PC-Compounds ::= { { id { id cid 63402524 }, 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 }, element { o, o, 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, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 10, 44, 10, 4, 7, 8, 10, 5, 17, 18, 6, 19, 20, 11, 12, 13, 9, 21, 22, 14, 23, 24, 15, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 16, 39, 40, 41, 42, 43 }, order { 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 7, bottom 8, below 10, parity any, 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 }, conformers { { x { { 6157, 10, -4 }, { 7841, 10, -4 }, { 5177, 10, -4 }, { -8366, 10, -4 }, { -20991, 10, -4 }, { -34506, 10, -4 }, { 16749, 10, -4 }, { 5796, 10, -4 }, { 30937, 10, -4 }, { 653, 10, -3 }, { -36524, 10, -4 }, { -3538, 10, -3 }, { -45873, 10, -4 }, { 4624, 10, -4 }, { 41868, 10, -4 }, { 55961, 10, -4 }, { -8426, 10, -4 }, { -8769, 10, -4 }, { -21172, 10, -4 }, { -20392, 10, -4 }, { 15639, 10, -4 }, { 15802, 10, -4 }, { -2015, 10, -4 }, { 15191, 10, -4 }, { 32663, 10, -4 }, { 32024, 10, -4 }, { -46504, 10, -4 }, { -35505, 10, -4 }, { -29267, 10, -4 }, { -28261, 10, -4 }, { -45372, 10, -4 }, { -33351, 10, -4 }, { -45751, 10, -4 }, { -55692, 10, -4 }, { -44949, 10, -4 }, { 12805, 10, -4 }, { -487, 10, -3 }, { 5082, 10, -4 }, { 41069, 10, -4 }, { 40228, 10, -4 }, { 5724, 10, -3 }, { 63316, 10, -4 }, { 58107, 10, -4 }, { 7044, 10, -4 } }, y { { -22968, 10, -4 }, { -18779, 10, -4 }, { 384, 10, -4 }, { 2687, 10, -4 }, { -423, 10, -4 }, { 1439, 10, -4 }, { 4377, 10, -4 }, { 8599, 10, -4 }, { 185, 10, -3 }, { -14559, 10, -4 }, { 16047, 10, -4 }, { -7696, 10, -4 }, { -24, 10, -2 }, { 23722, 10, -4 }, { 5206, 10, -4 }, { 2514, 10, -4 }, { -3544, 10, -4 }, { 13059, 10, -4 }, { 5988, 10, -4 }, { -10755, 10, -4 }, { -1293, 10, -4 }, { 14927, 10, -4 }, { 5199, 10, -4 }, { 6443, 10, -4 }, { 7874, 10, -4 }, { -8654, 10, -4 }, { 17539, 10, -4 }, { 22875, 10, -4 }, { 19057, 10, -4 }, { -4737, 10, -4 }, { -7295, 10, -4 }, { -1813, 10, -3 }, { 3926, 10, -4 }, { -126, 10, -3 }, { -12823, 10, -4 }, { 27858, 10, -4 }, { 26636, 10, -4 }, { 28435, 10, -4 }, { 15774, 10, -4 }, { -647, 10, -4 }, { -8056, 10, -4 }, { 5094, 10, -4 }, { 8476, 10, -4 }, { -32351, 10, -4 } }, z { { -439, 10, -3 }, { 17693, 10, -4 }, { 262, 10, -3 }, { -4849, 10, -4 }, { 3396, 10, -4 }, { -4056, 10, -4 }, { -7087, 10, -4 }, { 15874, 10, -4 }, { -1776, 10, -4 }, { 6255, 10, -4 }, { -8401, 10, -4 }, { -16399, 10, -4 }, { 563, 10, -3 }, { 14395, 10, -4 }, { -11977, 10, -4 }, { -6926, 10, -4 }, { -1387, 10, -3 }, { -8359, 10, -4 }, { 12286, 10, -4 }, { 7042, 10, -4 }, { -16432, 10, -4 }, { -9927, 10, -4 }, { 22787, 10, -4 }, { 21121, 10, -4 }, { 721, 10, -3 }, { 1152, 10, -4 }, { -12682, 10, -4 }, { 107, 10, -4 }, { -16026, 10, -4 }, { -24171, 10, -4 }, { -20888, 10, -4 }, { -13742, 10, -4 }, { 14578, 10, -4 }, { 896, 10, -4 }, { 8887, 10, -4 }, { 8437, 10, -4 }, { 9824, 10, -4 }, { 24272, 10, -4 }, { -14793, 10, -4 }, { -21104, 10, -4 }, { -4386, 10, -4 }, { -14609, 10, -4 }, { 1998, 10, -4 }, { -1671, 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 "03C7721C00000001" }, { 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 { 313342, 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 { 40668, 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 { "10366900 7 18334570279116789193", "10756046 5 17910684154957312124", "10922049 32 17095245843157644722", "12119455 92 17022620888366731838", "12592029 89 17530964657846695602", "12932764 1 18270666633161391133", "13380536 53 8862953779264865384", "13533116 47 18342736279331550682", "13544653 18 13758085090549885052", "15502722 9 17895194338029545258", "16945 1 18342460356586653586", "17041 50 17774992488765882041", "18186145 218 18272085036904002936", "187816 3 18343592845490364292", "19784866 140 18059021583341898582", "200 152 18272094881427780068", "20671657 53 16773804731052898776", "20681677 155 17418380173231501791", "21524375 3 16298677177825170164", "231179 274 15719382928217060047", "23382010 3 18264488558407238956", "23402539 116 17846785092000953484", "23419403 2 17908725147195509248", "23557571 272 15502372310338804599", "23559900 14 14692567737158734842", "265663 24 16370724855026282528", "298252 57 17313388963056641208", "3250762 1 17623005012125024976", "347723 3 18413394224335154984", "366044 4 17603308176262803554", "633830 44 18340482365249282589", "74978 22 17774707715612587901", "8030462 33 18263906822751960261", "81539 233 17022897930858370594" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31753, 10, -2 }, { 884, 10, -2 }, { 181, 10, -2 }, { 151, 10, -2 }, { 351, 10, -2 }, { 19, 10, -2 }, { 28, 10, -2 }, { 48, 10, -2 }, { -433, 10, -2 }, { -12, 10, -2 }, { 65, 10, -2 }, { 0, 10, 0 }, { -6, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 595751, 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 { 1992, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 135, 42, 132, 96, 156, 151, 70, 93, 112, 89, 48, 127, 103, 126, 87, 113, 134, 157, 66, 12, 150, 155, 114, 142, 109, 68, 83, 129, 148, 28, 141, 76, 116, 139, 119, 99, 115, 39, 117, 147, 152, 92, 130, 8, 140, 85, 75, 27, 104, 153, 41, 72, 146, 77, 49, 144, 145, 102, 35, 143, 149, 138, 108, 46, 91, 90, 121, 3, 131, 55, 50, 51, 7, 67, 18, 86, 106, 82, 32, 9, 59, 137, 118, 100, 80, 60, 29, 81, 2, 154, 158, 95, 128, 136, 10, 6, 37, 122, 11, 110, 133, 56, 107, 5, 19, 23, 97, 38, 44, 45, 63, 34, 88, 71, 101, 47, 125, 78, 15, 84, 4, 52, 69, 13, 30, 57, 64, 79, 65, 26, 124, 73, 105, 16, 120, 36, 53, 31, 21, 123, 61, 54, 40, 111, 94, 58, 14, 17, 25, 20, 33, 24, 74, 43, 62, 22, 98 } } } } }, 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 { "5", "1 -0.65", "10 0.66", "2 -0.57", "3 0.06", "44 0.5" } }, { 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 { 8, 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 1 acceptor", "1 14 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "3 1 2 10 anion", "4 6 11 12 13 hydrophobe", "5 3 4 5 6 8 hydrophobe", "5 3 7 8 9 15 hydrophobe" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }