PC-Compound ::= { id { id cid 5859716 }, 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 }, element { o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 14, 21, 13, 25, 11, 23, 24, 7, 9, 28, 10, 13, 25, 37, 9, 10, 12, 13, 16, 15, 17, 18, 26, 15, 20, 27, 19, 29, 22, 30, 19, 31, 32, 22, 33, 25, 34, 35, 36, 38, 39, 40, 41, 42, 43 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -20694, 10, -4 }, { 50703, 10, -4 }, { 2216, 10, -4 }, { -67672, 10, -4 }, { 25812, 10, -4 }, { 58856, 10, -4 }, { 14044, 10, -4 }, { 39159, 10, -4 }, { 36765, 10, -4 }, { 53087, 10, -4 }, { -55878, 10, -4 }, { 31332, 10, -4 }, { 49352, 10, -4 }, { -32428, 10, -4 }, { -43976, 10, -4 }, { 58715, 10, -4 }, { -56115, 10, -4 }, { 37007, 10, -4 }, { 50794, 10, -4 }, { -32546, 10, -4 }, { -9249, 10, -4 }, { -44448, 10, -4 }, { -66986, 10, -4 }, { -80619, 10, -4 }, { 2768, 10, -4 }, { 21044, 10, -4 }, { -43504, 10, -4 }, { 2609, 10, -3 }, { 6897, 10, -3 }, { -65185, 10, -4 }, { 31397, 10, -4 }, { 5462, 10, -3 }, { -23865, 10, -4 }, { -6728, 10, -4 }, { -1071, 10, -3 }, { -44634, 10, -4 }, { 14247, 10, -4 }, { -76622, 10, -4 }, { -64407, 10, -4 }, { -59633, 10, -4 }, { -80425, 10, -4 }, { -88256, 10, -4 }, { -8387, 10, -3 } }, y { { 7617, 10, -4 }, { 27981, 10, -4 }, { 20675, 10, -4 }, { 1116, 10, -4 }, { 14956, 10, -4 }, { 6953, 10, -4 }, { 8327, 10, -4 }, { -4335, 10, -4 }, { 8484, 10, -4 }, { -4606, 10, -4 }, { -2309, 10, -4 }, { -16285, 10, -4 }, { 15922, 10, -4 }, { 983, 10, -4 }, { 443, 10, -3 }, { -17721, 10, -4 }, { -12429, 10, -4 }, { -27904, 10, -4 }, { -28533, 10, -4 }, { -9073, 10, -4 }, { 3701, 10, -4 }, { -15812, 10, -4 }, { 637, 10, -3 }, { -443, 10, -4 }, { 11937, 10, -4 }, { -16094, 10, -4 }, { 12432, 10, -4 }, { 24943, 10, -4 }, { -1829, 10, -3 }, { -17953, 10, -4 }, { -3718, 10, -3 }, { -38313, 10, -4 }, { -12214, 10, -4 }, { -6782, 10, -4 }, { 5396, 10, -4 }, { -23716, 10, -4 }, { 1534, 10, -4 }, { 5368, 10, -4 }, { 17013, 10, -4 }, { 948, 10, -4 }, { 2926, 10, -4 }, { 554, 10, -3 }, { -10895, 10, -4 } }, z { { -157, 10, -4 }, { 1479, 10, -4 }, { -5589, 10, -4 }, { -854, 10, -3 }, { 7538, 10, -4 }, { -4394, 10, -4 }, { 10145, 10, -4 }, { 268, 10, -4 }, { 3, 10, -1 }, { -4288, 10, -4 }, { -1602, 10, -4 }, { 979, 10, -4 }, { 58, 10, -4 }, { 2549, 10, -4 }, { -4339, 10, -4 }, { -8121, 10, -4 }, { 7993, 10, -4 }, { -264, 10, -3 }, { -7208, 10, -4 }, { 12116, 10, -4 }, { 7123, 10, -4 }, { 14851, 10, -4 }, { -22031, 10, -4 }, { -2217, 10, -4 }, { 3024, 10, -4 }, { 4313, 10, -4 }, { -11671, 10, -4 }, { 9205, 10, -4 }, { -11534, 10, -4 }, { 10278, 10, -4 }, { -2255, 10, -4 }, { -9948, 10, -4 }, { 17799, 10, -4 }, { 5064, 10, -4 }, { 17868, 10, -4 }, { 223, 10, -2 }, { 17675, 10, -4 }, { -27152, 10, -4 }, { -21927, 10, -4 }, { -28085, 10, -4 }, { 8209, 10, -4 }, { -7314, 10, -4 }, { -2553, 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 "0059698400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 819767, 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 { 5751, 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 { "10319926 262 13110965336131723747", "10835480 77 18335137635021529257", "11646440 116 8574713507160844167", "11719270 70 18411696609053438138", "11796584 16 17967813885646179867", "12107183 9 17768828467381807712", "12596602 18 15769770264726596995", "12730499 353 18340214093877453992", "12838862 33 18270952536523788184", "13402501 40 18335708238548721458", "13533116 47 18131630088550544840", "13668630 136 17346601889337735389", "13914758 101 17632581514275743945", "14840074 17 17917713513145205679", "15082195 135 18040730181666306708", "15119646 104 17917716769041872711", "15183329 4 18335701616220224017", "15188451 53 15123499312173914253", "15537594 2 17988924496273020278", "17844677 252 18341059544524411616", "17857418 61 17632574950927346815", "20281389 69 9511464416139861771", "20567600 75 18408319978304941797", "20645477 70 18410014325923648680", "21033650 10 16660929850924665108", "21315759 40 16558752278321062254", "22061861 79 18409729551926894303", "221357 26 18410855430269288160", "2215653 11 18409163307955135395", "23081809 10 17632302276333442289", "23522609 53 17488208008948970449", "23559900 14 18336824303581641745", "23569914 152 17544732557639798623", "239999 70 18187085083564829520", "24771750 20 17319876240301062493", "25269216 80 16154574089247642395", "255183 451 17771638854259246214", "3004659 81 18260548905413518458", "3014965 18 18343299249725495789", "314194 84 18202846573478458266", "34797466 226 17822013137586644573", "3882209 13 17324619112509195362", "4073 2 18188214307270048187", "46194498 28 17967816076459711796", "465052 167 17988929963776879038", "531348 171 18059850629044072821", "54039377 194 17916591917624535518", "59682541 52 18341603798706206733", "59755656 215 18040712546334929091", "6025842 7 18341615949733468820" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47696, 10, -2 }, { 2164, 10, -2 }, { 248, 10, -2 }, { 119, 10, -2 }, { 2128, 10, -2 }, { 58, 10, -2 }, { -25, 10, -2 }, { 372, 10, -2 }, { -647, 10, -2 }, { -526, 10, -2 }, { -9, 10, -2 }, { 195, 10, -2 }, { 11, 10, -2 }, { 236, 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 { 1030422, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2619, 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 { 2, 179, 248, 239, 28, 169, 250, 122, 128, 91, 199, 7, 211, 207, 176, 93, 54, 220, 180, 50, 209, 142, 206, 221, 146, 141, 162, 170, 181, 139, 155, 197, 144, 100, 119, 195, 208, 110, 228, 178, 60, 132, 102, 23, 13, 136, 130, 62, 135, 224, 168, 57, 244, 30, 53, 19, 177, 189, 111, 215, 242, 150, 182, 51, 98, 21, 240, 63, 22, 87, 252, 41, 46, 194, 117, 203, 70, 118, 165, 241, 69, 36, 205, 78, 83, 72, 172, 17, 40, 232, 88, 193, 9, 90, 121, 157, 229, 44, 154, 160, 38, 124, 37, 127, 174, 112, 231, 143, 167, 24, 73, 80, 147, 61, 236, 225, 204, 210, 84, 58, 148, 243, 184, 238, 43, 82, 103, 14, 76, 16, 159, 192, 86, 75, 151, 27, 200, 145, 106, 15, 4, 126, 251, 245, 226, 187, 77, 138, 56, 190, 89, 218, 94, 79, 81, 188, 198, 39, 105, 123, 108, 163, 253, 216, 164, 71, 185, 3, 20, 129, 161, 212, 96, 246, 5, 213, 104, 233, 11, 109, 137, 35, 133, 95, 74, 114, 219, 120, 85, 31, 217, 107, 214, 25, 26, 49, 6, 183, 249, 115, 173, 18, 29, 202, 158, 196, 125, 65, 97, 45, 66, 149, 8, 55, 227, 131, 48, 92, 191, 166, 230, 1, 47, 223, 235, 140, 52, 59, 67, 10, 247, 152, 116, 12, 42, 101, 222, 156, 99, 234, 237, 68, 34, 64, 171, 186, 134, 175, 201, 113, 33, 153, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "35", "1 -0.36", "10 0.42", "11 0.1", "12 -0.15", "13 0.77", "14 0.08", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.34", "22 -0.15", "23 0.37", "24 0.37", "25 0.57", "26 0.15", "27 0.15", "28 0.4", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "36 0.15", "37 0.37", "4 -0.84", "5 -0.52", "6 -0.66", "7 -0.41", "8 0.01", "9 0.11" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 donor", "5 6 8 9 10 13 rings", "6 11 14 15 17 20 22 rings", "6 8 10 12 16 18 19 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } }