PC-Compounds ::= { { id { id cid 69321385 }, 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 }, element { o, o, o, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 13, 14, 15, 10, 15, 41, 13, 19, 42, 24, 29, 8, 9, 30, 31, 10, 32, 33, 11, 34, 35, 13, 36, 12, 37, 38, 14, 39, 40, 17, 16, 18, 43, 44, 20, 45, 46, 21, 22, 23, 24, 47, 48, 49, 25, 50, 26, 51, 28, 52, 53, 27, 54, 27, 55, 56, 29, 57, 58 }, order { double, double, double, 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, double, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 4, top 8, bottom 13, below 36, parity clockwise, 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 }, conformers { { x { { 18252, 10, -4 }, { -5391, 10, -4 }, { -17984, 10, -4 }, { -5602, 10, -4 }, { 29522, 10, -4 }, { 59399, 10, -4 }, { 218, 10, -3 }, { 2962, 10, -4 }, { 204, 10, -4 }, { 5438, 10, -4 }, { -112, 10, -3 }, { -3502, 10, -4 }, { 18348, 10, -4 }, { -5219, 10, -4 }, { -1654, 10, -3 }, { -26624, 10, -4 }, { -7281, 10, -4 }, { -40227, 10, -4 }, { 43079, 10, -4 }, { -8491, 10, -4 }, { -43288, 10, -4 }, { -49769, 10, -4 }, { 53232, 10, -4 }, { 46657, 10, -4 }, { -55891, 10, -4 }, { -62371, 10, -4 }, { -65432, 10, -4 }, { 66464, 10, -4 }, { 68996, 10, -4 }, { 11356, 10, -4 }, { -6133, 10, -4 }, { -6417, 10, -4 }, { 10873, 10, -4 }, { 8639, 10, -4 }, { -8806, 10, -4 }, { 6431, 10, -4 }, { 7943, 10, -4 }, { -9377, 10, -4 }, { -12558, 10, -4 }, { 4983, 10, -4 }, { -5355, 10, -4 }, { 28018, 10, -4 }, { -23058, 10, -4 }, { -27358, 10, -4 }, { 1239, 10, -4 }, { -16382, 10, -4 }, { 503, 10, -4 }, { -17041, 10, -4 }, { -9871, 10, -4 }, { -35925, 10, -4 }, { -47501, 10, -4 }, { 50961, 10, -4 }, { 39647, 10, -4 }, { -58272, 10, -4 }, { -698, 10, -2 }, { -75244, 10, -4 }, { 74541, 10, -4 }, { 79147, 10, -4 } }, y { { -19323, 10, -4 }, { 57081, 10, -4 }, { -3162, 10, -3 }, { -20638, 10, -4 }, { -14996, 10, -4 }, { -16137, 10, -4 }, { 8459, 10, -4 }, { -3274, 10, -4 }, { 2173, 10, -3 }, { -16851, 10, -4 }, { 33847, 10, -4 }, { 47221, 10, -4 }, { -17157, 10, -4 }, { 58826, 10, -4 }, { -27806, 10, -4 }, { -30476, 10, -4 }, { 72505, 10, -4 }, { -24674, 10, -4 }, { -14576, 10, -4 }, { 83566, 10, -4 }, { -11713, 10, -4 }, { -32264, 10, -4 }, { -12302, 10, -4 }, { -16417, 10, -4 }, { -6341, 10, -4 }, { -26893, 10, -4 }, { -13932, 10, -4 }, { -11944, 10, -4 }, { -13901, 10, -4 }, { 9049, 10, -4 }, { 6914, 10, -4 }, { -3741, 10, -4 }, { -1226, 10, -4 }, { 23401, 10, -4 }, { 21087, 10, -4 }, { -2446, 10, -3 }, { 34594, 10, -4 }, { 31973, 10, -4 }, { 46605, 10, -4 }, { 49485, 10, -4 }, { -17685, 10, -4 }, { -13673, 10, -4 }, { -26784, 10, -4 }, { -41366, 10, -4 }, { 74561, 10, -4 }, { 72131, 10, -4 }, { 84139, 10, -4 }, { 8185, 10, -3 }, { 93241, 10, -4 }, { -5696, 10, -4 }, { -42367, 10, -4 }, { -10795, 10, -4 }, { -18234, 10, -4 }, { 3753, 10, -4 }, { -328, 10, -2 }, { -9749, 10, -4 }, { -10187, 10, -4 }, { -13716, 10, -4 } }, z { { 1375, 10, -3 }, { 13349, 10, -4 }, { -14423, 10, -4 }, { 1861, 10, -4 }, { -6353, 10, -4 }, { 15445, 10, -4 }, { -344, 10, -3 }, { -13306, 10, -4 }, { -10799, 10, -4 }, { -6584, 10, -4 }, { -1482, 10, -4 }, { -8491, 10, -4 }, { 1663, 10, -4 }, { 1169, 10, -4 }, { -2838, 10, -4 }, { 8171, 10, -4 }, { -5115, 10, -4 }, { 5336, 10, -4 }, { -2324, 10, -4 }, { 5208, 10, -4 }, { 9485, 10, -4 }, { -1439, 10, -4 }, { -11549, 10, -4 }, { 10935, 10, -4 }, { 6858, 10, -4 }, { -4066, 10, -4 }, { 83, 10, -4 }, { -7292, 10, -4 }, { 6188, 10, -4 }, { 2522, 10, -4 }, { 3537, 10, -4 }, { -18992, 10, -4 }, { -20617, 10, -4 }, { -17611, 10, -4 }, { -17027, 10, -4 }, { -14434, 10, -4 }, { 4667, 10, -4 }, { 5507, 10, -4 }, { -14627, 10, -4 }, { -1504, 10, -3 }, { 11578, 10, -4 }, { -16325, 10, -4 }, { 17864, 10, -4 }, { 934, 10, -3 }, { -11678, 10, -4 }, { -11192, 10, -4 }, { 11428, 10, -4 }, { 1183, 10, -3 }, { 285, 10, -4 }, { 14748, 10, -4 }, { -4738, 10, -4 }, { -22069, 10, -4 }, { 18951, 10, -4 }, { 10081, 10, -4 }, { -9346, 10, -4 }, { -1965, 10, -4 }, { -14305, 10, -4 }, { 10016, 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 "0421C2A900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 584582, 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 { 50747, 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 { "102385 1 17833551197903138406", "10816530 23 17256253644246739257", "11059845 2 17615099120332922082", "11505856 67 18046659757633006308", "11719270 70 9871484079396044551", "12166972 35 18271247248257954571", "12516196 113 18408040736284820734", "12549972 3 17388832069503599011", "12788726 201 18260272919505726026", "13590594 115 18408611378824427259", "13835254 42 18338238150432380922", "14294032 229 18194979439486791504", "14849402 71 18121788484978099179", "15131766 46 16699748324567102354", "15198563 99 18340212890389916804", "15400415 2 17329149070566969908", "15849732 13 18131070467609118183", "15980000 95 18410296942771628404", "16990350 14 17690563413505194865", "17980427 26 17476917325721431756", "19427546 62 17184752390217814012", "20238998 120 18410572915736412012", "21304253 13 18411418453047554671", "21796203 349 17974608859443408889", "23559900 14 18192710270857555435", "23845131 108 17545597855852707308", "3552219 110 17968110724306477294", "5171179 24 18191850422778322735", "653340 110 18122350068730805459", "9777508 108 17906737994634509078", "9896288 288 18121494662060369186" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56426, 10, -2 }, { 1471, 10, -2 }, { 114, 10, -1 }, { 122, 10, -2 }, { 54, 10, -1 }, { 4582, 10, -2 }, { 7, 10, -2 }, { -2428, 10, -2 }, { 214, 10, -2 }, { -486, 10, -2 }, { 131, 10, -2 }, { 74, 10, -2 }, { -19, 10, -2 }, { -72, 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 { 1153902, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 322, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 129, 134, 17, 84, 37, 49, 108, 78, 22, 48, 102, 138, 34, 13, 112, 92, 104, 117, 154, 144, 25, 82, 64, 85, 95, 66, 83, 137, 60, 107, 146, 120, 75, 125, 136, 97, 28, 157, 145, 42, 105, 50, 56, 26, 29, 131, 123, 55, 153, 21, 128, 103, 32, 140, 77, 115, 147, 93, 41, 118, 69, 76, 96, 30, 9, 143, 80, 121, 54, 45, 91, 124, 63, 116, 61, 36, 142, 152, 67, 57, 31, 43, 159, 151, 110, 47, 6, 20, 158, 100, 11, 79, 74, 98, 90, 148, 40, 70, 7, 94, 53, 58, 150, 14, 38, 109, 35, 8, 126, 46, 122, 132, 113, 155, 133, 111, 114, 39, 62, 141, 139, 44, 101, 89, 71, 52, 127, 87, 156, 81, 119, 24, 68, 12, 72, 33, 73, 99, 10, 23, 5, 135, 59, 160, 149, 27, 106, 18, 15, 86, 19, 130, 3, 51, 88, 2, 65, 4, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 0.36", "12 0.06", "13 0.57", "14 0.45", "15 0.57", "16 0.2", "17 0.06", "18 -0.14", "19 0.12", "2 -0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.57", "4 -0.73", "41 0.37", "42 0.37", "5 -0.55", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 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 { 14, 10, 0 } }, { 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 20 hydrophobe", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "5 7 8 9 11 12 hydrophobe", "6 18 21 22 25 26 27 rings", "6 6 19 23 24 28 29 rings" } } }, count { heavy-atom 29, 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 18 } } }