 10, -4 }, { 46196, 10, -4 }, { 4209, 10, -3 }, { 43266, 10, -4 } }, y { { 35252, 10, -4 }, { 33236, 10, -4 }, { -10762, 10, -4 }, { -27833, 10, -4 }, { -9224, 10, -4 }, { -7973, 10, -4 }, { 114, 10, -4 }, { -18636, 10, -4 }, { 29767, 10, -4 }, { -7928, 10, -4 }, { -4337, 10, -4 }, { -15804, 10, -4 }, { -12399, 10, -4 }, { -5277, 10, -4 }, { 5586, 10, -4 }, { -13448, 10, -4 }, { -2822, 10, -3 }, { 783, 10, -3 }, { -10353, 10, -4 }, { 19397, 10, -4 }, { -15244, 10, -4 }, { -29735, 10, -4 }, { -40243, 10, -4 }, { -17654, 10, -4 }, { 32487, 10, -4 }, { 2965, 10, -3 }, { 28141, 10, -4 }, { 28615, 10, -4 }, { 24994, 10, -4 }, { -12293, 10, -4 }, { 247, 10, -3 }, { 6356, 10, -4 }, { -6326, 10, -4 }, { -14816, 10, -4 }, { -26484, 10, -4 }, { -23059, 10, -4 }, { -89, 10, -2 }, { 12267, 10, -4 }, { -22061, 10, -4 }, { 19929, 10, -4 }, { 18056, 10, -4 }, { -12607, 10, -4 }, { -6609, 10, -4 }, { -16316, 10, -4 }, { -20556, 10, -4 }, { -37267, 10, -4 }, { -32942, 10, -4 }, { -39411, 10, -4 }, { -4952, 10, -3 }, { -4122, 10, -3 }, { -26395, 10, -4 }, { 30397, 10, -4 }, { 3594, 10, -3 }, { 18612, 10, -4 }, { 33873, 10, -4 }, { 21564, 10, -4 }, { 17081, 10, -4 } }, z { { 15497, 10, -4 }, { -13487, 10, -4 }, { -10801, 10, -4 }, { -3324, 10, -4 }, { 9891, 10, -4 }, { -1174, 10, -4 }, { 118, 10, -2 }, { -363, 10, -4 }, { 7079, 10, -4 }, { -15626, 10, -4 }, { 7287, 10, -4 }, { -18546, 10, -4 }, { 314, 10, -3 }, { 3153, 10, -4 }, { 1147, 10, -3 }, { -845, 10, -4 }, { -1033, 10, -4 }, { 15477, 10, -4 }, { 3715, 10, -4 }, { 24405, 10, -4 }, { -6274, 10, -4 }, { 13973, 10, -4 }, { -863, 10, -3 }, { 2809, 10, -4 }, { 3401, 10, -4 }, { -16284, 10, -4 }, { -4221, 10, -4 }, { -3008, 10, -3 }, { -241, 10, -3 }, { -21374, 10, -4 }, { -189, 10, -2 }, { 6073, 10, -4 }, { 17865, 10, -4 }, { -29118, 10, -4 }, { -16438, 10, -4 }, { 5379, 10, -4 }, { 8628, 10, -4 }, { 14739, 10, -4 }, { -7234, 10, -4 }, { 325, 10, -2 }, { 2918, 10, -3 }, { -16075, 10, -4 }, { 267, 10, -4 }, { -739, 10, -3 }, { 1976, 10, -3 }, { 18305, 10, -4 }, { 15847, 10, -4 }, { -1934, 10, -3 }, { -5222, 10, -4 }, { -736, 10, -3 }, { -6441, 10, -4 }, { -30423, 10, -4 }, { -36732, 10, -4 }, { -34115, 10, -4 }, { -4281, 10, -4 }, { 779, 10, -3 }, { -9265, 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 "03FC30BF00000001" }, { 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 { 765363, 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 { 5075, 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 { "10675989 125 18196098965066918848", "11045515 52 18263924341375038271", "11069576 57 18411984701947179924", "11513181 2 18057622970983050478", "12156800 1 17100271564932866640", "12166972 35 18335140869089543023", "133893 2 18043840690959425856", "14068700 675 18270678667074367506", "14114207 22 18263067968531847252", "14556957 393 17898596205942440470", "17686467 74 18338793413349398058", "17899979 19 18186523229012788948", "1813 80 18339355271262481939", "18365409 1 17696746667716099553", "19026451 147 18412829092475524574", "2132832 1 18340488872103305784", "21344244 246 18339076124221193318", "23559900 14 18339348752256572195", "25019877 29 17346590851604978118", "25147074 1 18059870458554378145", "3504750 166 17470158164396615138", "4046055 25 18269833121305906503", "44802255 64 16812672635078781356", "45266715 3 18055085504326140372", "46194498 28 18040709316366379733", "463206 1 18198907104857257380", "469060 322 18045791083021673474", "5081480 168 18041268890660298309", "513532 50 17059495295342121368", "6669772 16 17411888862133342849", "7471813 234 18341334409408809916", "9925002 15 18127989511141241609" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56697, 10, -2 }, { 1168, 10, -2 }, { 558, 10, -2 }, { 204, 10, -2 }, { 1257, 10, -2 }, { 217, 10, -2 }, { 55, 10, -2 }, { -1322, 10, -2 }, { 394, 10, -2 }, { -849, 10, -2 }, { 97, 10, -2 }, { 3, 10, -1 }, { 158, 10, -2 }, { -244, 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 { 115868, 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 { 3321, 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, 36, 142, 245, 75, 174, 253, 192, 181, 158, 175, 263, 284, 177, 168, 288, 247, 295, 151, 294, 81, 213, 248, 238, 231, 291, 53, 190, 233, 285, 44, 212, 65, 126, 194, 176, 85, 83, 261, 268, 84, 109, 256, 118, 258, 286, 221, 202, 250, 222, 107, 144, 67, 119, 278, 73, 298, 155, 30, 242, 61, 282, 100, 140, 96, 266, 153, 133, 127, 169, 180, 275, 170, 148, 92, 281, 205, 270, 8, 217, 91, 42, 244, 77, 171, 204, 296, 299, 226, 24, 178, 239, 219, 206, 271, 115, 31, 34, 10, 33, 43, 131, 149, 184, 87, 23, 163, 199, 249, 246, 138, 297, 218, 134, 56, 86, 224, 150, 230, 203, 283, 110, 124, 111, 45, 32, 207, 123, 154, 228, 122, 173, 120, 128, 112, 279, 26, 152, 196, 94, 80, 255, 147, 47, 62, 195, 183, 137, 108, 274, 97, 99, 114, 215, 90, 287, 78, 27, 292, 210, 276, 197, 243, 234, 12, 130, 101, 241, 277, 48, 93, 21, 189, 68, 200, 15, 19, 254, 186, 201, 82, 98, 22, 113, 52, 262, 209, 227, 72, 40, 145, 165, 125, 240, 161, 54, 95, 129, 236, 7, 117, 290, 121, 70, 211, 139, 237, 157, 89, 167, 64, 135, 69, 38, 160, 102, 229, 11, 252, 50, 257, 29, 9, 16, 18, 264, 76, 272, 37, 25, 166, 162, 74, 17, 293, 6, 159, 273, 104, 141, 193, 179, 51, 5, 71, 223, 132, 251, 260, 267, 60, 265, 14, 269, 164, 20, 146, 220, 66, 13, 106, 156, 49, 143, 136, 57, 232, 280, 103, 259, 225, 235, 4, 58, 216, 182, 198, 172, 88, 289, 214, 35, 2, 116, 187, 188, 28, 39, 46, 185, 105, 41, 3, 208, 191, 63, 55, 59, 79 } } } } }, 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 { "29", "1 -0.29", "10 0.37", "11 0.37", "12 0.28", "13 0.28", "14 0.1", "15 -0.15", "16 -0.15", "17 0.28", "18 0.17", "19 0.43", "2 -0.08", "20 0.37", "24 0.78", "25 0.43", "26 -0.14", "27 0.05", "28 0.18", "29 0.18", "3 -0.56", "38 0.15", "39 0.15", "4 -0.43", "5 -0.57", "51 0.37", "6 -0.84", "7 -0.62", "8 -0.55", "9 -0.57" } }, { 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 { 92, 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 { "10", "1 3 acceptor", "1 5 acceptor", "1 6 cation", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "4 17 21 22 23 hydrophobe", "5 2 9 25 26 27 rings", "6 3 6 10 11 12 13 rings", "6 7 14 15 16 18 19 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 3 } } }