PC-Compounds ::= { { id { id cid 3202937 }, 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 }, element { s, f, o, o, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 24, 31, 26, 12, 16, 7, 12, 41, 13, 15, 16, 8, 9, 32, 10, 33, 34, 11, 35, 36, 11, 37, 38, 39, 40, 13, 14, 42, 17, 18, 20, 21, 19, 22, 43, 23, 44, 24, 45, 46, 26, 47, 27, 48, 25, 49, 25, 50, 29, 51, 28, 28, 52, 53, 30, 54, 31, 55, 56 }, order { single, single, 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, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 6, top 12, bottom 14, below 42, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -48768, 10, -4 }, { -11774, 10, -4 }, { 6468, 10, -4 }, { -12937, 10, -4 }, { 25159, 10, -4 }, { -6477, 10, -4 }, { 32206, 10, -4 }, { 41907, 10, -4 }, { 41358, 10, -4 }, { 54539, 10, -4 }, { 5397, 10, -3 }, { 12766, 10, -4 }, { 7886, 10, -4 }, { 12362, 10, -4 }, { -12401, 10, -4 }, { -1521, 10, -3 }, { 1463, 10, -3 }, { 1423, 10, -3 }, { -2847, 10, -3 }, { -9197, 10, -4 }, { -21253, 10, -4 }, { 18764, 10, -4 }, { 18365, 10, -4 }, { -33499, 10, -4 }, { 20632, 10, -4 }, { -14848, 10, -4 }, { -26904, 10, -4 }, { -23701, 10, -4 }, { -27348, 10, -4 }, { -35274, 10, -4 }, { -47181, 10, -4 }, { 2483, 10, -3 }, { 37999, 10, -4 }, { 44293, 10, -4 }, { 43904, 10, -4 }, { 36921, 10, -4 }, { 54741, 10, -4 }, { 63543, 10, -4 }, { 62902, 10, -4 }, { 53375, 10, -4 }, { 29851, 10, -4 }, { 12256, 10, -4 }, { 13191, 10, -4 }, { 12635, 10, -4 }, { -27291, 10, -4 }, { -35683, 10, -4 }, { -2363, 10, -4 }, { -23773, 10, -4 }, { 20524, 10, -4 }, { 19829, 10, -4 }, { 23852, 10, -4 }, { -33783, 10, -4 }, { -28096, 10, -4 }, { -17653, 10, -4 }, { -32393, 10, -4 }, { -55024, 10, -4 } }, y { { 2297, 10, -3 }, { -47209, 10, -4 }, { 12629, 10, -4 }, { 16416, 10, -4 }, { -116, 10, -3 }, { -5464, 10, -4 }, { 4736, 10, -4 }, { 15584, 10, -4 }, { -534, 10, -3 }, { 8084, 10, -4 }, { -5514, 10, -4 }, { 3303, 10, -4 }, { -4402, 10, -4 }, { 2092, 10, -4 }, { -18771, 10, -4 }, { 585, 10, -3 }, { -5726, 10, -4 }, { 15904, 10, -4 }, { 3934, 10, -4 }, { -26799, 10, -4 }, { -23436, 10, -4 }, { 267, 10, -4 }, { 21895, 10, -4 }, { 16978, 10, -4 }, { 14076, 10, -4 }, { -39493, 10, -4 }, { -36128, 10, -4 }, { -44158, 10, -4 }, { 25324, 10, -4 }, { 3679, 10, -3 }, { 36772, 10, -4 }, { 8775, 10, -4 }, { 21838, 10, -4 }, { 22147, 10, -4 }, { -1791, 10, -4 }, { -15302, 10, -4 }, { 6692, 10, -4 }, { 13675, 10, -4 }, { -7376, 10, -4 }, { -13497, 10, -4 }, { -8514, 10, -4 }, { -14476, 10, -4 }, { -16493, 10, -4 }, { 22406, 10, -4 }, { -2964, 10, -4 }, { -382, 10, -4 }, { -23276, 10, -4 }, { -17318, 10, -4 }, { -582, 10, -3 }, { 32648, 10, -4 }, { 18743, 10, -4 }, { -39768, 10, -4 }, { -54042, 10, -4 }, { 23337, 10, -4 }, { 44647, 10, -4 }, { 44201, 10, -4 } }, z { { -3158, 10, -4 }, { -19485, 10, -4 }, { -11877, 10, -4 }, { 10878, 10, -4 }, { -11349, 10, -4 }, { 4499, 10, -4 }, { -22465, 10, -4 }, { -17939, 10, -4 }, { -29302, 10, -4 }, { -13745, 10, -4 }, { -20711, 10, -4 }, { -6925, 10, -4 }, { 5286, 10, -4 }, { 18174, 10, -4 }, { 3205, 10, -4 }, { 492, 10, -3 }, { 29502, 10, -4 }, { 18745, 10, -4 }, { -2413, 10, -4 }, { -7743, 10, -4 }, { 12922, 10, -4 }, { 414, 10, -2 }, { 30643, 10, -4 }, { -8076, 10, -4 }, { 41971, 10, -4 }, { -8975, 10, -4 }, { 11691, 10, -4 }, { 743, 10, -4 }, { -17148, 10, -4 }, { -20096, 10, -4 }, { -1317, 10, -3 }, { -29484, 10, -4 }, { -9849, 10, -4 }, { -264, 10, -2 }, { -39365, 10, -4 }, { -30261, 10, -4 }, { -2875, 10, -4 }, { -16492, 10, -4 }, { -26759, 10, -4 }, { -13221, 10, -4 }, { -6141, 10, -4 }, { 4877, 10, -4 }, { 2919, 10, -3 }, { 10211, 10, -4 }, { -10842, 10, -4 }, { 461, 10, -3 }, { -15422, 10, -4 }, { 21546, 10, -4 }, { 50221, 10, -4 }, { 31092, 10, -4 }, { 51234, 10, -4 }, { 19266, 10, -4 }, { -215, 10, -4 }, { -21526, 10, -4 }, { -26958, 10, -4 }, { -13511, 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 "0030DF7900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 97115, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35524, 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 { "10165383 225 18196679353219759329", "10258939 38 17905332076404434120", "10721379 63 17328594921148393845", "10985338 15 18412824698914151313", "11049842 53 18118107087640185963", "11297750 10 17843685701560654358", "11578080 2 17914906558490955840", "11582403 64 17387434362110919052", "11763715 3 17610874048443062298", "12160290 23 18265881614418362683", "12293681 25 17629183094852498919", "12788726 201 15796851326302197400", "12977781 61 17272824701948139982", "13149001 5 17775000197952103270", "14022347 108 17757268554515544947", "15328829 1 17386265688603546872", "15775530 1 17843672507315112576", "15878777 1 13522647803559746154", "18681886 176 17897719864825474692", "19319366 153 17267538005270796985", "21716022 299 17336193667398264471", "23419403 2 17488190489618366504", "244849 19 17632289133427385737", "394222 165 17241613810026150392" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61284, 10, -2 }, { 882, 10, -2 }, { 528, 10, -2 }, { 406, 10, -2 }, { 37, 10, -1 }, { 563, 10, -2 }, { -47, 10, -1 }, { -803, 10, -2 }, { 739, 10, -2 }, { -907, 10, -2 }, { 273, 10, -2 }, { 604, 10, -2 }, { -103, 10, -2 }, { 138, 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 { 1307449, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3418, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 243, 164, 290, 73, 215, 76, 125, 168, 285, 207, 136, 96, 100, 256, 5, 113, 103, 195, 126, 209, 161, 152, 115, 180, 185, 85, 242, 262, 147, 198, 58, 274, 19, 111, 137, 246, 186, 151, 78, 178, 104, 231, 33, 234, 205, 68, 271, 124, 255, 112, 167, 122, 97, 233, 27, 283, 192, 153, 183, 145, 269, 220, 259, 289, 81, 266, 237, 56, 191, 179, 25, 144, 210, 199, 28, 155, 92, 54, 107, 42, 174, 232, 282, 219, 23, 270, 14, 143, 239, 175, 127, 288, 99, 214, 163, 268, 189, 181, 156, 30, 108, 7, 132, 160, 222, 224, 106, 40, 94, 109, 221, 129, 247, 120, 204, 34, 275, 277, 216, 135, 228, 217, 193, 206, 281, 261, 172, 169, 101, 74, 249, 157, 194, 57, 213, 79, 102, 258, 51, 131, 154, 267, 223, 241, 139, 41, 71, 123, 236, 148, 82, 212, 182, 84, 227, 171, 117, 196, 254, 225, 250, 146, 86, 119, 90, 252, 257, 286, 240, 116, 62, 50, 95, 211, 149, 53, 260, 287, 87, 197, 48, 184, 142, 200, 202, 46, 176, 140, 130, 229, 159, 18, 158, 162, 279, 173, 39, 128, 4, 80, 69, 121, 245, 230, 284, 91, 66, 11, 38, 263, 251, 52, 32, 45, 201, 43, 188, 218, 203, 89, 226, 31, 141, 20, 3, 265, 26, 8, 93, 133, 187, 6, 77, 208, 110, 72, 59, 138, 98, 134, 244, 61, 150, 12, 55, 75, 248, 291, 273, 235, 177, 10, 165, 170, 278, 60, 17, 16, 9, 118, 105, 37, 280, 36, 2, 114, 272, 70, 166, 276, 49, 83, 67, 190, 24, 47, 22, 238, 253, 63, 264, 35, 15, 64, 21, 29, 88, 65, 13, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "12 0.57", "13 0.5", "14 -0.14", "15 0.12", "16 0.57", "17 -0.15", "18 -0.15", "19 0.24", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 0.19", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.11", "4 -0.57", "41 0.37", "43 0.15", "44 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.48", "7 0.3" } }, { 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 { 1, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "5 1 24 29 30 31 rings", "5 7 8 9 10 11 rings", "6 14 17 18 22 23 25 rings", "6 15 20 21 26 27 28 rings" } } }, count { heavy-atom 31, 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 2 } } }