PC-Compounds ::= { { id { id cid 58060611 }, 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 }, element { 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, 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, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 9, 10, 17, 20, 7, 8, 11, 11, 15, 13, 15, 19, 22, 9, 35, 36, 10, 37, 38, 39, 40, 41, 42, 12, 13, 14, 16, 17, 43, 19, 18, 44, 18, 45, 46, 47, 21, 23, 24, 48, 25, 49, 26, 50, 27, 31, 28, 30, 27, 51, 52, 29, 53, 32, 34, 33, 54, 55, 56, 57, 33, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, 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, 58, 59, 60, 61, 62 }, conformers { { x { { 21246, 10, -4 }, { 45409, 10, -4 }, { 10759, 10, -4 }, { -8872, 10, -4 }, { -8699, 10, -4 }, { -37407, 10, -4 }, { 11312, 10, -4 }, { 10885, 10, -4 }, { 22634, 10, -4 }, { 22226, 10, -4 }, { 43, 10, -2 }, { 11615, 10, -4 }, { 4461, 10, -4 }, { 25373, 10, -4 }, { -14649, 10, -4 }, { 11443, 10, -4 }, { 321, 10, -2 }, { 25124, 10, -4 }, { -29242, 10, -4 }, { 50033, 10, -4 }, { 43107, 10, -4 }, { -50032, 10, -4 }, { 61618, 10, -4 }, { 47763, 10, -4 }, { -60063, 10, -4 }, { 66277, 10, -4 }, { 59348, 10, -4 }, { -5597, 10, -3 }, { -65471, 10, -4 }, { -73659, 10, -4 }, { 4036, 10, -3 }, { -79067, 10, -4 }, { -8316, 10, -3 }, { -611, 10, -2 }, { 1729, 10, -4 }, { 12892, 10, -4 }, { 12207, 10, -4 }, { 1267, 10, -4 }, { 2235, 10, -3 }, { 32434, 10, -4 }, { 32021, 10, -4 }, { 21646, 10, -4 }, { 30881, 10, -4 }, { 6214, 10, -4 }, { 30246, 10, -4 }, { -3117, 10, -3 }, { -31971, 10, -4 }, { 34174, 10, -4 }, { -53927, 10, -4 }, { 67049, 10, -4 }, { 75293, 10, -4 }, { 63074, 10, -4 }, { -45414, 10, -4 }, { -76997, 10, -4 }, { 31967, 10, -4 }, { 365, 10, -2 }, { 46849, 10, -4 }, { -86571, 10, -4 }, { -93745, 10, -4 }, { -68728, 10, -4 }, { -51973, 10, -4 }, { -59172, 10, -4 } }, y { { 34717, 10, -4 }, { -19671, 10, -4 }, { 9972, 10, -4 }, { -2615, 10, -4 }, { -243, 10, -2 }, { -7575, 10, -4 }, { 21285, 10, -4 }, { 1361, 10, -3 }, { 30693, 10, -4 }, { 23438, 10, -4 }, { -1721, 10, -4 }, { -1163, 10, -3 }, { -23081, 10, -4 }, { -10465, 10, -4 }, { -14004, 10, -4 }, { -33216, 10, -4 }, { -20747, 10, -4 }, { -32134, 10, -4 }, { -15431, 10, -4 }, { -7655, 10, -4 }, { -1353, 10, -4 }, { -919, 10, -3 }, { -1862, 10, -4 }, { 10742, 10, -4 }, { -2254, 10, -4 }, { 10232, 10, -4 }, { 16535, 10, -4 }, { 635, 10, -3 }, { 12914, 10, -4 }, { -4296, 10, -4 }, { 17473, 10, -4 }, { 10872, 10, -4 }, { 2265, 10, -4 }, { 22104, 10, -4 }, { 2661, 10, -3 }, { 17858, 10, -4 }, { 4721, 10, -4 }, { 18218, 10, -4 }, { 39697, 10, -4 }, { 25978, 10, -4 }, { 18678, 10, -4 }, { 27064, 10, -4 }, { -1692, 10, -4 }, { -42231, 10, -4 }, { -4024, 10, -3 }, { -12166, 10, -4 }, { -2605, 10, -3 }, { -5839, 10, -4 }, { -1586, 10, -3 }, { -6725, 10, -4 }, { 14744, 10, -4 }, { 25964, 10, -4 }, { 8038, 10, -4 }, { -10972, 10, -4 }, { 23211, 10, -4 }, { 10129, 10, -4 }, { 24296, 10, -4 }, { 15907, 10, -4 }, { 67, 10, -3 }, { 2967, 10, -3 }, { 27467, 10, -4 }, { 16424, 10, -4 } }, z { { -26056, 10, -4 }, { 4558, 10, -4 }, { -17833, 10, -4 }, { -16321, 10, -4 }, { -5814, 10, -4 }, { -5547, 10, -4 }, { -8473, 10, -4 }, { -32044, 10, -4 }, { -12431, 10, -4 }, { -34746, 10, -4 }, { -13684, 10, -4 }, { -7198, 10, -4 }, { -3337, 10, -4 }, { -4559, 10, -4 }, { -12172, 10, -4 }, { 3182, 10, -4 }, { 1968, 10, -4 }, { 5843, 10, -4 }, { -14882, 10, -4 }, { 967, 10, -3 }, { 20008, 10, -4 }, { -7415, 10, -4 }, { 449, 10, -3 }, { 25167, 10, -4 }, { 843, 10, -4 }, { 9652, 10, -4 }, { 19988, 10, -4 }, { 1103, 10, -3 }, { 18855, 10, -4 }, { -152, 10, -3 }, { 36224, 10, -4 }, { 16493, 10, -4 }, { 6306, 10, -4 }, { 29755, 10, -4 }, { -8843, 10, -4 }, { 182, 10, -3 }, { -38319, 10, -4 }, { -34607, 10, -4 }, { -6213, 10, -4 }, { -10997, 10, -4 }, { -33444, 10, -4 }, { -45057, 10, -4 }, { -7858, 10, -4 }, { 632, 10, -3 }, { 10956, 10, -4 }, { -25186, 10, -4 }, { -14268, 10, -4 }, { 2429, 10, -3 }, { -15326, 10, -4 }, { -3565, 10, -4 }, { 5614, 10, -4 }, { 23902, 10, -4 }, { 1302, 10, -3 }, { -942, 10, -3 }, { 32169, 10, -4 }, { 43376, 10, -4 }, { 41818, 10, -4 }, { 2253, 10, -3 }, { 4471, 10, -4 }, { 31887, 10, -4 }, { 26941, 10, -4 }, { 38911, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0375EF4300000001" }, { 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 { 1226194, 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 { 50925, 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 { "10162869 55 18334569179969814759", "10165383 225 18411133655010914090", "10190108 129 18335985255940008106", "11297750 10 17834678197701469670", "11621639 208 15910542795920878713", "117089 54 12180433239793377425", "11991303 11 14764051420170373989", "12035758 1 17676759942149212542", "12559416 39 14277714466695319209", "12661589 4 13190633788380882089", "12758862 65 16660370276730811481", "13540713 5 17826235378254572159", "13751561 76 16630256826331121172", "14020679 6 17385717049687371762", "14849402 71 18187654655735550269", "15328829 1 18128801097432060527", "15475509 35 15213012760813628432", "15840311 113 18202001006308785855", "15950262 2 16987144140779785088", "20642791 268 18411132562918434327", "20721686 146 17275384322078537104", "21136928 87 14734789404173034259", "22122407 14 17703788154142116187", "2260408 40 18411420587862650503", "24771293 8 18338225081315975902", "249057 25 18413395324632896471", "2838139 119 16917056802431995697", "3178227 256 17675926499371231479", "394071 54 18259980483360661878", "4112364 45 18339364179525839549", "437795 139 15068624859974724829", "44426699 153 15864614104560575952", "504579 68 9655578496694690083", "5104073 3 17750808816865910619", "57359948 33 14979688641827708529", "57527358 35 16770960393909971350", "5951187 136 17132120164286319136" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66804, 10, -2 }, { 2026, 10, -2 }, { 353, 10, -2 }, { 328, 10, -2 }, { 3798, 10, -2 }, { 33, 10, -2 }, { 379, 10, -2 }, { 1335, 10, -2 }, { -1376, 10, -2 }, { -129, 10, -2 }, { -174, 10, -2 }, { -416, 10, -2 }, { 262, 10, -2 }, { -231, 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 { 1460355, 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 { 3604, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 112, 72, 45, 89, 78, 102, 66, 52, 117, 13, 57, 10, 6, 97, 69, 86, 20, 92, 111, 84, 59, 74, 54, 119, 40, 104, 30, 4, 17, 76, 21, 115, 65, 87, 36, 82, 90, 103, 107, 55, 31, 61, 44, 91, 34, 19, 98, 8, 28, 85, 75, 73, 105, 58, 5, 118, 56, 96, 53, 108, 77, 70, 79, 22, 9, 47, 38, 62, 113, 26, 120, 80, 95, 35, 51, 46, 110, 39, 88, 43, 67, 94, 14, 121, 71, 49, 50, 42, 81, 27, 15, 116, 3, 7, 101, 25, 68, 64, 93, 114, 99, 83, 16, 48, 41, 18, 60, 37, 11, 23, 63, 12, 32, 2, 33, 109, 106, 24, 100 } } } } }, 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 { "45", "1 -0.56", "10 0.28", "11 0.41", "13 0.31", "14 -0.15", "15 0.48", "16 -0.15", "17 0.08", "18 -0.15", "19 0.39", "2 -0.17", "20 0.08", "21 -0.15", "22 0.3", "23 -0.15", "24 -0.14", "25 0.09", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.14", "3 -0.84", "30 -0.15", "31 0.14", "32 -0.15", "33 -0.15", "34 0.14", "4 -0.62", "43 0.15", "44 0.15", "45 0.15", "48 0.15", "49 0.06", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "58 0.15", "59 0.15", "6 -0.7", "7 0.37", "8 0.37", "9 0.28" } }, { 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 { 72, 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 1 acceptor", "1 2 acceptor", "1 6 acceptor", "3 3 4 11 cation", "3 4 5 15 cation", "6 1 3 7 8 9 10 rings", "6 12 13 14 16 17 18 rings", "6 20 21 23 24 26 27 rings", "6 25 28 29 30 32 33 rings", "6 4 5 11 12 13 15 rings" } } }, count { heavy-atom 34, 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 1 } } }