PC-Compounds ::= { { id { id cid 53316539 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { o, o, n, n, n, c, c, c, c, c, c, c, c, c, 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 30, 33, 32, 34, 12, 14, 47, 11, 17, 23, 26, 62, 7, 11, 12, 8, 35, 36, 9, 37, 38, 10, 39, 40, 11, 41, 42, 13, 17, 21, 15, 43, 44, 16, 45, 46, 18, 48, 49, 22, 19, 50, 51, 20, 52, 53, 23, 54, 55, 24, 56, 25, 57, 58, 59, 25, 60, 61, 27, 63, 64, 28, 29, 30, 65, 31, 66, 32, 32, 67, 68, 69, 70, 71, 72, 73 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 55921, 10, -4 }, { 74512, 10, -4 }, { -33785, 10, -4 }, { -61799, 10, -4 }, { 43939, 10, -4 }, { -41807, 10, -4 }, { -30607, 10, -4 }, { -2838, 10, -3 }, { -4167, 10, -3 }, { -50605, 10, -4 }, { -51459, 10, -4 }, { -43217, 10, -4 }, { -53838, 10, -4 }, { -35454, 10, -4 }, { -23797, 10, -4 }, { -10296, 10, -4 }, { -63017, 10, -4 }, { 1133, 10, -4 }, { 14599, 10, -4 }, { 26048, 10, -4 }, { -55425, 10, -4 }, { -73579, 10, -4 }, { 39684, 10, -4 }, { -66078, 10, -4 }, { -75167, 10, -4 }, { 57248, 10, -4 }, { 61829, 10, -4 }, { 56744, 10, -4 }, { 71153, 10, -4 }, { 6098, 10, -3 }, { 7539, 10, -3 }, { 70304, 10, -4 }, { 46437, 10, -4 }, { 84059, 10, -4 }, { -32997, 10, -4 }, { -21184, 10, -4 }, { -21747, 10, -4 }, { -23362, 10, -4 }, { -39968, 10, -4 }, { -46672, 10, -4 }, { -46673, 10, -4 }, { -60656, 10, -4 }, { -36152, 10, -4 }, { -44773, 10, -4 }, { -23513, 10, -4 }, { -25529, 10, -4 }, { -29426, 10, -4 }, { -8371, 10, -4 }, { -10545, 10, -4 }, { -741, 10, -4 }, { 1471, 10, -4 }, { 16327, 10, -4 }, { 14322, 10, -4 }, { 23949, 10, -4 }, { 26499, 10, -4 }, { -4851, 10, -3 }, { -80838, 10, -4 }, { 39219, 10, -4 }, { 47019, 10, -4 }, { -67273, 10, -4 }, { -83512, 10, -4 }, { 43965, 10, -4 }, { 64475, 10, -4 }, { 57389, 10, -4 }, { 49529, 10, -4 }, { 75176, 10, -4 }, { 82643, 10, -4 }, { 50867, 10, -4 }, { 43487, 10, -4 }, { 3734, 10, -3 }, { 86275, 10, -4 }, { 93496, 10, -4 }, { 79971, 10, -4 } }, y { { 29258, 10, -4 }, { 28216, 10, -4 }, { -11277, 10, -4 }, { 199, 10, -2 }, { -23388, 10, -4 }, { 9248, 10, -4 }, { 8498, 10, -4 }, { 21615, 10, -4 }, { 27399, 10, -4 }, { 30571, 10, -4 }, { 19283, 10, -4 }, { -675, 10, -4 }, { -288, 10, -4 }, { -23371, 10, -4 }, { -32894, 10, -4 }, { -26907, 10, -4 }, { 1033, 10, -3 }, { -36753, 10, -4 }, { -3091, 10, -3 }, { -4067, 10, -3 }, { -1014, 10, -3 }, { 10744, 10, -4 }, { -35658, 10, -4 }, { -9497, 10, -4 }, { 967, 10, -4 }, { -19453, 10, -4 }, { -6749, 10, -4 }, { 5546, 10, -4 }, { -7274, 10, -4 }, { 17315, 10, -4 }, { 4496, 10, -4 }, { 16791, 10, -4 }, { 28915, 10, -4 }, { 26811, 10, -4 }, { 651, 10, -4 }, { 579, 10, -3 }, { 19887, 10, -4 }, { 28854, 10, -4 }, { 36508, 10, -4 }, { 20207, 10, -4 }, { 39367, 10, -4 }, { 3311, 10, -3 }, { -213, 10, -2 }, { -28358, 10, -4 }, { -35582, 10, -4 }, { -42168, 10, -4 }, { -12248, 10, -4 }, { -17682, 10, -4 }, { -24242, 10, -4 }, { -46077, 10, -4 }, { -39263, 10, -4 }, { -21465, 10, -4 }, { -28618, 10, -4 }, { -50236, 10, -4 }, { -42739, 10, -4 }, { -1846, 10, -3 }, { 18838, 10, -4 }, { -34058, 10, -4 }, { -43611, 10, -4 }, { -17118, 10, -4 }, { 1558, 10, -4 }, { -24861, 10, -4 }, { -27459, 10, -4 }, { -17889, 10, -4 }, { 5323, 10, -4 }, { -16789, 10, -4 }, { 3326, 10, -4 }, { 25026, 10, -4 }, { 39266, 10, -4 }, { 23527, 10, -4 }, { 36874, 10, -4 }, { 22622, 10, -4 }, { 21146, 10, -4 } }, z { { -4119, 10, -4 }, { 16516, 10, -4 }, { 1787, 10, -4 }, { 42, 10, -4 }, { -4184, 10, -4 }, { -8399, 10, -4 }, { -18407, 10, -4 }, { -25925, 10, -4 }, { -30642, 10, -4 }, { -18672, 10, -4 }, { -8738, 10, -4 }, { 1305, 10, -4 }, { 10421, 10, -4 }, { -5564, 10, -4 }, { -303, 10, -3 }, { -7096, 10, -4 }, { 942, 10, -3 }, { -4526, 10, -4 }, { -8859, 10, -4 }, { -5993, 10, -4 }, { 2032, 10, -3 }, { 1848, 10, -3 }, { -10813, 10, -4 }, { 29254, 10, -4 }, { 28331, 10, -4 }, { -859, 10, -3 }, { -1935, 10, -4 }, { -6125, 10, -4 }, { 8427, 10, -4 }, { 49, 10, -4 }, { 14599, 10, -4 }, { 1041, 10, -3 }, { -14767, 10, -4 }, { 27021, 