PC-Compounds ::= { { id { id cid 56395463 }, 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, 65, 66, 67, 68 }, element { o, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 23, 28, 8, 9, 12, 10, 11, 13, 15, 23, 51, 25, 26, 27, 28, 61, 10, 36, 37, 11, 38, 39, 40, 41, 42, 43, 14, 44, 45, 15, 16, 17, 46, 47, 18, 19, 48, 21, 22, 20, 49, 20, 50, 52, 25, 53, 26, 54, 24, 27, 55, 56, 57, 58, 59, 60, 29, 30, 62, 63, 31, 32, 33, 64, 34, 65, 35, 66, 35, 67, 68 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 43866, 10, -4 }, { 20521, 10, -4 }, { -26358, 10, -4 }, { 932, 10, -4 }, { 22373, 10, -4 }, { -8, 10, 0 }, { 38225, 10, -4 }, { -21243, 10, -4 }, { -15778, 10, -4 }, { -9407, 10, -4 }, { -377, 10, -3 }, { -3799, 10, -3 }, { 14062, 10, -4 }, { -46022, 10, -4 }, { 24603, 10, -4 }, { 16529, 10, -4 }, { -57929, 10, -4 }, { 37614, 10, -4 }, { 29541, 10, -4 }, { 40084, 10, -4 }, { -70164, 10, -4 }, { -56716, 10, -4 }, { 31785, 10, -4 }, { 25082, 10, -4 }, { -80796, 10, -4 }, { -67948, 10, -4 }, { 34064, 10, -4 }, { 31007, 10, -4 }, { 3769, 10, -3 }, { 29038, 10, -4 }, { 2955, 10, -3 }, { 20512, 10, -4 }, { 21535, 10, -4 }, { 12497, 10, -4 }, { 1301, 10, -3 }, { -29085, 10, -4 }, { -1817, 10, -3 }, { -12474, 10, -4 }, { -19265, 10, -4 }, { -12819, 10, -4 }, { -5328, 10, -4 }, { 4196, 10, -4 }, { -6496, 10, -4 }, { -44652, 10, -4 }, { -35061, 10, -4 }, { -39957, 10, -4 }, { -49445, 10, -4 }, { 8452, 10, -4 }, { 46333, 10, -4 }, { 31467, 10, -4 }, { 12643, 10, -4 }, { 50211, 10, -4 }, { -71455, 10, -4 }, { -47317, 10, -4 }, { 22023, 10, -4 }, { 15988, 10, -4 }, { -9055, 10, -3 }, { -67526, 10, -4 }, { 43154, 10, -4 }, { 28793, 10, -4 }, { 46766, 10, -4 }, { 47262, 10, -4 }, { 40268, 10, -4 }, { 3613, 10, -3 }, { 20009, 10, -4 }, { 21922, 10, -4 }, { 5853, 10, -4 }, { 6765, 10, -4 } }, y { { -11952, 10, -4 }, { 34547, 10, -4 }, { -18477, 10, -4 }, { -26756, 10, -4 }, { -16114, 10, -4 }, { 15614, 10, -4 }, { 1952, 10, -3 }, { -28989, 10, -4 }, { -8675, 10, -4 }, { -36304, 10, -4 }, { -15313, 10, -4 }, { -11929, 10, -4 }, { -31171, 10, -4 }, { -4327, 10, -4 }, { -25928, 10, -4 }, { -40959, 10, -4 }, { 2658, 10, -4 }, { -30475, 10, -4 }, { -45506, 10, -4 }, { -40264, 10, -4 }, { -3889, 10, -4 }, { 15674, 10, -4 }, { -9853, 10, -4 }, { 308, 10, -4 }, { 2966, 10, -4 }, { 21653, 10, -4 }, { 12018, 10, -4 }, { 30319, 10, -4 }, { 36408, 10, -4 }, { 36125, 10, -4 }, { 25182, 10, -4 }, { 46808, 10, -4 }, { 24923, 10, -4 }, { 4655, 10, -3 }, { 35607, 10, -4 }, { -36384, 10, -4 }, { -24742, 10, -4 }, { -3829, 10, -4 }, { -761, 10, -4 }, { -42058, 10, -4 }, { -43412, 10, -4 }, { -7848, 10, -4 }, { -1871, 10, -3 }, { -19501, 10, -4 }, { -5327, 10, -4 }, { 3209, 10, -4 }, { -11221, 10, -4 }, { -45117, 10, -4 }, { -26964, 10, -4 }, { -53116, 10, -4 }, { -13335, 10, -4 }, { -4381, 10, -3 }, { -14044, 10, -4 }, { 21065, 10, -4 }, { -5033, 10, -4 }, { 415, 10, -3 }, { -1697, 10, -4 }, { 31791, 10, -4 }, { 8483, 10, -4 }, { 18667, 10, -4 }, { 16598, 10, -4 }, { 31517, 10, -4 }, { 46771, 10, -4 }, { 16785, 10, -4 }, { 55382, 10, -4 }, { 16395, 10, -4 }, { 54865, 10, -4 }, { 35403, 10, -4 } }, z { { 19463, 10, -4 }, { 20361, 10, -4 }, { -2726, 10, -4 }, { -4342, 10, -4 }, { 10849, 10, -4 }, { 10002, 10, -4 }, { 20537, 10, -4 }, { 615, 10, -3 }, { -5473, 10, -4 }, { -233, 10, -4 }, { -12251, 10, -4 }, { 3249, 10, -4 }, { -6329, 10, -4 }, { -731, 10, -3 }, { 1149, 10, -4 }, { -15954, 10, -4 }, { -1241, 10, -4 }, { -996, 10, -4 }, { -18102, 10, -4 }, { -10622, 10, -4 }, { -364, 10, -4 }, { 3497, 10, -4 }, { 1916, 10, -3 }, { 28341, 10, -4 }, { 529, 10, -3 }, { 898, 10, -3 }, { 32078, 10, -4 }, { 15561, 10, -4 }, { 3384, 10, -4 }, { -8938, 10, -4 }, { -17573, 10, -4 }, { -11716, 10, -4 }, { -28987, 10, -4 }, { -23129, 10, -4 }, { -31765, 10, -4 }, { 818, 10, -3 }, { 15804, 10, -4 }, { 3818, 10, -4 }, { -12179, 10, -4 }, { -8932, 10, -4 }, { 706, 10, -3 }, { -13348, 10, -4 }, { -22325, 10, -4 }, { 761, 10, -3 }, { 11526, 10, -4 }, { -12456, 10, -4 }, { -15144, 10, -4 }, { -21924, 10, -4 }, { 4323, 10, -4 }, { -25607, 10, -4 }, { 1193, 10, -3 }, { -1231, 10, -3 }, { -3946, 10, -4 }, { 2987, 10, -4 }, { 3741, 10, -3 }, { 23561, 10, -4 }, { 621, 10, -3 }, { 12823, 10, -4 }, { 3706, 10, -3 }, { 39005, 10, -4 }, { 15885, 10, -4 }, { 1203, 10, -4 }, { 5924, 10, -4 }, { -15494, 10, -4 }, { -5058, 10, -4 }, { -35701, 10, -4 }, { -2529, 10, -3 }, { -40648, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035C86C700000001" }, { 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 { 1000679, 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 { 55824, 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 { "12741549 16 18194122911402889670", "13512321 179 18411147921816299984", "14849402 71 18335718113258192919", "15297060 5 18128259093575036512", "15419008 47 18052538768269293087", "15419009 47 17689722278978869956", "16067690 210 16393531243164105044", "16988056 13 18271526386392238406", "20609170 84 17171800251340145125", "21792965 2 17751653272098184675", "21796203 349 16518183735795025248", "21987440 362 17984413307755423216", "245318 6 18337110189315522913", "394071 54 18333444344470464721", "42767 46 18335708294789627661", "444735 86 9799697021221507257", "46939830 39 18268165179615146158", "50150288 127 14283347380290090740", "6609424 69 17896301571876677517", "86090 222 17109556832939223020" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68364, 10, -2 }, { 1524, 10, -2 }, { 795, 10, -2 }, { 287, 10, -2 }, { 4751, 10, -2 }, { 168, 10, -2 }, { -54, 10, -2 }, { 582, 10, -2 }, { -584, 10, -2 }, { -1206, 10, -2 }, { 512, 10, -2 }, { -493, 10, -2 }, { 267, 10, -2 }, { -16, 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 { 1445488, 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 { 3784, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 122, 144, 88, 234, 196, 226, 176, 227, 180, 246, 222, 67, 145, 98, 107, 116, 134, 194, 221, 85, 139, 118, 198, 32, 170, 124, 250, 178, 125, 156, 237, 165, 207, 202, 45, 242, 97, 159, 131, 175, 15, 219, 2, 109, 7, 14, 143, 142, 92, 96, 193, 230, 64, 220, 91, 51, 74, 119, 137, 73, 169, 190, 173, 26, 243, 115, 168, 232, 108, 114, 83, 239, 181, 235, 59, 48, 80, 126, 229, 212, 167, 149, 10, 253, 129, 30, 16, 252, 195, 89, 99, 214, 249, 251, 65, 78, 189, 210, 57, 188, 171, 76, 138, 247, 184, 154, 123, 43, 135, 248, 39, 236, 233, 164, 77, 69, 201, 79, 238, 20, 70, 148, 34, 163, 63, 86, 204, 121, 211, 132, 68, 93, 172, 183, 71, 225, 147, 24, 215, 113, 213, 158, 6, 155, 90, 245, 82, 228, 22, 150, 75, 185, 141, 197, 152, 112, 38, 162, 3, 84, 46, 241, 136, 205, 182, 42, 179, 100, 62, 209, 72, 128, 53, 120, 160, 216, 186, 187, 47, 37, 40, 153, 8, 12, 231, 200, 106, 66, 240, 133, 191, 87, 174, 208, 105, 192, 56, 95, 104, 49, 103, 21, 224, 111, 29, 161, 140, 52, 60, 166, 50, 146, 223, 94, 244, 101, 151, 117, 203, 58, 130, 23, 55, 25, 217, 61, 199, 33, 9, 127, 41, 13, 11, 206, 35, 19, 218, 31, 44, 18, 81, 5, 17, 27, 177, 110, 28, 36, 157, 4, 54, 102 } } } } }, 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 { "50", "1 -0.57", "10 0.37", "11 0.37", "12 0.27", "13 0.1", "14 0.14", "15 0.12", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.57", "24 0.06", "25 0.16", "26 0.16", "27 0.3", "28 0.57", "29 0.2", "3 -0.81", "30 -0.14", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.84", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "57 0.15", "58 0.15", "6 -0.62", "61 0.37", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.73", "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 { 132, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 13 15 16 18 19 20 rings", "6 3 4 8 9 10 11 rings", "6 30 31 32 33 34 35 rings", "6 6 17 21 22 25 26 rings" } } }, count { heavy-atom 35, 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 6 } } }