PC-Compounds ::= { { id { id cid 60159672 }, 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 }, element { cl, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24 }, aid2 { 17, 23, 7, 11, 13, 10, 12, 13, 14, 22, 8, 10, 25, 9, 26, 27, 11, 28, 29, 30, 31, 32, 33, 14, 34, 35, 15, 16, 17, 18, 19, 36, 20, 21, 37, 24, 38, 23, 39, 23, 40, 24, 41, 42 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 10, below 25, 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 }, conformers { { x { { 3981, 10, -4 }, { -45932, 10, -4 }, { 34022, 10, -4 }, { 10158, 10, -4 }, { 8978, 10, -4 }, { -5126, 10, -4 }, { 32807, 10, -4 }, { 46419, 10, -4 }, { 55645, 10, -4 }, { 21621, 10, -4 }, { 47975, 10, -4 }, { 1146, 10, -4 }, { 431, 10, -3 }, { -7721, 10, -4 }, { -8727, 10, -4 }, { -17896, 10, -4 }, { -9889, 10, -4 }, { -20133, 10, -4 }, { -25922, 10, -4 }, { -22457, 10, -4 }, { -32702, 10, -4 }, { -13134, 10, -4 }, { -33863, 10, -4 }, { -23561, 10, -4 }, { 30546, 10, -4 }, { 48195, 10, -4 }, { 47607, 10, -4 }, { 56705, 10, -4 }, { 65629, 10, -4 }, { 21078, 10, -4 }, { 23654, 10, -4 }, { 50027, 10, -4 }, { 5025, 10, -3 }, { -4883, 10, -4 }, { 8077, 10, -4 }, { -1964, 10, -3 }, { -19371, 10, -4 }, { -34001, 10, -4 }, { -23539, 10, -4 }, { -41583, 10, -4 }, { -10879, 10, -4 }, { -29691, 10, -4 } }, y { { 30337, 10, -4 }, { 28584, 10, -4 }, { 10686, 10, -4 }, { 12668, 10, -4 }, { -3431, 10, -4 }, { -25594, 10, -4 }, { -3101, 10, -4 }, { -9394, 10, -4 }, { 212, 10, -3 }, { -9692, 10, -4 }, { 13892, 10, -4 }, { -8898, 10, -4 }, { 7444, 10, -4 }, { -20196, 10, -4 }, { 13242, 10, -4 }, { -2447, 10, -3 }, { 23625, 10, -4 }, { 8045, 10, -4 }, { -34962, 10, -4 }, { 28808, 10, -4 }, { 13227, 10, -4 }, { -35772, 10, -4 }, { 2361, 10, -3 }, { -40777, 10, -4 }, { -3155, 10, -4 }, { -182, 10, -2 }, { -12317, 10, -4 }, { 3199, 10, -4 }, { 1064, 10, -4 }, { -20396, 10, -4 }, { -8695, 10, -4 }, { 232, 10, -2 }, { 15391, 10, -4 }, { -1093, 10, -4 }, { -12542, 10, -4 }, { -19863, 10, -4 }, { -26, 10, -4 }, { -38602, 10, -4 }, { 36896, 10, -4 }, { 9182, 10, -4 }, { -39955, 10, -4 }, { -48966, 10, -4 } }, z { { 11766, 10, -4 }, { 397, 10, -3 }, { 16, 10, -3 }, { -18363, 10, -4 }, { -1145, 10, -4 }, { -6496, 10, -4 }, { 4047, 10, -4 }, { 1636, 10, -4 }, { 4753, 10, -4 }, { -3787, 10, -4 }, { -886, 10, -4 }, { 9998, 10, -4 }, { -8882, 10, -4 }, { 5623, 10, -4 }, { -5278, 10, -4 }, { 14001, 10, -4 }, { 3965, 10, -4 }, { -114, 10, -2 }, { 9662, 10, -4 }, { 7087, 10, -4 }, { -8276, 10, -4 }, { -10376, 10, -4 }, { 968, 10, -4 }, { -2746, 10, -4 }, { 14784, 10, -4 }, { 787, 10, -3 }, { -8868, 10, -4 }, { 15613, 10, -4 }, { 43, 10, -3 }, { -1521, 10, -4 }, { -1452, 10, -3 }, { 4475, 10, -4 }, { -11493, 10, -4 }, { 14699, 10, -4 }, { 17675, 10, -4 }, { 23665, 10, -4 }, { -18642, 10, -4 }, { 15937, 10, -4 }, { 14269, 10, -4 }, { -1304, 10, -3 }, { -2013, 10, -3 }, { -6332, 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 "0395F6B800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 618659, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30449, 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 { "10090160 65 18123744266818894061", "1100329 8 18410571812062088409", "11578080 2 17772744111692524752", "12293681 4 18272652325101681600", "12422481 6 18045817587449519363", "12553582 1 17905901618800702838", "12643181 29 18266747871158669934", "12788726 201 18047206407879336846", "13004483 165 18195801006168801562", "13052359 8 18407477756371246419", "13134695 92 17617096253654111495", "13140716 1 18120099643766071699", "138480 1 16897928263620504307", "14787075 74 18271236132418251501", "14790565 3 18269276755342521713", "14844126 61 18338505452259712282", "14863182 85 17975156252846019773", "17138139 8 17909788242428702471", "17357779 13 17974834374763990926", "17980427 23 17128476512049625379", "1813 80 17910130323304369438", "20197701 30 18190175694074363961", "21033648 29 18117259390494269708", "21041028 32 17973733759435244667", "21049683 118 18192684822537705697", "23419403 2 17687154879717823796", "23557571 272 18340212989796623710", "23558518 356 18116433837528486736", "23559900 14 18340765949977848202", "23598288 3 18340483478146978974", "25147074 1 17822581620233240964", "3380486 145 17691679404594918159", "38695281 34 18191299378100049701", "4340502 62 18191318074409427681", "4409770 3 18410569621744786071", "469060 322 16298103206986108959", "5104073 3 18262221314819579328", "5171179 24 17842265158212218368", "5486654 2 18339364067440010517", "59755656 520 18263923250764523198", "6287921 2 17549525320035125707", "81228 2 18114743836474432754", "9709674 26 18342739594497599318" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4668, 10, -1 }, { 791, 10, -2 }, { 513, 10, -2 }, { 122, 10, -2 }, { 1157, 10, -2 }, { 242, 10, -2 }, { 8, 10, -2 }, { -16, 10, -1 }, { -68, 10, -2 }, { -727, 10, -2 }, { -75, 10, -2 }, { -42, 10, -2 }, { 6, 10, -2 }, { 13, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 990481, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2617, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 198, 209, 81, 207, 109, 244, 214, 251, 252, 159, 162, 260, 200, 184, 132, 128, 254, 62, 134, 161, 170, 140, 129, 194, 106, 249, 259, 87, 181, 256, 205, 66, 171, 228, 179, 238, 186, 177, 97, 78, 203, 227, 71, 139, 185, 61, 182, 88, 188, 235, 189, 191, 115, 113, 79, 210, 187, 164, 116, 183, 26, 23, 69, 255, 243, 108, 105, 38, 149, 12, 157, 239, 119, 223, 95, 32, 18, 156, 152, 77, 143, 208, 199, 141, 224, 167, 163, 246, 17, 131, 173, 112, 135, 27, 60, 172, 75, 151, 216, 126, 144, 192, 146, 36, 73, 176, 136, 195, 9, 201, 96, 111, 34, 6, 120, 247, 206, 169, 237, 22, 58, 35, 217, 39, 190, 31, 233, 221, 65, 19, 229, 121, 49, 234, 64, 257, 20, 83, 72, 30, 180, 124, 80, 125, 40, 94, 218, 98, 90, 196, 51, 248, 197, 211, 92, 240, 41, 82, 54, 89, 204, 158, 193, 262, 155, 219, 232, 50, 241, 100, 101, 7, 215, 67, 147, 253, 55, 85, 222, 5, 160, 118, 70, 48, 33, 99, 212, 16, 154, 148, 46, 258, 150, 231, 4, 14, 52, 145, 123, 153, 138, 56, 110, 213, 21, 2, 166, 104, 93, 53, 15, 178, 226, 225, 175, 122, 245, 84, 261, 42, 133, 220, 10, 236, 202, 107, 45, 47, 25, 137, 127, 91, 117, 8, 3, 142, 102, 74, 168, 130, 114, 11, 59, 250, 37, 165, 63, 242, 57, 103, 76, 44, 24, 68, 86, 230, 174, 28, 13, 43, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 0.3", "11 0.28", "12 0.44", "13 0.54", "14 0.17", "15 0.09", "16 -0.15", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.16", "23 0.19", "24 -0.15", "3 -0.56", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.66", "6 -0.62", "7 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "5 3 7 8 9 11 rings", "6 15 17 18 20 21 23 rings", "6 6 14 16 19 22 24 rings" } } }, count { heavy-atom 24, 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 } } }