PC-Compounds ::= { { id { id cid 70549366 }, 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 }, element { s, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 10, 12, 14, 16, 35, 16, 17, 20, 41, 20, 10, 13, 14, 11, 17, 30, 11, 26, 14, 27, 13, 15, 16, 28, 29, 31, 32, 33, 18, 19, 20, 34, 21, 22, 23, 36, 24, 37, 25, 38, 25, 39, 40 }, order { single, single, double, single, single, double, double, 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 8, bottom 11, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 10, bottom 14, below 27, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 13, bottom 15, below 16, parity any, type tetrahedral }, tetrahedral { center 18, above 17, top 19, bottom 20, below 34, 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 }, conformers { { x { { -30474, 10, -4 }, { -20258, 10, -4 }, { -67704, 10, -4 }, { -56896, 10, -4 }, { 11725, 10, -4 }, { 41327, 10, -4 }, { 23354, 10, -4 }, { -27225, 10, -4 }, { 3929, 10, -4 }, { -19493, 10, -4 }, { -9478, 10, -4 }, { -4479, 10, -3 }, { -41607, 10, -4 }, { -19168, 10, -4 }, { -46807, 10, -4 }, { -56826, 10, -4 }, { 13552, 10, -4 }, { 26778, 10, -4 }, { 38022, 10, -4 }, { 30052, 10, -4 }, { 41017, 10, -4 }, { 45339, 10, -4 }, { 51331, 10, -4 }, { 55651, 10, -4 }, { 58647, 10, -4 }, { -15862, 10, -4 }, { -8865, 10, -4 }, { -45196, 10, -4 }, { -45773, 10, -4 }, { 6469, 10, -4 }, { -54972, 10, -4 }, { -4948, 10, -3 }, { -37849, 10, -4 }, { 25848, 10, -4 }, { -75684, 10, -4 }, { 35376, 10, -4 }, { 43113, 10, -4 }, { 53659, 10, -4 }, { 61327, 10, -4 }, { 66671, 10, -4 }, { 43315, 10, -4 } }, y { { 4048, 10, -4 }, { -21527, 10, -4 }, { 1574, 10, -4 }, { 1398, 10, -3 }, { 6617, 10, -4 }, { 22146, 10, -4 }, { 29619, 10, -4 }, { -584, 10, -4 }, { -3086, 10, -4 }, { 5258, 10, -4 }, { -6276, 10, -4 }, { -2689, 10, -4 }, { -653, 10, -4 }, { -11442, 10, -4 }, { -17388, 10, -4 }, { 5293, 10, -4 }, { 3194, 10, -4 }, { 5528, 10, -4 }, { -2043, 10, -4 }, { 20286, 10, -4 }, { -15113, 10, -4 }, { 4086, 10, -4 }, { -22054, 10, -4 }, { -2853, 10, -4 }, { -15924, 10, -4 }, { 15319, 10, -4 }, { -13269, 10, -4 }, { 9004, 10, -4 }, { -8615, 10, -4 }, { -5543, 10, -4 }, { -21805, 10, -4 }, { -18599, 10, -4 }, { -23391, 10, -4 }, { 1674, 10, -4 }, { 6691, 10, -4 }, { -20006, 10, -4 }, { 142, 10, -2 }, { -32233, 10, -4 }, { 1905, 10, -4 }, { -2133, 10, -3 }, { 31665, 10, -4 } }, z { { -13809, 10, -4 }, { 20074, 10, -4 }, { -1114, 10, -4 }, { -16891, 10, -4 }, { -121, 10, -2 }, { 16046, 10, -4 }, { 4448, 10, -4 }, { 11747, 10, -4 }, { 7491, 10, -4 }, { 813, 10, -4 }, { 2661, 10, -4 }, { -4205, 10, -4 }, { 10671, 10, -4 }, { 1348, 10, -3 }, { -7829, 10, -4 }, { -8296, 10, -4 }, { -432, 10, -4 }, { 6848, 10, -4 }, { -51, 10, -4 }, { 8673, 10, -4 }, { 3791, 10, -4 }, { -10222, 10, -4 }, { -2537, 10, -4 }, { -1655, 10, -3 }, { -12708, 10, -4 }, { 311, 10, -3 }, { -5784, 10, -4 }, { 14406, 10, -4 }, { 16933, 10, -4 }, { 17028, 10, -4 }, { -1996, 10, -4 }, { -18397, 10, -4 }, { -5895, 10, -4 }, { 17101, 10, -4 }, { -3636, 10, -4 }, { 11686, 10, -4 }, { -13508, 10, -4 }, { 45, 10, -3 }, { -24494, 10, -4 }, { -17642, 10, -4 }, { 17336, 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 "04347F7600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 628258, 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 { 61258, 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 11239705363096453198", "10366900 7 18410018719242792578", "10670039 82 16878220853432516268", "11135609 201 11314609661421441918", "12166972 35 16559032679718823192", "12236239 1 16702303446827236915", "12403259 415 18259987097889697425", "12516196 113 18273216374919690402", "12596602 18 15697996298108853586", "12616971 3 17131844183063117651", "12760667 363 18195255417137906826", "13167823 11 17846779636938936790", "13533116 47 18411698759961822954", "13544592 145 18260828202393313179", "13583140 156 18196378228250672026", "13668630 136 17988929954997521390", "13911852 28 17914904132525731614", "13914758 101 17703230607832201593", "14347329 18 17241040998859264917", "15183329 4 18342177726501253495", "15188451 53 15697995189600661406", "15575132 122 15574989525561909279", "15788980 27 16487257664084405263", "17349148 13 16558757818765056998", "17844677 252 18272934916521884569", "17857418 61 16272206379499192759", "1813 80 17631746971928196948", "18222031 100 17775011155110072606", "19784866 240 16917074343168083638", "19958102 18 18338223968867478311", "20369508 70 18343863308455686730", "20645477 70 18130790088080162702", "20681677 155 16588032337434846826", "21033648 29 17967810565758019161", "21279426 13 18337099078235563405", "2132832 1 17131838655208411576", "21521239 73 18271231803497295495", "22061861 79 18342455937086522135", "221357 26 18410009905859430212", "2215653 11 18408324375845173830", "22224240 67 8358246021960961468", "22393880 68 18335417997411936315", "23081809 10 16415479380934781321", "23402539 116 17561086869484309937", "23559900 14 18409166649070556712", "29717793 49 17346882242990559628", "3004659 81 17132115745028449092", "465052 167 17918280844340062126", "495365 180 18341885333965499218", "5104073 3 17060345157832752019", "542803 24 15068623794347724343", "59682541 52 18340198605254817439", "59755656 215 18187926132239547647", "59755656 520 18335152968713893435", "960060 61 18335709342924548110", "9971528 1 18409728491012398052" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47316, 10, -2 }, { 1599, 10, -2 }, { 211, 10, -2 }, { 159, 10, -2 }, { 518, 10, -2 }, { 6, 10, -1 }, { -2, 10, -2 }, { -281, 10, -2 }, { 61, 10, -1 }, { -257, 10, -2 }, { -57, 10, -2 }, { 34, 10, -2 }, { -8, 10, -2 }, { 186, 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 { 1000536, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2661, 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 { 2, 326, 85, 205, 187, 160, 118, 241, 95, 41, 277, 174, 310, 248, 108, 112, 133, 116, 324, 157, 274, 49, 71, 325, 60, 305, 222, 239, 284, 269, 30, 178, 106, 111, 144, 317, 235, 207, 82, 312, 244, 181, 199, 47, 170, 252, 251, 328, 173, 67, 318, 92, 279, 56, 321, 10, 242, 267, 129, 134, 164, 297, 322, 198, 21, 287, 218, 224, 172, 5, 153, 87, 304, 51, 190, 196, 117, 308, 20, 91, 231, 238, 273, 1, 320, 149, 145, 275, 186, 83, 202, 63, 296, 234, 33, 217, 52, 211, 195, 228, 76, 4, 124, 97, 293, 138, 165, 65, 303, 48, 167, 280, 159, 39, 264, 311, 327, 15, 115, 319, 66, 265, 126, 313, 44, 281, 46, 229, 125, 292, 314, 290, 266, 14, 309, 212, 209, 130, 55, 282, 307, 268, 128, 158, 120, 156, 73, 257, 147, 150, 69, 236, 68, 256, 104, 215, 22, 225, 168, 315, 261, 88, 221, 50, 8, 136, 162, 132, 137, 295, 233, 270, 201, 185, 253, 58, 169, 61, 294, 194, 163, 102, 135, 166, 72, 298, 306, 142, 155, 29, 45, 250, 74, 19, 6, 278, 192, 245, 175, 98, 193, 34, 285, 189, 77, 16, 226, 100, 101, 26, 121, 17, 206, 176, 259, 53, 288, 219, 184, 299, 323, 316, 123, 249, 12, 213, 84, 141, 151, 260, 114, 197, 208, 96, 171, 107, 240, 258, 179, 191, 94, 227, 203, 272, 27, 90, 271, 113, 18, 300, 13, 57, 110, 89, 262, 188, 302, 223, 230, 243, 276, 139, 64, 214, 161, 35, 70, 78, 154, 148, 237, 9, 3, 59, 7, 75, 216, 152, 36, 38, 286, 131, 263, 180, 79, 62, 182, 37, 246, 11, 254, 31, 183, 122, 54, 140, 99, 86, 32, 289, 81, 301, 40, 143, 255, 119, 109, 28, 220, 105, 210, 200, 204, 291, 127, 43, 93, 283, 103, 24, 247, 23, 177, 146, 232, 25, 42, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.45", "10 0.44", "11 0.28", "12 0.29", "13 0.3", "14 0.58", "16 0.66", "17 0.57", "18 0.27", "19 -0.14", "2 -0.57", "20 0.66", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.65", "30 0.37", "35 0.5", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.5", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.59", "9 -0.65" } }, { 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 { 68, 10, -1 } }, { 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 { "12", "1 18 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 3 4 16 anion", "3 6 7 20 anion", "6 19 21 22 23 24 25 rings", "7 1 8 10 11 12 13 14 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }