PC-Compounds ::= { { id { id cid 60167906 }, 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 }, element { f, 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, c, c, c, 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, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 28, 28, 29 }, aid2 { 26, 16, 20, 43, 14, 20, 14, 27, 6, 23, 28, 7, 29, 9, 11, 12, 30, 10, 13, 14, 15, 31, 32, 33, 34, 35, 36, 17, 37, 19, 38, 18, 39, 40, 19, 41, 21, 22, 42, 26, 24, 44, 25, 45, 24, 25, 46, 47, 27, 48, 29, 49, 50 }, order { single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { -5453, 10, -4 }, { 2654, 10, -4 }, { -20106, 10, -4 }, { -3757, 10, -3 }, { 63976, 10, -4 }, { 7193, 10, -3 }, { 84487, 10, -4 }, { -44568, 10, -4 }, { -48541, 10, -4 }, { -42919, 10, -4 }, { -56351, 10, -4 }, { -38084, 10, -4 }, { -58104, 10, -4 }, { -32967, 10, -4 }, { -46857, 10, -4 }, { 7419, 10, -4 }, { -62044, 10, -4 }, { 22401, 10, -4 }, { -5642, 10, -3 }, { -11113, 10, -4 }, { 30374, 10, -4 }, { 28327, 10, -4 }, { 50197, 10, -4 }, { 44273, 10, -4 }, { 42224, 10, -4 }, { -14529, 10, -4 }, { -28041, 10, -4 }, { 71194, 10, -4 }, { 8421, 10, -3 }, { -37023, 10, -4 }, { -52925, 10, -4 }, { -60918, 10, -4 }, { -64161, 10, -4 }, { -29517, 10, -4 }, { -34474, 10, -4 }, { -45113, 10, -4 }, { -62639, 10, -4 }, { -42574, 10, -4 }, { 4534, 10, -4 }, { 2907, 10, -4 }, { -69489, 10, -4 }, { -59487, 10, -4 }, { 876, 10, -3 }, { 25863, 10, -4 }, { 22231, 10, -4 }, { 50119, 10, -4 }, { 46272, 10, -4 }, { -31686, 10, -4 }, { 67117, 10, -4 }, { 93249, 10, -4 } }, y { { 35499, 10, -4 }, { 10551, 10, -4 }, { 4602, 10, -4 }, { 20514, 10, -4 }, { -4712, 10, -4 }, { 1435, 10, -4 }, { -962, 10, -4 }, { -10003, 10, -4 }, { -10054, 10, -4 }, { -1145, 10, -4 }, { -6625, 10, -4 }, { -23272, 10, -4 }, { -19283, 10, -4 }, { 8541, 10, -4 }, { -1464, 10, -4 }, { -2173, 10, -4 }, { -19604, 10, -4 }, { -2844, 10, -4 }, { -10694, 10, -4 }, { 13856, 10, -4 }, { 3639, 10, -4 }, { -996, 10, -3 }, { -4111, 10, -4 }, { 3006, 10, -4 }, { -10594, 10, -4 }, { 26476, 10, -4 }, { 29277, 10, -4 }, { -11206, 10, -4 }, { -8691, 10, -4 }, { -2323, 10, -4 }, { -5772, 10, -4 }, { 2928, 10, -4 }, { -14299, 10, -4 }, { -2568, 10, -3 }, { -22592, 10, -4 }, { -31656, 10, -4 }, { -26331, 10, -4 }, { 541, 10, -3 }, { -4031, 10, -4 }, { -1021, 10, -3 }, { -26789, 10, -4 }, { -10944, 10, -4 }, { 16457, 10, -4 }, { 9211, 10, -4 }, { -1504, 10, -3 }, { 8197, 10, -4 }, { -1626, 10, -3 }, { 38939, 10, -4 }, { -1688, 10, -3 }, { -11987, 10, -4 } }, z { { 8973, 10, -4 }, { 338, 10, -4 }, { -3256, 10, -4 }, { 1495, 10, -4 }, { 53, 10, -4 }, { -8847, 10, -4 }, { -5231, 10, -4 }, { 168, 10, -2 }, { 2386, 10, -4 }, { -6755, 10, -4 }, { 26107, 10, -4 }, { 21127, 10, -4 }, { -185, 10, -3 }, { -2608, 10, -4 }, { -20132, 10, -4 }, { -4028, 10, -4 }, { -15227, 10, -4 }, { -2948, 10, -4 }, { -24368, 10, -4 }, { 691, 10, -4 }, { -12381, 10, -4 }, { 7482, 10, -4 }, { -951, 10, -4 }, { -11384, 10, -4 }, { 8482, 10, -4 }, { 5103, 10, -4 }, { 5295, 10, -4 }, { 9589, 10, -4 }, { 6044, 10, -4 }, { 18794, 10, -4 }, { 36478, 10, -4 }, { 23288, 10, -4 }, { 25827, 10, -4 }, { 14733, 10, -4 }, { 31448, 10, -4 }, { 20629, 10, -4 }, { 5063, 10, -4 }, { -2739, 10, -3 }, { -14454, 10, -4 }, { 1929, 10, -4 }, { -18528, 10, -4 }, { -34783, 10, -4 }, { 5903, 10, -4 }, { -20551, 10, -4 }, { 14909, 10, -4 }, { -18933, 10, -4 }, { 16801, 10, -4 }, { 8613, 10, -4 }, { 17825, 10, -4 }, { 10936, 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 "039616E200000001" }, { 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 { 89068, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40733, 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 { "10 15 13039191411487733767", "10391435 84 17822569516677777642", "10577160 183 10953733469711987992", "10674148 151 18333728019087875953", "11135926 11 17603585192879189483", "11200772 48 14851606591693644203", "11273773 118 11167944657965693457", "11315181 36 18040437693707087501", "12082328 90 13623531259773210947", "12166972 35 18040719186449834452", "12236239 1 18260829255483252884", "12760667 363 18409169926568239043", "13631057 29 18411695474221930385", "13673619 4 17489298711519050792", "13782708 43 17775006726978042766", "14849402 71 15266483180210537906", "14856354 85 18272931665126309686", "15064986 266 17677049032751337557", "15183329 4 15791722001605916706", "1577012 14 18261395495445088812", "16114785 44 16700627680271606409", "17686467 74 18334012814101186600", "18927931 339 18341617005783389701", "19427546 20 18339075978519892221", "20721686 56 18341044233140094440", "21054139 6 18334855000799008286", "21796203 349 18126310724752745097", "2260408 40 15482404088183319988", "2303208 19 17131837530369766460", "23559900 14 17896036710213281549", "249057 25 18187091633485343460", "25025965 108 18128516228777700710", "4015057 19 15647635439656310180", "4073 2 18264214621340894906", "484985 159 18113912580736821035", "4938544 92 16773525373995939833", "49967989 163 18188221956723418114", "57527295 17 18189031159465123063", "5969126 39 18343577439200385869", "6328613 192 8430303654886138958", "6431902 208 18408325479826043675", "6673363 416 18343591746723477036", "70634741 139 17240773929355391066", "9862886 166 17822013133265309995", "9953998 17 16702024180007295251" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55965, 10, -2 }, { 227, 10, -1 }, { 25, 10, -1 }, { 187, 10, -2 }, { 4217, 10, -2 }, { 198, 10, -2 }, { 4, 10, -2 }, { -1237, 10, -2 }, { -226, 10, -2 }, { -367, 10, -2 }, { 116, 10, -2 }, { -397, 10, -2 }, { -78, 10, -2 }, { -95, 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 { 1224075, 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 { 3051, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 95, 98, 147, 142, 61, 91, 68, 138, 107, 55, 57, 97, 101, 43, 69, 62, 52, 71, 8, 29, 59, 155, 79, 151, 143, 30, 89, 129, 145, 93, 134, 70, 38, 76, 67, 17, 22, 83, 56, 82, 7, 86, 35, 75, 87, 99, 32, 123, 51, 125, 128, 45, 113, 5, 6, 37, 103, 78, 110, 150, 137, 16, 136, 81, 156, 4, 111, 108, 27, 54, 47, 115, 19, 114, 127, 41, 141, 20, 122, 119, 44, 34, 104, 48, 14, 112, 25, 117, 144, 63, 152, 72, 50, 42, 53, 74, 90, 118, 39, 77, 109, 15, 33, 64, 130, 124, 135, 66, 9, 92, 11, 146, 3, 102, 36, 121, 18, 154, 26, 65, 31, 132, 24, 28, 12, 94, 46, 21, 2, 120, 153, 126, 96, 133, 116, 105, 100, 106, 10, 131, 88, 49, 23, 40, 73, 58, 149, 13, 84, 139, 140, 85, 80, 60, 148 } } } } }, 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 { "38", "1 -0.19", "13 -0.15", "14 0.62", "15 -0.15", "16 0.51", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.87", "20 0.41", "21 -0.15", "22 -0.15", "23 -0.02", "24 -0.15", "25 -0.15", "26 0.19", "27 0.16", "28 -0.3", "29 0.08", "3 -0.62", "37 0.15", "38 0.15", "4 -0.62", "41 0.15", "42 0.15", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.59", "50 0.15", "6 -0.42", "7 -0.23", "8 0.14", "9 -0.14" } }, { 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 { 6, 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 2 donor", "3 2 3 20 cation", "3 3 4 14 cation", "3 8 11 12 hydrophobe", "5 5 6 7 28 29 rings", "6 18 21 22 23 24 25 rings", "6 3 4 14 20 26 27 rings", "6 9 10 13 15 17 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 } } }