PC-Compounds ::= { { id { id cid 19139430 }, 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 }, element { n, n, n, 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, 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, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 10, 11, 14, 14, 21, 15, 44, 45, 18, 21, 18, 23, 48, 23, 27, 8, 9, 12, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 13, 38, 39, 16, 17, 15, 18, 19, 40, 20, 41, 22, 42, 22, 43, 46, 47, 24, 25, 26, 28, 49, 50, 51, 52, 28, 53, 54 }, order { single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -813, 10, -3 }, { 8405, 10, -4 }, { 111, 10, -2 }, { 31535, 10, -4 }, { 3785, 10, -3 }, { 58112, 10, -4 }, { -36325, 10, -4 }, { -28056, 10, -4 }, { -27262, 10, -4 }, { -16174, 10, -4 }, { -1534, 10, -3 }, { -47933, 10, -4 }, { -59383, 10, -4 }, { 5331, 10, -4 }, { 14672, 10, -4 }, { -59948, 10, -4 }, { -69433, 10, -4 }, { 27751, 10, -4 }, { -70565, 10, -4 }, { -8005, 10, -3 }, { 21499, 10, -4 }, { -80617, 10, -4 }, { 51764, 10, -4 }, { 58146, 10, -4 }, { 71929, 10, -4 }, { 50802, 10, -4 }, { 71507, 10, -4 }, { 78813, 10, -4 }, { -40245, 10, -4 }, { -24368, 10, -4 }, { -3411, 10, -3 }, { -3294, 10, -3 }, { -23577, 10, -4 }, { -10143, 10, -4 }, { -19681, 10, -4 }, { -18737, 10, -4 }, { -8687, 10, -4 }, { -44692, 10, -4 }, { -51635, 10, -4 }, { -52254, 10, -4 }, { -69095, 10, -4 }, { -7102, 10, -3 }, { -87873, 10, -4 }, { 17719, 10, -4 }, { 1363, 10, -4 }, { 24252, 10, -4 }, { -88885, 10, -4 }, { 34752, 10, -4 }, { 7745, 10, -3 }, { 46843, 10, -4 }, { 42565, 10, -4 }, { 57323, 10, -4 }, { 76402, 10, -4 }, { 89556, 10, -4 } }, y { { 8898, 10, -4 }, { 22177, 10, -4 }, { -9604, 10, -4 }, { 15465, 10, -4 }, { -452, 10, -3 }, { 7253, 10, -4 }, { 4918, 10, -4 }, { -5362, 10, -4 }, { 12332, 10, -4 }, { 1188, 10, -4 }, { 188, 10, -2 }, { -1824, 10, -4 }, { -4715, 10, -4 }, { 11081, 10, -4 }, { 1838, 10, -4 }, { -16887, 10, -4 }, { 4779, 10, -4 }, { 4574, 10, -4 }, { -19564, 10, -4 }, { 21, 10, -2 }, { 23725, 10, -4 }, { -1007, 10, -3 }, { -4643, 10, -4 }, { -16922, 10, -4 }, { -16995, 10, -4 }, { -29848, 10, -4 }, { 6785, 10, -4 }, { -4958, 10, -4 }, { 12339, 10, -4 }, { -13135, 10, -4 }, { -10356, 10, -4 }, { 20077, 10, -4 }, { 5309, 10, -4 }, { -6674, 10, -4 }, { 7834, 10, -4 }, { 27014, 10, -4 }, { 23092, 10, -4 }, { -11048, 10, -4 }, { 4665, 10, -4 }, { -24427, 10, -4 }, { 1431, 10, -3 }, { -2905, 10, -3 }, { 9493, 10, -4 }, { -16923, 10, -4 }, { -11095, 10, -4 }, { 32553, 10, -4 }, { -12157, 10, -4 }, { -11457, 10, -4 }, { -26333, 10, -4 }, { -31146, 10, -4 }, { -30283, 10, -4 }, { -38398, 10, -4 }, { 16439, 10, -4 }, { -4773, 10, -4 } }, z { { 1529, 10, -4 }, { -8675, 10, -4 }, { 9882, 10, -4 }, { -789, 10, -3 }, { 3144, 10, -4 }, { 327, 10, -4 }, { 6768, 10, -4 }, { -1023, 10, -4 }, { 16646, 10, -4 }, { -8046, 10, -4 }, { 9596, 10, -4 }, { 1404, 10, -3 }, { 4723, 10, -4 }, { -1642, 10, -4 }, { 2565, 10, -4 }, { -2067, 10, -4 }, { 2868, 10, -4 }, { -882, 10, -4 }, { -10709, 10, -4 }, { -5772, 10, -4 }, { -11411, 10, -4 }, { -12561, 10, -4 }, { 1298, 10, -4 }, { 582, 10, -4 }, { -1247, 10, -4 }, { 1695, 10, -4 }, { -1446, 10, -4 }, { -2289, 10, -4 }, { -332, 10, -4 }, { 5796, 10, -4 }, { -8647, 10, -4 }, { 21937, 10, -4 }, { 2424, 10, -3 }, { -12758, 10, -4 }, { -16041, 10, -4 }, { 3166, 10, -4 }, { 17188, 10, -4 }, { 19031, 10, -4 }, { 22092, 10, -4 }, { -646, 10, -4 }, { 808, 10, -3 }, { -15978, 10, -4 }, { -7219, 10, -4 }, { 11969, 10, -4 }, { 12203, 10, -4 }, { -17048, 10, -4 }, { -19287, 10, -4 }, { 9848, 10, -4 }, { -1869, 10, -4 }, { 11821, 10, -4 }, { -5509, 10, -4 }, { -407, 10, -4 }, { -22, 10, -2 }, { -3715, 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 "01240B6600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1145393, 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 { 55972, 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 15051727607959334250", "10299344 5 18201720647886513018", "10391435 84 18260828258423418162", "10429389 143 14201410404390364494", "106641 1 15626220234306587728", "10670039 82 15213290912266302965", "11135609 99 18200875187732158631", "11315181 36 17988646311826638939", "11386260 185 17095803338587354717", "11646440 116 13470689247855306866", "12166972 35 18412544331638063441", "12236239 1 18342179963968380681", "12592606 108 18410852192381262567", "12623949 98 18128548059650035598", "12643181 29 17748827444808711259", "12838862 33 17967521407305998562", "13008946 170 18195526115683567132", "13073987 5 14548473383557651799", "13533116 47 18412266164054916688", "13540713 4 14116139870819121417", "13685833 64 18334296457370983500", "13885169 127 18335420132675067269", "13914758 101 18260829272505223697", "14068700 675 18343585140156206937", "14251764 18 18060421321873943302", "1454969 45 18411984646033613198", "15183329 4 17458619021990643433", "15188451 53 18202846539060853529", "15198563 99 17095805400366803244", "15320294 125 17774716554760987295", "15357212 105 13900467521926993682", "15461852 350 17846784005295223037", "15690457 1 18202280307678655982", "15849732 13 18342737424842542262", "16120349 18 18339921619315898888", "16126227 98 9151163260469383517", "16728433 281 15938071312359375229", "1768 124 18202566151143912038", "18608769 82 10663808685948611853", "18681886 176 18341044198774581233", "19841028 212 18262514797818714578", "20028762 73 18342460318164803550", "21267235 1 18334582334235699848", "21583282 1 17751373982621388348", "21585482 111 10087380914684009723", "21792961 116 17022895714855335522", "22224240 67 17561362885647355542", "23389318 12 18409735088577608404", "23522609 53 18054542233148406896", "23559900 14 17822578321334678857", "23576562 1 16806462476797205255", "249057 25 18272103702848254657", "249057 3 17676489475642809683", "3004659 81 18334289890466176057", "3014063 24 18411700971906708726", "335352 9 18260269667608477206", "3633792 109 18260265235735055617", "4340502 62 14333412246275472300", "437815 12 17967533480412069109", "445580 37 14562522960786917223", "5385378 56 11815904435890588140", "57035037 87 13623822674237973606", "59682541 35 15841546384225391202", "5969126 39 18187079529740118989", "6126387 218 18410853244379146665", "96874 4 18343015597364507063", "9689198 14 8070031086195560233", "9953998 17 12751238126047584687" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54634, 10, -2 }, { 257, 10, -1 }, { 225, 10, -2 }, { 111, 10, -2 }, { 603, 10, -2 }, { 44, 10, -2 }, { 1, 10, -1 }, { 1365, 10, -2 }, { -413, 10, -2 }, { -175, 10, -2 }, { -32, 10, -2 }, { 136, 10, -2 }, { -23, 10, -2 }, { -188, 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 { 1176878, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2892, 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, 277, 151, 286, 41, 163, 168, 36, 209, 268, 245, 172, 265, 267, 290, 242, 64, 46, 274, 166, 283, 79, 173, 123, 107, 161, 213, 279, 292, 80, 129, 193, 22, 215, 171, 146, 197, 131, 222, 112, 241, 280, 227, 232, 169, 61, 206, 219, 211, 244, 180, 230, 155, 152, 218, 174, 74, 269, 229, 119, 164, 226, 284, 116, 156, 17, 98, 287, 195, 9, 235, 121, 147, 253, 89, 191, 142, 291, 30, 270, 51, 113, 83, 212, 59, 117, 260, 179, 262, 210, 81, 259, 13, 200, 201, 54, 216, 127, 138, 238, 93, 23, 128, 49, 34, 183, 162, 149, 29, 187, 223, 192, 181, 96, 94, 150, 33, 276, 35, 220, 234, 178, 126, 285, 57, 16, 145, 15, 251, 228, 252, 55, 70, 189, 254, 266, 103, 153, 26, 82, 278, 111, 6, 39, 2, 165, 167, 144, 137, 289, 217, 205, 78, 275, 196, 198, 282, 158, 281, 135, 38, 32, 148, 264, 97, 258, 104, 109, 293, 73, 95, 204, 160, 273, 272, 248, 45, 124, 56, 50, 133, 182, 143, 261, 58, 134, 237, 256, 221, 255, 240, 157, 11, 130, 4, 72, 69, 203, 108, 154, 188, 249, 77, 40, 208, 224, 207, 115, 91, 271, 139, 231, 66, 62, 7, 75, 76, 12, 175, 42, 214, 31, 246, 132, 202, 159, 247, 101, 194, 250, 86, 176, 8, 88, 199, 102, 233, 47, 67, 84, 106, 71, 110, 140, 37, 186, 185, 43, 19, 184, 20, 114, 92, 190, 239, 288, 100, 48, 120, 225, 21, 170, 99, 118, 177, 14, 52, 236, 136, 263, 60, 85, 25, 18, 87, 257, 105, 44, 24, 90, 122, 53, 63, 141, 125, 5, 10, 243, 28, 68, 65, 3, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.84", "10 0.37", "11 0.37", "12 0.14", "13 -0.14", "14 0.41", "15 0.1", "16 -0.15", "17 -0.15", "18 0.41", "19 -0.15", "2 -0.62", "20 -0.15", "21 0.47", "22 -0.15", "23 0.41", "24 -0.14", "25 -0.15", "26 0.14", "27 0.16", "28 -0.15", "3 -0.9", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.4", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.6", "53 0.15", "54 0.15", "6 -0.62" } }, { 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 { 62, 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 { "11", "1 3 cation", "1 3 donor", "1 5 cation", "1 5 donor", "1 6 acceptor", "3 1 2 14 cation", "3 2 4 21 cation", "6 1 7 8 9 10 11 rings", "6 13 16 17 19 20 22 rings", "6 2 4 14 15 18 21 rings", "6 6 23 24 25 27 28 rings" } } }, count { heavy-atom 28, 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 8 } } }