PC-Compounds ::= { { id { id cid 5469424 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 25 }, aid2 { 9, 25, 12, 39, 15, 17, 24, 43, 7, 10, 11, 9, 26, 15, 17, 27, 28, 12, 14, 29, 16, 30, 14, 18, 20, 21, 31, 16, 32, 19, 19, 33, 34, 22, 35, 23, 36, 24, 37, 24, 38, 40, 41, 42 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 6, lbottom 30, right 16, rtop 32, rbottom 15, parity opposite, type planar }, planar { left 18, ltop 13, lbottom 33, right 19, rtop 34, rbottom 17, parity opposite, type planar } }, 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 }, conformers { { x { { -6267, 10, -3 }, { -8346, 10, -3 }, { -464, 10, -3 }, { 17324, 10, -4 }, { 92944, 10, -4 }, { -4461, 10, -3 }, { -47093, 10, -4 }, { 5396, 10, -4 }, { -60193, 10, -4 }, { -54865, 10, -4 }, { -30774, 10, -4 }, { -70628, 10, -4 }, { 55658, 10, -4 }, { -67963, 10, -4 }, { -6225, 10, -4 }, { -19828, 10, -4 }, { 17822, 10, -4 }, { 42362, 10, -4 }, { 30781, 10, -4 }, { 56695, 10, -4 }, { 66865, 10, -4 }, { 69284, 10, -4 }, { 79456, 10, -4 }, { 80665, 10, -4 }, { -62305, 10, -4 }, { -39267, 10, -4 }, { 7795, 10, -4 }, { 2372, 10, -4 }, { -52949, 10, -4 }, { -29803, 10, -4 }, { -76047, 10, -4 }, { -20177, 10, -4 }, { 42385, 10, -4 }, { 30154, 10, -4 }, { 48144, 10, -4 }, { 66086, 10, -4 }, { 70101, 10, -4 }, { 88284, 10, -4 }, { -83542, 10, -4 }, { -69592, 10, -4 }, { -52258, 10, -4 }, { -64852, 10, -4 }, { 91911, 10, -4 } }, y { { -24219, 10, -4 }, { -611, 10, -3 }, { 22333, 10, -4 }, { 17859, 10, -4 }, { -1484, 10, -3 }, { 7393, 10, -4 }, { -623, 10, -3 }, { 1398, 10, -4 }, { -10829, 10, -4 }, { 16543, 10, -4 }, { 12257, 10, -4 }, { -1741, 10, -4 }, { 927, 10, -4 }, { 11944, 10, -4 }, { 10731, 10, -4 }, { 4799, 10, -4 }, { 7985, 10, -4 }, { 656, 10, -3 }, { 1433, 10, -4 }, { -12281, 10, -4 }, { 8961, 10, -4 }, { -17604, 10, -4 }, { 3641, 10, -4 }, { -9644, 10, -4 }, { -31264, 10, -4 }, { -1359, 10, -3 }, { -3497, 10, -4 }, { -6278, 10, -4 }, { 27234, 10, -4 }, { 22713, 10, -4 }, { 19073, 10, -4 }, { -5578, 10, -4 }, { 15571, 10, -4 }, { -7356, 10, -4 }, { -189, 10, -2 }, { 19331, 10, -4 }, { -2798, 10, -3 }, { 9892, 10, -4 }, { -15793, 10, -4 }, { -27128, 10, -4 }, { -30849, 10, -4 }, { -41721, 10, -4 }, { -24133, 10, -4 } }, z { { -2225, 10, -4 }, { 1301, 10, -4 }, { -7432, 10, -4 }, { 11982, 10, -4 }, { -5571, 10, -4 }, { -2728, 10, -4 }, { -3161, 10, -4 }, { -965, 10, -4 }, { -1811, 10, -4 }, { -982, 10, -4 }, { -4165, 10, -4 }, { -44, 10, -4 }, { 2676, 10, -4 }, { 369, 10, -4 }, { -3722, 10, -4 }, { -2098, 10, -4 }, { 4691, 10, -4 }, { 5616, 10, -4 }, { 1224, 10, -4 }, { -1368, 10, -4 }, { 4015, 10, -4 }, { -4151, 10, -4 }, { 1232, 10, -4 }, { -2852, 10, -4 }, { 1017, 10, -3 }, { -4743, 10, -4 }, { -10471, 10, -4 }, { 6248, 10, -4 }, { -624, 10, -4 }, { -6999, 10, -4 }, { 1748, 10, -4 }, { 991, 10, -4 }, { 11706, 10, -4 }, { -5078, 10, -4 }, { -2305, 10, -4 }, { 7171, 10, -4 }, { -7279, 10, -4 }, { 2258, 10, -4 }, { 382, 10, -4 }, { 17213, 10, -4 }, { 14496, 10, -4 }, { 8243, 10, -4 }, { -8253, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "005374F000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 765263, 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 { 40597, 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 { "10087517 78 11167946861996365539", "10299344 5 18409167701458746348", "11315181 36 18413108364687887385", "11524674 6 16917063373916809495", "11991303 11 14562540603974350216", "12091667 2 16877941621056883685", "13533116 47 12319467563251893372", "1361 4 18262515893109104434", "13673619 4 18412542106987435072", "13685833 64 18272087193388951208", "13885169 127 18412825750838032881", "13914758 101 10519989270626471724", "13968360 50 13912314664900094856", "14118638 360 15502647158012379860", "14142895 15 18261396715395565100", "14178184 131 18059009617928009823", "14251764 18 17988922275484972564", "14251764 46 16732704935104251665", "14344974 204 18128536166453622103", "14556957 393 15140966101989530863", "14598715 104 8430316792500137550", "14729087 3 9727636102725787655", "14933364 13 18341891887927720144", "15183329 4 16805321098112680914", "15352257 5 18411136926620946110", "15419008 91 18265592382161990484", "15510794 2 18344143695988052446", "15716309 27 18202561787008258797", "18335252 98 18412262831692739332", "18608769 82 18411416211111296094", "18643901 69 18261112958740901405", "19301679 30 16844739608535102036", "19841028 212 18266458707990006778", "20157964 124 12035727588335125728", "20281389 69 10519990365589969707", "21150785 3 16081088173337582414", "21267235 1 18410012134757637093", "21360443 120 17022900134118844955", "21623969 137 17917996066248664174", "21781051 124 18130518491744823334", "23081809 10 15936678273170027048", "232437 2 18342738525430316583", "23424782 7 18408602595980381696", "23559900 14 18192144014248665001", "246663 6 18413390925768662100", "249057 3 16081095895920895724", "3178227 256 17418092135613120240", "33532 11 18412542081591781446", "4107672 100 18041273254300221781", "444735 82 9583221861190529346", "4625314 4 18334292067561525069", "5385378 56 13182749126010391772", "54039377 194 17967540103926502331", "58083652 198 16200142214324871961", "5937810 71 12035714394064009927", "5969126 39 16588015801874321301", "636775 8 18342464712649025062", "67123 10 18410011044774654948", "999808 66 18413109480814823391" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 3088, 10, -2 }, { 223, 10, -2 }, { 78, 10, -2 }, { 207, 10, -1 }, { 132, 10, -2 }, { -8, 10, -2 }, { 145, 10, -1 }, { 9, 10, -1 }, { -308, 10, -2 }, { -23, 10, -2 }, { 8, 10, -2 }, { 2, 10, -2 }, { 172, 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 { 1029195, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2704, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 93, 94, 175, 206, 282, 248, 15, 211, 83, 185, 221, 331, 3, 280, 61, 338, 133, 47, 314, 97, 7, 88, 157, 105, 106, 196, 247, 352, 262, 323, 121, 32, 87, 144, 306, 99, 68, 276, 39, 75, 90, 353, 236, 96, 95, 145, 63, 188, 42, 346, 224, 116, 312, 337, 308, 44, 109, 4, 100, 166, 25, 350, 17, 195, 348, 190, 322, 131, 217, 239, 2, 287, 91, 186, 279, 92, 146, 45, 201, 77, 118, 303, 126, 256, 49, 108, 192, 317, 89, 305, 64, 13, 291, 176, 204, 82, 335, 54, 340, 232, 234, 65, 242, 214, 20, 142, 114, 141, 290, 129, 304, 283, 122, 117, 46, 138, 347, 5, 110, 178, 285, 336, 115, 104, 150, 169, 202, 327, 120, 43, 250, 164, 246, 14, 351, 79, 98, 35, 50, 208, 332, 139, 163, 187, 318, 233, 6, 218, 258, 241, 86, 62, 148, 51, 112, 213, 268, 342, 183, 135, 66, 101, 173, 199, 339, 329, 263, 124, 53, 171, 70, 300, 26, 293, 29, 222, 147, 298, 227, 309, 153, 228, 111, 271, 297, 251, 162, 31, 286, 56, 134, 41, 275, 140, 207, 333, 58, 274, 184, 189, 179, 149, 174, 113, 181, 265, 321, 319, 76, 284, 165, 311, 193, 132, 119, 167, 320, 48, 230, 212, 137, 269, 197, 310, 107, 9, 154, 215, 123, 237, 40, 210, 354, 125, 11, 299, 330, 334, 252, 235, 59, 292, 84, 136, 81, 102, 36, 155, 249, 343, 288, 74, 296, 231, 253, 301, 85, 180, 128, 255, 243, 191, 266, 259, 260, 302, 151, 52, 182, 161, 12, 73, 289, 223, 156, 177, 130, 345, 225, 78, 344, 143, 71, 67, 33, 316, 307, 158, 168, 324, 261, 219, 57, 341, 30, 55, 194, 60, 216, 272, 264, 203, 72, 294, 22, 172, 21, 326, 278, 127, 16, 257, 267, 23, 349, 273, 229, 254, 24, 28, 240, 315, 170, 226, 270, 198, 244, 328, 159, 10, 220, 27, 281, 200, 37, 325, 313, 245, 34, 80, 18, 277, 103, 19, 160, 69, 205, 152, 295, 209, 38, 8, 238 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.36", "10 -0.15", "11 -0.18", "12 0.08", "13 0.03", "14 -0.15", "15 0.49", "16 -0.14", "17 0.49", "18 -0.18", "19 -0.14", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 0.28", "26 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.57", "43 0.45", "5 -0.53", "6 0.03", "7 -0.15", "8 0.12", "9 0.08" } }, { 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 8 anion", "6 13 20 21 22 23 24 rings", "6 6 7 9 10 12 14 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 79 } } }