PC-Compounds ::= { { id { id cid 53651292 }, 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 }, element { s, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18 }, aid2 { 3, 4, 5, 11, 12, 32, 34, 17, 35, 19, 36, 9, 10, 25, 11, 13, 20, 12, 21, 22, 23, 24, 14, 26, 27, 28, 29, 15, 16, 17, 30, 18, 31, 19, 19, 33 }, order { single, double, 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, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 9, above 8, top 11, bottom 13, below 20, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 10, bottom 14, below 26, 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 }, conformers { { x { { 42319, 10, -4 }, { -11798, 10, -4 }, { 40545, 10, -4 }, { 47008, 10, -4 }, { 49209, 10, -4 }, { -45436, 10, -4 }, { -42633, 10, -4 }, { 8493, 10, -4 }, { 22653, 10, -4 }, { 5657, 10, -4 }, { 25231, 10, -4 }, { -9156, 10, -4 }, { 26156, 10, -4 }, { -18118, 10, -4 }, { -27789, 10, -4 }, { -16704, 10, -4 }, { -36045, 10, -4 }, { -24962, 10, -4 }, { -34631, 10, -4 }, { 28806, 10, -4 }, { 84, 10, -2 }, { 11568, 10, -4 }, { 20258, 10, -4 }, { 21746, 10, -4 }, { 6054, 10, -4 }, { -11552, 10, -4 }, { 20655, 10, -4 }, { 36843, 10, -4 }, { 23771, 10, -4 }, { -28892, 10, -4 }, { -9316, 10, -4 }, { -21426, 10, -4 }, { -23769, 10, -4 }, { 3786, 10, -3 }, { -44959, 10, -4 }, { -40223, 10, -4 } }, y { { -7691, 10, -4 }, { 28266, 10, -4 }, { -19475, 10, -4 }, { 4337, 10, -4 }, { -13179, 10, -4 }, { -489, 10, -3 }, { -24636, 10, -4 }, { 9836, 10, -4 }, { 6135, 10, -4 }, { 17149, 10, -4 }, { -5726, 10, -4 }, { 21054, 10, -4 }, { 3052, 10, -4 }, { 8868, 10, -4 }, { 7542, 10, -4 }, { -1046, 10, -4 }, { -3699, 10, -4 }, { -12285, 10, -4 }, { -13612, 10, -4 }, { 14734, 10, -4 }, { 11664, 10, -4 }, { 26403, 10, -4 }, { -4639, 10, -4 }, { -1511, 10, -3 }, { 15703, 10, -4 }, { 27781, 10, -4 }, { -5671, 10, -4 }, { 107, 10, -3 }, { 1154, 10, -3 }, { 15262, 10, -4 }, { -162, 10, -4 }, { 29372, 10, -4 }, { -19922, 10, -4 }, { -28281, 10, -4 }, { 2892, 10, -4 }, { -30399, 10, -4 } }, z { { 3219, 10, -4 }, { 15557, 10, -4 }, { 14355, 10, -4 }, { 9852, 10, -4 }, { -8318, 10, -4 }, { -16758, 10, -4 }, { 26, 10, -2 }, { -9422, 10, -4 }, { -10067, 10, -4 }, { 2817, 10, -4 }, { -778, 10, -4 }, { 353, 10, -3 }, { -24615, 10, -4 }, { 326, 10, -3 }, { -6705, 10, -4 }, { 12969, 10, -4 }, { -696, 10, -3 }, { 12716, 10, -4 }, { 275, 10, -3 }, { -712, 10, -3 }, { 11878, 10, -4 }, { 3159, 10, -4 }, { 8899, 10, -4 }, { -5236, 10, -4 }, { -17401, 10, -4 }, { -4799, 10, -4 }, { -28319, 10, -4 }, { -25814, 10, -4 }, { -31132, 10, -4 }, { -14281, 10, -4 }, { 20885, 10, -4 }, { 16372, 10, -4 }, { 20355, 10, -4 }, { 10822, 10, -4 }, { -22573, 10, -4 }, { 10056, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0332A75C00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 320633, 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 { 55879, 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 { "10062212 137 18333449824775102491", "10366900 7 18272088288695263290", "12363563 72 18271533069129021621", "12553582 1 18199209393372026495", "12892183 10 14189304772166257509", "13083527 12 17917700353202574952", "13544653 18 18272929436069612376", "14178342 30 18057341495288933816", "14289901 80 15985115106068115810", "14341114 328 14261353591153761927", "15880784 105 17489584558920310790", "17834072 14 18410285921879739248", "17834072 32 9871477503848333707", "1798214 20 18113614590735293026", "18186145 218 13407074842229874421", "19107657 9 11241962698684814757", "192875 21 18113338596131460596", "200 152 18410571790618380839", "20671657 53 18335426819575234741", "21069387 34 17821733831641965876", "21250096 35 18409724066979422186", "22646028 28 18335990808873409038", "23403322 49 18335138704557692987", "23557571 272 17702952417920052968", "23559900 14 18187921841504097216", "25 1 13045932499971379361", "251288 83 17846497050145717732", "27216 239 10664098956838684679", "339767 52 18114170931050648106", "463206 1 18264770037758772451", "5161694 15 14346085204612483760", "5283173 99 18267570343535031629", "59027123 10 16732703865319545199", "6049 1 16414372056693331468", "7399639 24 13266676055407115036", "7615 1 18115328695182976092", "81228 2 17986131629217243257", "9882013 296 16988841687753585364" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35466, 10, -2 }, { 987, 10, -2 }, { 226, 10, -2 }, { 168, 10, -2 }, { 559, 10, -2 }, { 25, 10, -2 }, { -54, 10, -2 }, { -639, 10, -2 }, { -123, 10, -2 }, { -97, 10, -2 }, { 94, 10, -2 }, { 45, 10, -2 }, { 26, 10, -2 }, { -66, 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 { 710633, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2103, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 121, 164, 232, 204, 76, 59, 159, 100, 92, 13, 265, 32, 268, 214, 280, 132, 50, 239, 127, 78, 81, 111, 140, 210, 63, 272, 89, 241, 69, 53, 44, 234, 143, 71, 218, 213, 134, 9, 139, 243, 133, 290, 297, 256, 33, 180, 219, 246, 216, 51, 261, 72, 229, 281, 19, 10, 38, 248, 65, 110, 163, 95, 113, 166, 136, 122, 169, 286, 186, 43, 8, 158, 154, 197, 273, 182, 130, 18, 104, 114, 94, 233, 221, 275, 88, 57, 93, 174, 249, 74, 61, 195, 16, 118, 208, 116, 295, 105, 123, 288, 157, 226, 73, 191, 109, 26, 296, 170, 96, 4, 119, 201, 235, 161, 66, 217, 172, 244, 64, 83, 215, 20, 40, 212, 206, 267, 228, 3, 155, 55, 31, 120, 107, 22, 192, 79, 184, 179, 17, 85, 101, 30, 171, 147, 199, 11, 142, 15, 99, 39, 35, 209, 82, 12, 223, 266, 211, 168, 41, 49, 108, 37, 34, 278, 6, 242, 220, 258, 14, 260, 23, 207, 202, 257, 156, 224, 28, 238, 237, 45, 291, 222, 98, 251, 52, 279, 227, 277, 68, 124, 187, 263, 149, 252, 271, 106, 47, 126, 231, 117, 167, 125, 253, 7, 29, 25, 282, 54, 137, 128, 225, 289, 259, 162, 97, 250, 2, 77, 283, 276, 148, 198, 247, 115, 75, 177, 36, 183, 42, 236, 285, 103, 62, 24, 165, 153, 48, 188, 173, 240, 200, 112, 178, 270, 245, 56, 144, 131, 294, 150, 1, 58, 102, 86, 254, 264, 194, 269, 129, 27, 284, 181, 138, 176, 84, 151, 175, 274, 160, 193, 293, 203, 189, 80, 67, 91, 146, 87, 152, 70, 190, 141, 287, 262, 230, 135, 205, 90, 21, 255, 60, 196, 46, 292, 185, 145 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 1.38", "10 0.27", "11 0.11", "12 0.42", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.08", "2 -0.68", "25 0.36", "3 -0.68", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.5", "35 0.45", "36 0.45", "4 -0.65", "5 -0.65", "6 -0.53", "7 -0.53", "8 -0.9", "9 0.27" } }, { 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 { 6, 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 { "11", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 cation", "1 8 donor", "4 1 3 4 5 anion", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }