PC-Compounds ::= { { id { id cid 246983 }, 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, 74, 75, 76, 77, 78, 79, 80, 81 }, element { o, 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, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 20, 72, 3, 4, 10, 18, 6, 9, 19, 11, 17, 32, 7, 8, 16, 22, 8, 14, 13, 15, 33, 12, 11, 34, 35, 12, 36, 37, 38, 39, 40, 41, 20, 23, 24, 15, 42, 43, 44, 45, 21, 46, 47, 25, 26, 48, 49, 50, 51, 52, 53, 54, 21, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 27, 67, 68, 69, 70, 71, 28, 73, 74, 29, 75, 30, 31, 76, 77, 78, 79, 80, 81 }, order { single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 10, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 9, bottom 6, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 2, top 17, bottom 11, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 7, top 8, bottom 16, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 15, bottom 13, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 25, bottom 26, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 1, top 21, bottom 13, below 55, parity counterclockwise, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { -64759, 10, -4 }, { 11123, 10, -4 }, { 4652, 10, -4 }, { 26215, 10, -4 }, { -32562, 10, -4 }, { -10507, 10, -4 }, { -3908, 10, -3 }, { -17028, 10, -4 }, { 12728, 10, -4 }, { 6113, 10, -4 }, { 271, 10, -2 }, { -9311, 10, -4 }, { -54886, 10, -4 }, { -17547, 10, -4 }, { -32387, 10, -4 }, { -38097, 10, -4 }, { 3583, 10, -3 }, { 764, 10, -3 }, { 7113, 10, -4 }, { -61046, 10, -4 }, { -51497, 10, -4 }, { -35517, 10, -4 }, { -59313, 10, -4 }, { -60736, 10, -4 }, { 50599, 10, -4 }, { 33872, 10, -4 }, { 55703, 10, -4 }, { 70282, 10, -4 }, { 75917, 10, -4 }, { 90872, 10, -4 }, { 68513, 10, -4 }, { 28867, 10, -4 }, { -36279, 10, -4 }, { 12569, 10, -4 }, { 8883, 10, -4 }, { 9716, 10, -4 }, { 9618, 10, -4 }, { 31099, 10, -4 }, { 33662, 10, -4 }, { -12305, 10, -4 }, { -12235, 10, -4 }, { -16434, 10, -4 }, { -12788, 10, -4 }, { -36998, 10, -4 }, { -33564, 10, -4 }, { -3106, 10, -3 }, { -38974, 10, -4 }, { 33952, 10, -4 }, { -3108, 10, -4 }, { 12234, 10, -4 }, { 10992, 10, -4 }, { 2395, 10, -4 }, { 17711, 10, -4 }, { 2889, 10, -4 }, { -70324, 10, -4 }, { -56173, 10, -4 }, { -49566, 10, -4 }, { -31358, 10, -4 }, { -46137, 10, -4 }, { -31189, 10, -4 }, { -70234, 10, -4 }, { -55281, 10, -4 }, { -55987, 10, -4 }, { -71691, 10, -4 }, { -57362, 10, -4 }, { -58041, 10, -4 }, { 52165, 10, -4 }, { 56845, 10, -4 }, { 32686, 10, -4 }, { 25446, 10, -4 }, { 42575, 10, -4 }, { -68859, 10, -4 }, { 54351, 10, -4 }, { 49929, 10, -4 }, { 76887, 10, -4 }, { 95985, 10, -4 }, { 94785, 10, -4 }, { 93507, 10, -4 }, { 71877, 10, -4 }, { 57704, 10, -4 }, { 70359, 10, -4 } }, y { { 14137, 10, -4 }, { 6203, 10, -4 }, { -7497, 10, -4 }, { 2892, 10, -4 }, { 5861, 10, -4 }, { -6692, 10, -4 }, { -8409, 10, -4 }, { 4785, 10, -4 }, { -17077, 10, -4 }, { 16901, 10, -4 }, { -1141, 10, -3 }, { 17538, 10, -4 }, { -8806, 10, -4 }, { -1927, 10, -3 }, { -17559, 10, -4 }, { 1371, 10, -3 }, { 12613, 10, -4 }, { 10754, 10, -4 }, { -11967, 10, -4 }, { 334, 10, -3 }, { 8832, 10, -4 }, { 13657, 10, -4 }, { -21654, 10, -4 }, { -10094, 10, -4 }, { 8425, 10, -4 }, { 26684, 10, -4 }, { 7904, 10, -4 }, { 4347, 10, -4 }, { -7883, 10, -4 }, { -9341, 10, -4 }, { -20924, 10, -4 }, { 2398, 10, -4 }, { -12674, 10, -4 }, { -2745, 10, -3 }, { -17167, 10, -4 }, { 14926, 10, -4 }, { 2695, 10, -3 }, { -11561, 10, -4 }, { -17625, 10, -4 }, { 20902, 10, -4 }, { 25511, 10, -4 }, { -26816, 10, -4 }, { -23346, 10, -4 }, { -27496, 10, -4 }, { -13534, 10, -4 }, { 13188, 10, -4 }, { 24369, 10, -4 }, { 13046, 10, -4 }, { 10671, 10, -4 }, { 435, 10, -3 }, { 20973, 10, -4 }, { -5268, 10, -4 }, { -12669, 10, -4 }, { -21948, 10, -4 }, { 215, 10, -4 }, { 17182, 10, -4 }, { 1074, 10, -4 }, { 23791, 10, -4 }, { 14948, 10, -4 }, { 874, 10, -3 }, { -22633, 10, -4 }, { -30718, 10, -4 }, { -21498, 10, -4 }, { -97, 10, -2 }, { -2139, 10, -4 }, { -1963, 10, -3 }, { -1334, 10, -4 }, { 15459, 10, -4 }, { 2666, 10, -3 }, { 31861, 10, -4 }, { 32972, 10, -4 }, { 21014, 10, -4 }, { 17604, 10, -4 }, { 719, 10, -4 }, { 12995, 10, -4 }, { 322, 10, -4 }, { -14577, 10, -4 }, { -1509, 10, -3 }, { -26602, 10, -4 }, { -19607, 10, -4 }, { -26934, 10, -4 } }, z { { 126, 10, -4 }, { 4367, 10, -4 }, { 351, 10, -4 }, { 3461, 10, -4 }, { -938, 10, -4 }, { 1722, 10, -4 }, { -1065, 10, -4 }, { -1545, 10, -4 }, { 9356, 10, -4 }, { -533, 10, -3 }, { 9307, 10, -4 }, { -5426, 10, -4 }, { -735, 10, -4 }, { 6164, 10, -4 }, { 9269, 10, -4 }, { -13233, 10, -4 }, { 10195, 10, -4 }, { 18908, 10, -4 }, { -14398, 10, -4 }, { -8391, 10, -4 }, { -18907, 10, -4 }, { 12111, 10, -4 }, { -8342, 10, -4 }, { 13495, 10, -4 }, { 8557, 10, -4 }, { 4432, 10, -4 }, { -5912, 10, -4 }, { -68, 10, -2 }, { -6879, 10, -4 }, { -7914, 10, -4 }, { -6004, 10, -4 }, { -7163, 10, -4 }, { -10853, 10, -4 }, { 583, 10, -3 }, { 19622, 10, -4 }, { -15497, 10, -4 }, { -2939, 10, -4 }, { 19507, 10, -4 }, { 3114, 10, -4 }, { -15402, 10, -4 }, { 1506, 10, -4 }, { -1721, 10, -4 }, { 15145, 10, -4 }, { 935, 10, -3 }, { 19392, 10, -4 }, { -21632, 10, -4 }, { -10747, 10, -4 }, { 20992, 10, -4 }, { 2093, 10, -3 }, { 26508, 10, -4 }, { 20897, 10, -4 }, { -21669, 10, -4 }, { -17005, 10, -4 }, { -16137, 10, -4 }, { -13338, 10, -4 }, { -24276, 10, -4 }, { -26424, 10, -4 }, { 11807, 10, -4 }, { 14048, 10, -4 }, { 20892, 10, -4 }, { -8395, 10, -4 }, { -371, 10, -3 }, { -18781, 10, -4 }, { 13214, 10, -4 }, { 20166, 10, -4 }, { 18165, 10, -4 }, { 13318, 10, -4 }, { 14237, 10, -4 }, { -6448, 10, -4 }, { 9043, 10, -4 }, { 6688, 10, -4 }, { -5392, 10, -4 }, { -10826, 10, -4 }, { -11816, 10, -4 }, { -7345, 10, -4 }, { -8564, 10, -4 }, { 87, 10, -3 }, { -16854, 10, -4 }, { 2734, 10, -4 }, { -5079, 10, -4 }, { -14969, 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 "0003C4C700000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1227805, 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 { 5085, 10, -2 } }, { 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 16732981999429098221", "10076449 9 18411144645388982688", "10670039 82 18411982421362068264", "11315181 36 18272374182613118137", "11578080 2 16952233340447726255", "12011746 2 18409162229432982425", "12166972 35 18341896337376968448", "12236239 1 14836125489391436761", "13224815 77 18342171185941067483", "13782708 43 18131631222627775446", "14294032 229 17677891232514884348", "14856354 85 16081093714072683259", "14955137 171 18270964655977660992", "15021287 119 15554444123856508457", "15064981 113 17488166107754049325", "15064986 266 18261671494654729039", "15131766 46 15552164927053565632", "15183329 4 18410014313175948666", "15352257 5 18412266129995839078", "18608769 82 17968106369025536019", "18681886 176 18339072799990333384", "19611394 137 17096666463862907337", "20105231 36 18041007257815862419", "21033648 29 18270101531292510457", "21267235 1 18334861649081088187", "21279426 13 18408603678232902040", "21682296 61 18131641054282611318", "21781051 124 18114184151192139730", "21792961 116 18408889512749358258", "23559900 14 18411414050800911528", "23569917 315 18199754807244322823", "23569943 247 17845936208742515382", "23576562 1 17386855086949779356", "3004659 81 18333734620689739648", "335352 9 18335419066910897509", "3383291 50 18060699494717707358", "350125 39 18335135384268307521", "3545911 37 18334292089183521785", "4169191 19 11025798686899888006", "4339292 15 14620500260770454821", "437815 12 18272373066713054784", "5104073 3 18187075136431096001", "5265222 85 18114186397111745194", "59755656 215 18260827094803817338" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6321, 10, -1 }, { 2026, 10, -2 }, { 227, 10, -2 }, { 139, 10, -2 }, { 254, 10, -1 }, { 2, 10, -2 }, { -1, 10, -2 }, { 534, 10, -2 }, { 624, 10, -2 }, { 5, 10, -2 }, { -8, 10, -2 }, { -69, 10, -2 }, { -12, 10, -2 }, { 139, 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 { 1317502, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 359, 10, 0 } } } } }, 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 { 4, 3, 7, 8, 5, 6, 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.68", "12 0.14", "14 0.14", "20 0.28", "27 0.14", "28 -0.29", "29 -0.28", "3 0.14", "30 0.14", "31 0.14", "5 0.14", "6 -0.28", "72 0.4", "75 0.15", "8 -0.28" } }, { 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 { "10", "1 1 acceptor", "1 1 donor", "1 26 hydrophobe", "3 13 23 24 hydrophobe", "3 29 30 31 hydrophobe", "4 17 25 27 28 hydrophobe", "5 2 3 4 9 11 rings", "6 2 3 6 8 10 12 rings", "6 5 6 7 8 14 15 rings", "6 5 7 13 16 20 21 rings" } } }, count { heavy-atom 31, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }