PC-Compounds ::= { { id { id cid 9868580 }, 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 { o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 12, 18, 21, 34, 64, 34, 6, 7, 8, 35, 11, 12, 36, 9, 37, 38, 10, 39, 40, 10, 41, 42, 43, 44, 13, 45, 46, 14, 14, 16, 15, 17, 19, 18, 47, 18, 20, 48, 49, 50, 51, 52, 53, 22, 54, 55, 23, 24, 25, 56, 26, 57, 27, 28, 27, 58, 59, 29, 30, 31, 60, 32, 61, 33, 62, 33, 63, 34 }, order { double, 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, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 11, bottom 12, below 36, 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, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 52792, 10, -4 }, { 2427, 10, -4 }, { -69555, 10, -4 }, { -86986, 10, -4 }, { 65214, 10, -4 }, { 58802, 10, -4 }, { 74874, 10, -4 }, { 74115, 10, -4 }, { 83304, 10, -4 }, { 82716, 10, -4 }, { 49713, 10, -4 }, { 49679, 10, -4 }, { 36588, 10, -4 }, { 36519, 10, -4 }, { 25413, 10, -4 }, { 2513, 10, -3 }, { 13877, 10, -4 }, { 13732, 10, -4 }, { 25647, 10, -4 }, { 1504, 10, -4 }, { -3191, 10, -4 }, { -18003, 10, -4 }, { -2651, 10, -3 }, { -23087, 10, -4 }, { -40279, 10, -4 }, { -36856, 10, -4 }, { -45451, 10, -4 }, { -49197, 10, -4 }, { -62148, 10, -4 }, { -44844, 10, -4 }, { -70746, 10, -4 }, { -53442, 10, -4 }, { -66393, 10, -4 }, { -75359, 10, -4 }, { 57439, 10, -4 }, { 66402, 10, -4 }, { 69766, 10, -4 }, { 81332, 10, -4 }, { 80512, 10, -4 }, { 68506, 10, -4 }, { 79135, 10, -4 }, { 93586, 10, -4 }, { 78126, 10, -4 }, { 92692, 10, -4 }, { 53785, 10, -4 }, { 48397, 10, -4 }, { 25114, 10, -4 }, { 27947, 10, -4 }, { 16282, 10, -4 }, { 33292, 10, -4 }, { -2037, 10, -4 }, { -6802, 10, -4 }, { 34, 10, -2 }, { 1417, 10, -4 }, { -118, 10, -3 }, { -22154, 10, -4 }, { -16481, 10, -4 }, { -40872, 10, -4 }, { -56067, 10, -4 }, { -65874, 10, -4 }, { -34961, 10, -4 }, { -80778, 10, -4 }, { -49673, 10, -4 }, { -7568, 10, -3 } }, y { { 18748, 10, -4 }, { -20689, 10, -4 }, { 40675, 10, -4 }, { 29202, 10, -4 }, { 7423, 10, -4 }, { -514, 10, -4 }, { -834, 10, -4 }, { 18773, 10, -4 }, { 96, 10, -2 }, { 22258, 10, -4 }, { -11899, 10, -4 }, { 8248, 10, -4 }, { -9453, 10, -4 }, { 2117, 10, -4 }, { 6446, 10, -4 }, { -17198, 10, -4 }, { -135, 10, -3 }, { -13093, 10, -4 }, { 1891, 10, -3 }, { 2753, 10, -4 }, { -22546, 10, -4 }, { -24549, 10, -4 }, { -13558, 10, -4 }, { -37393, 10, -4 }, { -15435, 10, -4 }, { -39272, 10, -4 }, { -28292, 10, -4 }, { -4048, 10, -4 }, { -5499, 10, -4 }, { 8379, 10, -4 }, { 5479, 10, -4 }, { 19356, 10, -4 }, { 17906, 10, -4 }, { 2935, 10, -3 }, { 11687, 10, -4 }, { -4732, 10, -4 }, { -7477, 10, -4 }, { -7008, 10, -4 }, { 15459, 10, -4 }, { 27555, 10, -4 }, { 11646, 10, -4 }, { 6117, 10, -4 }, { 30395, 10, -4 }, { 25601, 10, -4 }, { -21659, 10, -4 }, { -11619, 10, -4 }, { -2628, 10, -3 }, { 27515, 10, -4 }, { 21277, 10, -4 }, { 18121, 10, -4 }, { 12483, 10, -4 }, { -4243, 10, -4 }, { 3206, 10, -4 }, { -31317, 10, -4 }, { -1392, 10, -3 }, { -3718, 10, -4 }, { -46013, 10, -4 }, { -49278, 10, -4 }, { -30216, 10, -4 }, { -14899, 10, -4 }, { 9912, 10, -4 }, { 4162, 10, -4 }, { 28832, 10, -4 }, { 48332, 10, -4 } }, z { { -14661, 10, -4 }, { -7826, 10, -4 }, { -338, 10, -4 }, { 8672, 10, -4 }, { 10318, 10, -4 }, { -932, 10, -4 }, { 18758, 10, -4 }, { 5356, 10, -4 }, { 26026, 10, -4 }, { 17458, 10, -4 }, { 4249, 10, -4 }, { -9329, 10, -4 }, { -2493, 10, -4 }, { -10179, 10, -4 }, { -17184, 10, -4 }, { -1639, 10, -4 }, { -16351, 10, -4 }, { -8637, 10, -4 }, { -25352, 10, -4 }, { -23701, 10, -4 }, { 514, 10, -3 }, { 3818, 10, -4 }, { 4199, 10, -4 }, { 224, 10, -3 }, { 2988, 10, -4 }, { 1026, 10, -4 }, { 1401, 10, -4 }, { 3377, 10, -4 }, { 8349, 10, -4 }, { -1227, 10, -4 }, { 8718, 10, -4 }, { -856, 10, -4 }, { 4116, 10, -4 }, { 4496, 10, -4 }, { 16819, 10, -4 }, { -764, 10, -3 }, { 25793, 10, -4 }, { 12391, 10, -4 }, { -2916, 10, -4 }, { 2043, 10, -4 }, { 35954, 10, -4 }, { 27441, 10, -4 }, { 23194, 10, -4 }, { 14433, 10, -4 }, { 1401, 10, -4 }, { 15116, 10, -4 }, { 4306, 10, -4 }, { -18972, 10, -4 }, { -3044, 10, -3 }, { -3316, 10, -3 }, { -20128, 10, -4 }, { -22348, 10, -4 }, { -34479, 10, -4 }, { 9849, 10, -4 }, { 11639, 10, -4 }, { 5724, 10, -4 }, { 1901, 10, -4 }, { -285, 10, -4 }, { 107, 10, -4 }, { 12323, 10, -4 }, { -5478, 10, -4 }, { 1269, 10, -3 }, { -4605, 10, -4 }, { -32, 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 "0096952400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1169821, 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 { 50886, 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 { "10190108 129 17095520648609587146", "10280341 67 18337666400814033465", "10439779 11 18263093256782750509", "10533779 1 18338510834434372233", "10554248 39 14692306045107436308", "10740516 88 12757694380779871144", "10838868 160 18341335505833830785", "10883706 17 7853035874386920048", "11443803 9 18333447635085632315", "11475781 23 18202571665665122286", "11621639 307 18124867973047598653", "11761917 116 9511457823244282584", "12047536 79 18131064927949826714", "12107183 9 18186519895411629406", "12144603 126 17895201043307158860", "12838862 33 18334287636094136101", "13673619 4 11963391851276157415", "13782708 43 11963391881435542383", "13911987 19 16128660760022081383", "14040221 275 16951956263491484284", "14395042 24 18115039623411432235", "14400156 260 17749402472938182380", "14598715 104 17988353871260572634", "14767858 380 12607411005122261038", "15320295 198 17845933060657698704", "15419008 145 17822004294175265277", "16126227 98 18412550878074765313", "16664035 7 18127125510425192923", "16991971 28 9367051256534837961", "19053607 189 18338529611461022734", "19302320 297 17968111814980802653", "19304144 158 18273217517212991839", "19304671 126 17630339541046558013", "195137 95 18341890779583428608", "2026 5 12035716601313261752", "20511986 3 18412262822391083571", "20715895 44 18337118860870298303", "20721686 146 18201719574798881972", "20982279 24 14924765820117749904", "21033648 29 18410577279476321955", "21130935 74 18335697282926328946", "21133410 221 17773017864777467081", "21362857 166 9871479703753070760", "22033318 11 17676211273152065348", "23522609 53 17459770287852991886", "23569943 247 16227145133630213850", "24771293 8 18189048854461045398", "249057 25 17896885558580122134", "2835820 25 18342164579970474888", "3918712 181 18269834216955272233", "393628 179 18342450418745286017", "397638 26 18409445869078686380", "3991529 202 18189883233600641594", "4403749 210 17774716575334061262", "44249763 50 17988645241726187271", "44802255 64 17275103968309870263", "5104073 3 17532659138161443658", "513202 73 16009016298602208318", "6058803 2 17317623306578561606", "6289498 60 18410857681059596576", "636775 72 18341891930882518921", "636775 8 7925634436228265274", "6697151 62 16555968250998298558", "9555976 147 18042975465329008874", "999808 66 13767919131038479714" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67623, 10, -2 }, { 2685, 10, -2 }, { 41, 10, -1 }, { 184, 10, -2 }, { 451, 10, -2 }, { 45, 10, -2 }, { 42, 10, -2 }, { -2555, 10, -2 }, { -1706, 10, -2 }, { -951, 10, -2 }, { -52, 10, -2 }, { 417, 10, -2 }, { -96, 10, -2 }, { 5, 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 { 1495414, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3667, 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, 120, 126, 157, 161, 129, 179, 142, 57, 73, 67, 99, 159, 182, 147, 45, 24, 136, 133, 54, 60, 6, 55, 85, 171, 89, 165, 145, 96, 125, 94, 68, 58, 100, 140, 119, 23, 43, 170, 139, 154, 160, 18, 123, 166, 37, 90, 71, 153, 109, 29, 32, 156, 33, 103, 2, 53, 158, 104, 7, 69, 47, 181, 101, 132, 59, 177, 61, 118, 184, 183, 180, 79, 97, 22, 76, 16, 174, 176, 66, 131, 80, 28, 34, 137, 167, 20, 155, 9, 38, 51, 21, 130, 141, 88, 178, 19, 56, 148, 98, 8, 162, 74, 172, 164, 11, 86, 46, 3, 152, 138, 173, 50, 35, 84, 149, 81, 63, 168, 110, 12, 36, 65, 151, 10, 78, 17, 92, 134, 135, 48, 93, 150, 107, 31, 70, 116, 113, 52, 169, 77, 146, 14, 117, 49, 82, 105, 124, 102, 95, 27, 39, 5, 122, 106, 75, 121, 30, 128, 26, 13, 127, 108, 41, 40, 62, 163, 83, 44, 111, 72, 114, 64, 42, 143, 112, 175, 25, 144, 91, 115, 4, 87, 15 } } } } }, 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 -0.57", "11 0.14", "12 0.42", "13 -0.14", "14 0.09", "15 -0.14", "16 -0.15", "17 -0.14", "18 0.08", "19 0.14", "2 -0.36", "20 0.14", "21 0.42", "22 -0.14", "23 -0.15", "24 -0.15", "26 -0.15", "27 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.09", "34 0.63", "4 -0.57", "47 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.06", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.5" } }, { 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 { 74, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 34 anion", "5 5 7 8 9 10 rings", "5 6 11 12 13 14 rings", "6 13 14 15 16 17 18 rings", "6 22 23 24 25 26 27 rings", "6 28 29 30 31 32 33 rings" } } }, count { heavy-atom 34, 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 } } }