10, -4 }, { -25688, 10, -4 }, { -13501, 10, -4 }, { -34474, 10, -4 }, { -19378, 10, -4 }, { -36488, 10, -4 }, { -37251, 10, -4 }, { -13425, 10, -4 }, { -22234, 10, -4 }, { -16302, 10, -4 }, { -2652, 10, -4 }, { 7606, 10, -4 }, { -8622, 10, -4 }, { 10927, 10, -4 }, { -1497, 10, -4 }, { -17733, 10, -4 }, { -9988, 10, -4 }, { 6146, 10, -4 }, { -3566, 10, -4 }, { -1958, 10, -3 }, { -1094, 10, -3 }, { 4774, 10, -4 }, { 21359, 10, -4 }, { 17958, 10, -4 }, { -21655, 10, -4 }, { -8993, 10, -4 }, { 36893, 10, -4 }, { 35257, 10, -4 }, { 5909, 10, -4 }, { -654, 10, -3 }, { -19456, 10, -4 }, { -14225, 10, -4 }, { 11802, 10, -4 }, { 22576, 10, -4 }, { -23999, 10, -4 }, { -16784, 10, -4 }, { -11903, 10, -4 }, { 30727, 10, -4 }, { 23364, 10, -4 }, { 35457, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8BBB00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1054604, 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 { 60955, 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 { "10930396 42 17676209074888211587", "11399510 152 17604719850008584195", "12061779 8 16774079587748685340", "12559415 180 18271519910036023456", "12975358 362 18341061726273034641", "14017578 170 18130216181528591807", "14904525 67 18056203466758756681", "15150948 74 18342736351301431633", "15328684 2 15502668043879171830", "15530120 55 14332256732606092792", "17686467 74 18408892858909352787", "19302320 297 18408609163080511202", "19309040 13 17561083618453115206", "20691028 202 18201725028568850691", "21792965 2 16663769000448095651", "23569914 2 17462532080177375695", "2748736 6 18272642468336457086", "3610482 184 16056593202208802799", "397638 26 18409442588298587776", "50742298 180 17894347783365457232", "5109719 28 18409737244324474314", "56611832 84 17898041008827571513", "6176135 31 18336550520785700820" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67302, 10, -2 }, { 2887, 10, -2 }, { 529, 10, -2 }, { 277, 10, -2 }, { 2811, 10, -2 }, { 281, 10, -2 }, { -88, 10, -2 }, { -1967, 10, -2 }, { -2021, 10, -2 }, { 52, 10, -1 }, { 261, 10, -2 }, { -393, 10, -2 }, { -213, 10, -2 }, { 668, 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 { 141679, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3781, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 37, 142, 81, 169, 69, 6, 140, 205, 61, 116, 179, 89, 144, 197, 20, 128, 40, 121, 9, 188, 200, 65, 29, 102, 17, 130, 119, 74, 7, 160, 170, 51, 5, 109, 161, 149, 139, 78, 96, 195, 28, 134, 73, 16, 196, 12, 59, 101, 164, 127, 178, 33, 77, 11, 103, 198, 105, 36, 193, 25, 174, 86, 90, 106, 137, 114, 39, 187, 131, 41, 147, 158, 129, 98, 175, 150, 151, 22, 146, 166, 66, 162, 117, 120, 47, 42, 183, 48, 122, 192, 204, 94, 38, 92, 132, 10, 171, 206, 58, 165, 199, 62, 157, 75, 68, 79, 85, 72, 176, 190, 173, 135, 82, 53, 52, 30, 2, 189, 159, 50, 15, 95, 97, 155, 145, 44, 26, 154, 153, 93, 156, 168, 8, 100, 107, 83, 118, 148, 182, 108, 67, 80, 177, 14, 184, 125, 27, 203, 123, 34, 141, 55, 13, 24, 32, 163, 19, 87, 57, 88, 54, 70, 152, 180, 31, 143, 43, 91, 112, 18, 64, 23, 110, 167, 76, 1, 56, 191, 194, 113, 3, 35, 71, 111, 49, 138, 63, 99, 46, 126, 124, 133, 45, 104, 21, 60, 181, 84, 172, 202, 136, 186, 115, 201, 185 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.36", "10 0.14", "11 0.17", "12 0.1", "14 0.37", "17 0.31", "2 -0.36", "21 -0.15", "22 -0.15", "23 0.27", "24 -0.15", "25 -0.15", "26 0.41", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.87", "30 0.08", "31 -0.15", "32 0.08", "33 0.28", "34 0.28", "4 -0.62", "47 0.4", "5 -0.9", "56 0.15", "57 0.15", "6 -0.14", "60 0.15", "61 0.15", "62 0.36", "65 0.15", "66 0.15", "67 0.15", "7 0.14" } }, { 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 { 138, 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 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 5 donor", "5 15 16 18 19 20 hydrophobe", "6 13 17 21 22 24 25 rings", "6 27 28 29 30 31 32 rings", "6 4 6 11 12 13 17 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }