PC-Compounds ::= { { id { id cid 60190035 }, 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 }, element { s, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 27, 28, 28, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 2, 3, 8, 23, 22, 55, 24, 29, 33, 12, 31, 14, 15, 16, 19, 24, 18, 21, 43, 24, 30, 54, 32, 14, 15, 16, 17, 36, 37, 38, 39, 40, 41, 18, 20, 19, 22, 42, 21, 25, 26, 44, 45, 27, 46, 47, 28, 48, 29, 49, 50, 51, 52, 29, 53, 31, 32, 34, 35, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, order { double, double, 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, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 9, top 22, bottom 18, below 42, 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 }, conformers { { x { { 1863, 10, -3 }, { 6982, 10, -4 }, { 32053, 10, -4 }, { -10521, 10, -4 }, { -30427, 10, -4 }, { 58574, 10, -4 }, { -64337, 10, -4 }, { 1716, 10, -3 }, { -13778, 10, -4 }, { 12703, 10, -4 }, { -34965, 10, -4 }, { -58091, 10, -4 }, { 7647, 10, -4 }, { 5378, 10, -4 }, { 17596, 10, -4 }, { -4449, 10, -4 }, { 13584, 10, -4 }, { 5441, 10, -4 }, { -8846, 10, -4 }, { 26237, 10, -4 }, { 25398, 10, -4 }, { -10635, 10, -4 }, { 17295, 10, -4 }, { -26797, 10, -4 }, { 38379, 10, -4 }, { 36068, 10, -4 }, { 18286, 10, -4 }, { 49121, 10, -4 }, { 47968, 10, -4 }, { -45417, 10, -4 }, { -56693, 10, -4 }, { -46812, 10, -4 }, { 56765, 10, -4 }, { -61907, 10, -4 }, { -37591, 10, -4 }, { -3986, 10, -4 }, { 6677, 10, -4 }, { 27648, 10, -4 }, { 13839, 10, -4 }, { -9378, 10, -4 }, { -141, 10, -3 }, { -14514, 10, -4 }, { 9286, 10, -4 }, { -20294, 10, -4 }, { -2729, 10, -4 }, { 764, 10, -3 }, { 25351, 10, -4 }, { 39561, 10, -4 }, { 34529, 10, -4 }, { 2786, 10, -3 }, { 10317, 10, -4 }, { 17444, 10, -4 }, { 58437, 10, -4 }, { -34687, 10, -4 }, { -11722, 10, -4 }, { 66175, 10, -4 }, { 54886, 10, -4 }, { 49037, 10, -4 }, { -58622, 10, -4 }, { -72852, 10, -4 }, { -58371, 10, -4 }, { -3923, 10, -3 }, { -39056, 10, -4 }, { -27144, 10, -4 } }, y { { 43591, 10, -4 }, { 49704, 10, -4 }, { 47411, 10, -4 }, { -39722, 10, -4 }, { 12742, 10, -4 }, { -29637, 10, -4 }, { -7512, 10, -4 }, { 2665, 10, -3 }, { -3397, 10, -4 }, { -2678, 10, -3 }, { -8063, 10, -4 }, { 3974, 10, -4 }, { 8217, 10, -4 }, { 1856, 10, -3 }, { 18436, 10, -4 }, { 5771, 10, -4 }, { -5261, 10, -4 }, { -16338, 10, -4 }, { -17207, 10, -4 }, { -8848, 10, -4 }, { -22519, 10, -4 }, { -26257, 10, -4 }, { 45686, 10, -4 }, { 1325, 10, -4 }, { -2207, 10, -4 }, { -29763, 10, -4 }, { 60253, 10, -4 }, { -9344, 10, -4 }, { -22921, 10, -4 }, { -5565, 10, -4 }, { -13104, 10, -4 }, { 4931, 10, -4 }, { -43531, 10, -4 }, { -2542, 10, -3 }, { 16144, 10, -4 }, { 2421, 10, -3 }, { 14993, 10, -4 }, { 14895, 10, -4 }, { 24123, 10, -4 }, { 1519, 10, -3 }, { 986, 10, -4 }, { -21272, 10, -4 }, { -36218, 10, -4 }, { -24421, 10, -4 }, { -24816, 10, -4 }, { 41641, 10, -4 }, { 39937, 10, -4 }, { 8397, 10, -4 }, { -40296, 10, -4 }, { 64554, 10, -4 }, { 6616, 10, -3 }, { 61326, 10, -4 }, { -4128, 10, -4 }, { -17579, 10, -4 }, { -453, 10, -2 }, { -47274, 10, -4 }, { -49182, 10, -4 }, { -45219, 10, -4 }, { -26369, 10, -4 }, { -25524, 10, -4 }, { -34182, 10, -4 }, { 24159, 10, -4 }, { 20376, 10, -4 }, { 12936, 10, -4 } }, z { { -3489, 10, -4 }, { -9575, 10, -4 }, { -74, 10, -2 }, { -18229, 10, -4 }, { -13171, 10, -4 }, { 15482, 10, -4 }, { 16956, 10, -4 }, { -4419, 10, -4 }, { -13307, 10, -4 }, { -1124, 10, -4 }, { -3916, 10, -4 }, { 21664, 10, -4 }, { -11067, 10, -4 }, { 251, 10, -4 }, { -17009, 10, -4 }, { -20223, 10, -4 }, { -6085, 10, -4 }, { -6124, 10, -4 }, { -10413, 10, -4 }, { -813, 10, -4 }, { 2183, 10, -4 }, { -22588, 10, -4 }, { 14094, 10, -4 }, { -10234, 10, -4 }, { 1912, 10, -4 }, { 7639, 10, -4 }, { 18034, 10, -4 }, { 7366, 10, -4 }, { 10171, 10, -4 }, { 5324, 10, -4 }, { 7229, 10, -4 }, { 14567, 10, -4 }, { 18133, 10, -4 }, { 1139, 10, -4 }, { 17042, 10, -4 }, { -385, 10, -4 }, { 10514, 10, -4 }, { -19414, 10, -4 }, { -256, 10, -2 }, { -2284, 10, -3 }, { -29614, 10, -4 }, { -1956, 10, -4 }, { 71, 10, -4 }, { -27416, 10, -4 }, { -30035, 10, -4 }, { 17266, 10, -4 }, { 1876, 10, -3 }, { -84, 10, -4 }, { 9636, 10, -4 }, { 14923, 10, -4 }, { 13403, 10, -4 }, { 28892, 10, -4 }, { 9424, 10, -4 }, { -7475, 10, -4 }, { -26102, 10, -4 }, { 22299, 10, -4 }, { 8939, 10, -4 }, { 2571, 10, -3 }, { -9258, 10, -4 }, { 1199, 10, -4 }, { 6657, 10, -4 }, { 9773, 10, -4 }, { 27041, 10, -4 }, { 16409, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03966D5300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 805054, 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 { 76325, 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 { "10074138 170 17325466831989576840", "10369192 42 11599420556225867763", "10439779 11 18127706932917586009", "105312 117 12319150937465908754", "11285246 1 11028096743326884777", "11445158 3 18411976992433183919", "11456790 92 18191599554135007825", "12422481 6 17983858878431606306", "12633257 1 18334871497868930979", "12788726 201 18266740187186863806", "13140716 1 18120653792951448686", "13257819 101 14261058827674825355", "13540713 5 18055624268701474551", "13782708 43 17240201010709652835", "14739800 52 17771065187786946585", "14849402 71 18266750258052372384", "14955137 171 18340497685540020070", "15347590 135 18115293507190848826", "15475509 84 18337399223134520169", "15815584 197 17983298127775657079", "15927050 60 17977953715448946422", "19319366 153 17908427201246519197", "20739085 24 18199200489752211598", "21033648 29 17773293691613518643", "21796203 349 18337408062182029234", "23559900 14 17530683230236009503", "2747138 104 18192140509455222714", "3380486 145 18121184707133965742", "3418910 222 18116991093431095794", "3552219 110 18042703706411600438", "392239 28 18116155454527543394", "4149490 64 18188776188869317939", "4408954 87 17051337675627894233", "563151 40 17759540145654243612", "58083652 198 18336811027484243022", "6086070 43 18341897368701694381", "67856867 119 18340775944181889617", "6898599 12 10733863021430504418", "79837 15 17184178991088964104", "9896288 288 17689984645203040466", "9981440 41 17182472523008756994" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66401, 10, -2 }, { 1244, 10, -2 }, { 728, 10, -2 }, { 203, 10, -2 }, { 1259, 10, -2 }, { 1108, 10, -2 }, { -1, 10, -2 }, { -1219, 10, -2 }, { -997, 10, -2 }, { -1054, 10, -2 }, { -19, 10, -1 }, { 8, 10, -1 }, { -2, 10, -2 }, { -283, 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 { 1420398, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3739, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 80, 110, 31, 55, 28, 91, 74, 118, 12, 96, 42, 72, 111, 93, 60, 108, 115, 16, 104, 116, 23, 78, 45, 79, 119, 94, 103, 57, 40, 64, 43, 19, 122, 17, 102, 89, 20, 121, 66, 106, 112, 81, 9, 52, 109, 53, 36, 68, 59, 87, 44, 75, 83, 86, 98, 97, 92, 120, 76, 65, 24, 41, 37, 85, 117, 47, 51, 48, 13, 5, 107, 61, 46, 39, 114, 29, 34, 49, 4, 123, 90, 18, 70, 84, 82, 15, 100, 69, 113, 10, 62, 101, 32, 56, 21, 6, 73, 8, 11, 105, 58, 67, 95, 22, 77, 2, 63, 33, 50, 3, 99, 88, 25, 38, 71, 30, 26, 14, 27, 54, 35, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 1.33", "10 0.03", "11 -0.49", "12 -0.41", "13 0.16", "14 0.31", "15 0.31", "16 0.3", "17 -0.16", "18 -0.33", "19 0.48", "2 -0.65", "21 -0.15", "22 0.28", "23 0.11", "24 0.69", "25 -0.15", "26 -0.15", "28 -0.15", "29 0.08", "3 -0.65", "30 0.06", "31 -0.04", "32 0.11", "33 0.28", "34 0.18", "35 0.18", "4 -0.68", "43 0.27", "48 0.15", "49 0.15", "5 -0.57", "53 0.15", "54 0.37", "55 0.4", "6 -0.36", "7 -0.02", "8 -0.75", "9 -0.66" } }, { 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 { 82, 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 { "15", "1 10 cation", "1 10 donor", "1 11 donor", "1 12 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "4 8 13 14 15 rings", "5 10 17 18 20 21 rings", "5 7 12 30 31 32 rings", "6 20 21 25 26 28 29 rings", "6 9 13 16 17 18 19 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }