PC-Compounds ::= { { id { id cid 17418340 }, 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 }, element { s, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 24, 25, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 33, 33, 33, 34, 34, 35 }, aid2 { 26, 28, 10, 11, 17, 18, 16, 19, 33, 32, 63, 32, 12, 13, 16, 26, 29, 12, 14, 36, 13, 15, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 17, 48, 49, 19, 20, 22, 23, 50, 22, 23, 25, 51, 52, 25, 26, 27, 53, 32, 54, 55, 29, 30, 31, 34, 56, 35, 57, 60, 61, 62, 35, 58, 59 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 2, top 12, bottom 14, below 36, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 13, bottom 15, below 37, parity any, type tetrahedral }, planar { left 24, ltop 26, lbottom 27, right 25, rtop 53, rbottom 21, parity opposite, type planar } }, 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 }, conformers { { x { { 58097, 10, -4 }, { -83532, 10, -4 }, { -29489, 10, -4 }, { -5163, 10, -3 }, { -11961, 10, -4 }, { 19996, 10, -4 }, { 31085, 10, -4 }, { -60405, 10, -4 }, { 53627, 10, -4 }, { -71253, 10, -4 }, { -84748, 10, -4 }, { -59198, 10, -4 }, { -73105, 10, -4 }, { -708, 10, -2 }, { -98059, 10, -4 }, { -50512, 10, -4 }, { -37775, 10, -4 }, { -15882, 10, -4 }, { -7155, 10, -4 }, { -10844, 10, -4 }, { 11647, 10, -4 }, { 6609, 10, -4 }, { 292, 10, -3 }, { 33628, 10, -4 }, { 25998, 10, -4 }, { 47815, 10, -4 }, { 26841, 10, -4 }, { 71739, 10, -4 }, { 67352, 10, -4 }, { 85342, 10, -4 }, { 76941, 10, -4 }, { 26526, 10, -4 }, { -14936, 10, -4 }, { 94623, 10, -4 }, { 90499, 10, -4 }, { -71138, 10, -4 }, { -84939, 10, -4 }, { -58994, 10, -4 }, { -49888, 10, -4 }, { -73749, 10, -4 }, { -73233, 10, -4 }, { -79925, 10, -4 }, { -62186, 10, -4 }, { -70066, 10, -4 }, { -106322, 10, -4 }, { -9967, 10, -3 }, { -98542, 10, -4 }, { -40068, 10, -4 }, { -33343, 10, -4 }, { -1728, 10, -3 }, { 13346, 10, -4 }, { 6702, 10, -4 }, { 3076, 10, -3 }, { 16547, 10, -4 }, { 32104, 10, -4 }, { 88634, 10, -4 }, { 73829, 10, -4 }, { 105203, 10, -4 }, { 97862, 10, -4 }, { -22664, 10, -4 }, { -5911, 10, -4 }, { -18679, 10, -4 }, { 19484, 10, -4 } }, y { { 6407, 10, -4 }, { -15525, 10, -4 }, { 3603, 10, -4 }, { 15085, 10, -4 }, { 24274, 10, -4 }, { 23608, 10, -4 }, { 26952, 10, -4 }, { -1186, 10, -4 }, { -12468, 10, -4 }, { -22674, 10, -4 }, { -3725, 10, -4 }, { -1356, 10, -3 }, { 578, 10, -3 }, { -29598, 10, -4 }, { 2829, 10, -4 }, { 4333, 10, -4 }, { -3611, 10, -4 }, { 2009, 10, -4 }, { 12387, 10, -4 }, { -10114, 10, -4 }, { -1481, 10, -4 }, { 10643, 10, -4 }, { -11859, 10, -4 }, { -774, 10, -4 }, { -3301, 10, -4 }, { -3289, 10, -4 }, { 4265, 10, -4 }, { -2249, 10, -4 }, { -11995, 10, -4 }, { -538, 10, -4 }, { -2031, 10, -3 }, { 19379, 10, -4 }, { 34265, 10, -4 }, { -8898, 10, -4 }, { -18663, 10, -4 }, { -30548, 10, -4 }, { -6596, 10, -4 }, { -10495, 10, -4 }, { -18889, 10, -4 }, { 14626, 10, -4 }, { 9171, 10, -4 }, { -35433, 10, -4 }, { -36322, 10, -4 }, { -22454, 10, -4 }, { -4102, 10, -4 }, { 11896, 10, -4 }, { 5424, 10, -4 }, { -1341, 10, -3 }, { -4507, 10, -4 }, { -18519, 10, -4 }, { 18785, 10, -4 }, { -21385, 10, -4 }, { -6984, 10, -4 }, { 606, 10, -4 }, { 609, 10, -4 }, { 7064, 10, -4 }, { -27971, 10, -4 }, { -7741, 10, -4 }, { -25074, 10, -4 }, { 30736, 10, -4 }, { 37017, 10, -4 }, { 43119, 10, -4 }, { 33394, 10, -4 } }, z { { 12218, 10, -4 }, { 11918, 10, -4 }, { -13602, 10, -4 }, { -9339, 10, -4 }, { -20075, 10, -4 }, { 2728, 10, -3 }, { 7706, 10, -4 }, { 4696, 10, -4 }, { -4781, 10, -4 }, { 1001, 10, -3 }, { 3872, 10, -4 }, { 12444, 10, -4 }, { 6621, 10, -4 }, { -3598, 10, -4 }, { 73, 10, -2 }, { -3399, 10, -4 }, { -4813, 10, -4 }, { -12207, 10, -4 }, { -15477, 10, -4 }, { -7492, 10, -4 }, { -9319, 10, -4 }, { -14031, 10, -4 }, { -6049, 10, -4 }, { 3189, 10, -4 }, { -7816, 10, -4 }, { 2586, 10, -4 }, { 15811, 10, -4 }, { 6196, 10, -4 }, { -2818, 10, -4 }, { 9228, 10, -4 }, { -9002, 10, -4 }, { 1614, 10, -3 }, { -10341, 10, -4 }, { 2972, 10, -4 }, { -6028, 10, -4 }, { 17637, 10, -4 }, { -6702, 10, -4 }, { 22975, 10, -4 }, { 10423, 10, -4 }, { 207, 10, -4 }, { 17053, 10, -4 }, { -5211, 10, -4 }, { -4237, 10, -4 }, { -11855, 10, -4 }, { 5385, 10, -4 }, { 139, 10, -3 }, { 17934, 10, -4 }, { -9123, 10, -4 }, { 518, 10, -3 }, { -507, 10, -3 }, { -16618, 10, -4 }, { -2414, 10, -4 }, { -169, 10, -2 }, { 16611, 10, -4 }, { 24706, 10, -4 }, { 16245, 10, -4 }, { -16048, 10, -4 }, { 5179, 10, -4 }, { -10798, 10, -4 }, { -3439, 10, -4 }, { -479, 10, -3 }, { -1555, 10, -3 }, { 27718, 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 "0109C86400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1035518, 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 { 61052, 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 { "10076449 9 18259988167325893988", "10162869 55 16702295768253952109", "10190206 1 8358270245956962503", "10299344 5 16442784613469433602", "10533779 1 14404364772006013059", "10533779 47 17917161532291266854", "11181472 205 13686306785983459426", "11456790 92 17703788103171993210", "12013929 2 18340768157448405687", "12144603 126 15068617155140551469", "12539745 222 18341054012522235960", "12664476 115 17346596353526084001", "13673619 4 18409445891022975916", "14068700 675 17530686506563236316", "14118638 360 13045931396465088287", "14150022 121 18272092643613474497", "14344974 52 10375576098189260291", "15064986 96 17275111639047308718", "15131766 46 17271430620410640680", "15183329 4 12751243618894343019", "15301273 46 18410011031330441015", "15419008 145 17418099767379960561", "1818759 1 17022907847911619915", "18608769 82 18335137592272225494", "20105231 36 18408887305215789582", "21267235 1 17967816041687964396", "21585481 151 18261115209995432707", "21591340 7 15410889665599764117", "21792961 116 18128809756396604742", "22149856 69 17917426562945223754", "23569943 247 16665412444916829818", "2747138 104 18261108578059180772", "3092352 35 15482666870829051383", "3178227 256 18202565081654467118", "3383291 50 17967816071727193266", "5219985 9 17022621983430373197", "54039377 194 16660371394208382435", "6058803 2 16053471885970636700", "9953998 17 18343866628645222247" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67896, 10, -2 }, { 3199, 10, -2 }, { 26, 10, -1 }, { 166, 10, -2 }, { 862, 10, -2 }, { 96, 10, -2 }, { -31, 10, -2 }, { -1971, 10, -2 }, { -956, 10, -2 }, { 142, 10, -2 }, { 18, 10, -2 }, { -12, 10, -2 }, { 89, 10, -2 }, { 296, 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 { 1441762, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3814, 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, 171, 154, 135, 244, 131, 60, 45, 163, 66, 237, 203, 233, 184, 132, 14, 92, 183, 232, 100, 105, 122, 47, 188, 86, 186, 2, 61, 77, 189, 138, 193, 78, 234, 198, 202, 137, 187, 213, 191, 190, 101, 73, 222, 141, 240, 110, 18, 155, 201, 196, 206, 178, 136, 15, 224, 90, 69, 241, 165, 208, 172, 98, 164, 231, 70, 145, 82, 33, 95, 225, 149, 242, 239, 235, 169, 63, 228, 83, 113, 28, 23, 120, 129, 192, 94, 93, 58, 119, 115, 88, 128, 195, 72, 245, 153, 174, 81, 11, 65, 40, 144, 51, 10, 52, 20, 177, 91, 161, 134, 104, 210, 220, 97, 108, 143, 217, 25, 34, 107, 204, 159, 168, 75, 215, 194, 71, 179, 156, 229, 140, 199, 123, 79, 55, 236, 117, 211, 62, 17, 32, 246, 112, 170, 31, 181, 39, 36, 205, 146, 16, 230, 223, 162, 152, 238, 151, 53, 38, 150, 29, 49, 19, 148, 147, 166, 180, 167, 35, 48, 182, 56, 227, 142, 102, 219, 216, 68, 21, 54, 133, 103, 42, 57, 99, 30, 44, 50, 118, 130, 200, 96, 214, 8, 59, 74, 27, 158, 46, 212, 22, 67, 76, 89, 84, 157, 127, 106, 175, 160, 124, 197, 173, 6, 111, 207, 87, 221, 12, 41, 7, 85, 176, 80, 109, 243, 116, 64, 209, 125, 139, 26, 226, 185, 121, 9, 37, 218, 126, 5, 13, 4, 114, 3, 24, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.08", "10 0.28", "11 0.28", "12 0.3", "13 0.3", "16 0.57", "17 0.34", "18 0.08", "19 0.08", "2 -0.56", "20 -0.15", "21 0.03", "22 -0.15", "23 -0.15", "24 -0.09", "25 -0.18", "26 0.33", "27 0.2", "28 0.04", "29 0.23", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.66", "33 0.28", "34 -0.15", "35 -0.15", "4 -0.57", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.65", "63 0.5", "7 -0.57", "8 -0.66", "9 -0.57" } }, { 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 { 102, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "3 6 7 32 anion", "5 1 9 26 28 29 rings", "6 18 19 20 21 22 23 rings", "6 2 8 10 11 12 13 rings", "6 28 29 30 31 34 35 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }