PC-Compounds ::= { { id { id cid 70676309 }, 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 }, element { o, o, o, o, n, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 29 }, aid2 { 13, 14, 11, 15, 12, 15, 27, 59, 14, 21, 22, 16, 19, 20, 22, 24, 21, 29, 28, 29, 28, 57, 58, 12, 13, 30, 14, 31, 16, 32, 33, 17, 18, 34, 35, 36, 37, 38, 39, 40, 41, 25, 26, 42, 23, 43, 44, 24, 45, 27, 46, 47, 28, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 14, bottom 11, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 16, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 5, bottom 12, below 33, parity clockwise, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -2599, 10, -4 }, { 19671, 10, -4 }, { 4927, 10, -4 }, { 18426, 10, -4 }, { -24029, 10, -4 }, { 28042, 10, -4 }, { -46028, 10, -4 }, { -18767, 10, -4 }, { -38768, 10, -4 }, { -60438, 10, -4 }, { 8222, 10, -4 }, { -2461, 10, -4 }, { 10266, 10, -4 }, { -1035, 10, -3 }, { 17282, 10, -4 }, { 1534, 10, -3 }, { 16356, 10, -4 }, { 28613, 10, -4 }, { 39024, 10, -4 }, { 30545, 10, -4 }, { -2713, 10, -3 }, { -35702, 10, -4 }, { 22997, 10, -4 }, { -40813, 10, -4 }, { 43174, 10, -4 }, { 50762, 10, -4 }, { 25582, 10, -4 }, { -4662, 10, -3 }, { -25525, 10, -4 }, { 5093, 10, -4 }, { -8518, 10, -4 }, { 16855, 10, -4 }, { -12112, 10, -4 }, { 1573, 10, -3 }, { 7642, 10, -4 }, { 8331, 10, -4 }, { 14134, 10, -4 }, { 25646, 10, -4 }, { 29196, 10, -4 }, { 38297, 10, -4 }, { 2706, 10, -3 }, { 36163, 10, -4 }, { 27718, 10, -4 }, { 41102, 10, -4 }, { -36053, 10, -4 }, { 25987, 10, -4 }, { 12179, 10, -4 }, { 50177, 10, -4 }, { 34841, 10, -4 }, { 48542, 10, -4 }, { 58679, 10, -4 }, { 47682, 10, -4 }, { 55262, 10, -4 }, { 36234, 10, -4 }, { 22166, 10, -4 }, { -19536, 10, -4 }, { -6632, 10, -3 }, { -64422, 10, -4 }, { 2025, 10, -3 } }, y { { 8855, 10, -4 }, { 16482, 10, -4 }, { 33189, 10, -4 }, { -47764, 10, -4 }, { 12381, 10, -4 }, { -9073, 10, -4 }, { 11654, 10, -4 }, { -1128, 10, -3 }, { -24524, 10, -4 }, { -1466, 10, -3 }, { 10429, 10, -4 }, { 20985, 10, -4 }, { 725, 10, -3 }, { 18173, 10, -4 }, { 30627, 10, -4 }, { -6854, 10, -4 }, { 35881, 10, -4 }, { 3744, 10, -3 }, { -2878, 10, -4 }, { -23398, 10, -4 }, { -793, 10, -4 }, { 19459, 10, -4 }, { -28658, 10, -4 }, { -103, 10, -3 }, { -11777, 10, -4 }, { -364, 10, -4 }, { -43504, 10, -4 }, { -13484, 10, -4 }, { -22762, 10, -4 }, { 1646, 10, -4 }, { 215, 10, -2 }, { 14578, 10, -4 }, { 27147, 10, -4 }, { -8865, 10, -4 }, { -13741, 10, -4 }, { 30834, 10, -4 }, { 46602, 10, -4 }, { 34046, 10, -4 }, { 33721, 10, -4 }, { 3543, 10, -3 }, { 48264, 10, -4 }, { 692, 10, -3 }, { -2922, 10, -3 }, { -25516, 10, -4 }, { 30218, 10, -4 }, { -23131, 10, -4 }, { -27143, 10, -4 }, { -6201, 10, -4 }, { -14598, 10, -4 }, { -20847, 10, -4 }, { 5111, 10, -4 }, { 5775, 10, -4 }, { -9546, 10, -4 }, { -4543, 10, -3 }, { -49369, 10, -4 }, { -31807, 10, -4 }, { -6437, 10, -4 }, { -2382, 10, -3 }, { -57247, 10, -4 } }, z { { -15586, 10, -4 }, { 11127, 10, -4 }, { 3821, 10, -4 }, { 22533, 10, -4 }, { -5007, 10, -4 }, { -5068, 10, -4 }, { -1473, 10, -4 }, { -3424, 10, -4 }, { 1071, 10, -4 }, { 3465, 10, -4 }, { 5286, 10, -4 }, { 4974, 10, -4 }, { -9444, 10, -4 }, { -7748, 10, -4 }, { 10649, 10, -4 }, { -11841, 10, -4 }, { 24953, 10, -4 }, { 3101, 10, -4 }, { -12518, 10, -4 }, { -3335, 10, -4 }, { -3177, 10, -4 }, { -3891, 10, -4 }, { 8831, 10, -4 }, { -1001, 10, -4 }, { -242, 10, -2 }, { -3105, 10, -4 }, { 1102, 10, -3 }, { 118, 10, -3 }, { -1191, 10, -4 }, { 11033, 10, -4 }, { 1408, 10, -3 }, { -14209, 10, -4 }, { -13788, 10, -4 }, { -22617, 10, -4 }, { -8183, 10, -4 }, { 3045, 10, -3 }, { 25103, 10, -4 }, { 30455, 10, -4 }, { -7186, 10, -4 }, { 7801, 10, -4 }, { 2517, 10, -4 }, { -16478, 10, -4 }, { -12209, 10, -4 }, { -1296, 10, -4 }, { -4917, 10, -4 }, { 17837, 10, -4 }, { 7917, 10, -4 }, { -30554, 10, -4 }, { -30704, 10, -4 }, { -21229, 10, -4 }, { -8348, 10, -4 }, { 5435, 10, -4 }, { 789, 10, -4 }, { 12649, 10, -4 }, { 2432, 10, -4 }, { -1205, 10, -4 }, { 3549, 10, -4 }, { 5021, 10, -4 }, { 23676, 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 "04366F5500000002" }, { 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 { 696963, 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 { 87422, 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 { "114674 6 18265894842200391579", "11578080 2 17968639549991014268", "12160290 23 17052167815290538084", "12422481 6 17843936322188396504", "12553582 1 18128256683765612372", "12633257 1 17988100906530135793", "12788726 201 17910963435147549524", "133893 2 17626904803759711564", "13533116 47 18058733645283426161", "13583140 156 18341320150502652549", "13631057 29 18336836282139928814", "14022347 108 17986118409375757132", "14787075 74 18339932622979316140", "14790565 3 17260469696046101093", "14863182 85 17973444592203398165", "14932702 115 17614602488747777108", "14955137 171 17703802439646246132", "15927050 60 17553762155550050876", "17804303 29 18412553102409096741", "17980427 23 10519693437221006682", "18785283 64 18198619037554919680", "19319366 153 18260834821308136550", "20028762 73 16617298313061932783", "20642791 105 17111273123376714520", "21033648 144 11311475953970583123", "21033648 29 16199580260978110995", "21703447 108 18199172057743503237", "22182313 1 18189599683890384493", "23559900 14 18338514244121090141", "238918 7 17549824833995448258", "314173 41 18342463612372408604", "350125 39 18410865348087330781", "392239 28 18341608188606051282", "463206 1 18334860463575935730", "56638632 33 17899120634028247650", "6433294 58 18336263453287108986", "6823239 73 18341891922023416000", "81228 2 17269210357945586732", "9709674 26 18268708501631120421" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54344, 10, -2 }, { 96, 10, -1 }, { 542, 10, -2 }, { 163, 10, -2 }, { 855, 10, -2 }, { 145, 10, -2 }, { 32, 10, -2 }, { 506, 10, -2 }, { -179, 10, -2 }, { -448, 10, -2 }, { 421, 10, -2 }, { -208, 10, -2 }, { 25, 10, -2 }, { 61, 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 { 1154692, 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 { 3033, 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 { 2, 35, 75, 64, 11, 36, 71, 38, 85, 76, 56, 61, 84, 12, 41, 34, 46, 118, 83, 98, 48, 43, 4, 44, 50, 95, 17, 74, 16, 82, 51, 67, 39, 42, 115, 21, 114, 106, 37, 3, 97, 53, 101, 104, 66, 10, 80, 90, 107, 5, 20, 110, 91, 49, 30, 112, 99, 116, 57, 68, 78, 7, 81, 105, 70, 65, 1, 108, 79, 87, 69, 100, 13, 96, 33, 47, 93, 89, 54, 86, 62, 72, 15, 19, 31, 92, 94, 40, 28, 59, 58, 73, 52, 109, 113, 111, 25, 24, 102, 88, 23, 32, 103, 29, 26, 9, 55, 14, 63, 60, 8, 6, 18, 77, 27, 117, 45, 22 } } } } }, 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 -0.56", "10 -0.9", "11 0.28", "12 0.28", "13 0.28", "14 0.54", "15 0.56", "16 0.27", "19 0.27", "2 -0.56", "20 0.27", "21 0.11", "22 0.04", "24 0.23", "27 0.28", "28 0.41", "29 0.47", "3 -0.56", "4 -0.68", "45 0.15", "5 0.05", "56 0.15", "57 0.4", "58 0.4", "59 0.4", "6 -0.81", "7 -0.57", "8 -0.57", "9 -0.62" } }, { 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 { "17", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 6 cation", "3 15 17 18 hydrophobe", "3 19 25 26 hydrophobe", "3 5 7 22 cation", "3 5 8 21 cation", "3 8 9 29 cation", "5 1 11 12 13 14 rings", "5 2 3 11 12 15 rings", "5 5 7 21 22 24 rings", "6 8 9 21 24 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }