PC-Compounds ::= { { id { id cid 65276834 }, 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 }, element { s, f, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 5, 11, 18, 6, 11, 21, 10, 11, 10, 8, 9, 19, 10, 12, 13, 20, 14, 15, 22, 23, 24, 25, 26, 27, 28, 29, 30, 16, 31, 17, 32, 18, 33, 18, 34 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 8, bottom 9, below 19, 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 }, conformers { { x { { 24794, 10, -4 }, { -43374, 10, -4 }, { 249, 10, -3 }, { 16825, 10, -4 }, { 34481, 10, -4 }, { -7336, 10, -4 }, { 34655, 10, -4 }, { -16897, 10, -4 }, { -14113, 10, -4 }, { 286, 10, -2 }, { 13565, 10, -4 }, { 25596, 10, -4 }, { 38863, 10, -4 }, { -22267, 10, -4 }, { -20474, 10, -4 }, { -31209, 10, -4 }, { -29415, 10, -4 }, { -34782, 10, -4 }, { -1938, 10, -4 }, { 43851, 10, -4 }, { 787, 10, -4 }, { -19618, 10, -4 }, { -21229, 10, -4 }, { -6689, 10, -4 }, { 22895, 10, -4 }, { 30728, 10, -4 }, { 16313, 10, -4 }, { 43945, 10, -4 }, { 45713, 10, -4 }, { 30167, 10, -4 }, { -19579, 10, -4 }, { -16633, 10, -4 }, { -35394, 10, -4 }, { -32236, 10, -4 } }, y { { -16456, 10, -4 }, { 22242, 10, -4 }, { -20287, 10, -4 }, { -1455, 10, -4 }, { -3189, 10, -4 }, { -17317, 10, -4 }, { 1561, 10, -3 }, { -6821, 10, -4 }, { -30441, 10, -4 }, { 3274, 10, -4 }, { -12433, 10, -4 }, { 28041, 10, -4 }, { 1442, 10, -3 }, { 219, 10, -3 }, { -6012, 10, -4 }, { 12009, 10, -4 }, { 3807, 10, -4 }, { 12818, 10, -4 }, { -13617, 10, -4 }, { 17704, 10, -4 }, { -28398, 10, -4 }, { -34948, 10, -4 }, { -28726, 10, -4 }, { -37736, 10, -4 }, { 29423, 10, -4 }, { 37091, 10, -4 }, { 26993, 10, -4 }, { 23525, 10, -4 }, { 5985, 10, -4 }, { 12778, 10, -4 }, { 1661, 10, -4 }, { -12988, 10, -4 }, { 19024, 10, -4 }, { 4416, 10, -4 } }, z { { 16154, 10, -4 }, { 8276, 10, -4 }, { 1429, 10, -4 }, { -2648, 10, -4 }, { 1296, 10, -3 }, { -8907, 10, -4 }, { -2406, 10, -4 }, { -4345, 10, -4 }, { -13124, 10, -4 }, { 2894, 10, -4 }, { 3814, 10, -4 }, { -697, 10, -4 }, { -17251, 10, -4 }, { -13542, 10, -4 }, { 9114, 10, -4 }, { -928, 10, -3 }, { 13376, 10, -4 }, { 418, 10, -3 }, { -17735, 10, -4 }, { 3242, 10, -4 }, { 7319, 10, -4 }, { -4784, 10, -4 }, { -21273, 10, -4 }, { -16546, 10, -4 }, { 983, 10, -3 }, { -4113, 10, -4 }, { -6423, 10, -4 }, { -20592, 10, -4 }, { -1865, 10, -3 }, { -23711, 10, -4 }, { -24059, 10, -4 }, { 16504, 10, -4 }, { -16436, 10, -4 }, { 23846, 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 "03E40BA200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 30095, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30678, 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 { "10366900 7 17458349623639075419", "11640471 11 18340474630007660842", "11725454 13 16881569910596434983", "12173636 292 18202274827706516271", "12403259 327 17460040578423659451", "12633257 1 17676484991122031377", "12788726 201 18125426751701376695", "128993 33 18336830912998116312", "13583140 156 17822002069772394859", "13828863 39 15721673335919407908", "14123250 116 18194682802679465764", "14251764 38 17827633656840815773", "14386348 128 18260831561306022268", "15295992 7 16952510408956724495", "15342168 16 18339929216928059061", "15775835 57 18335703874924719404", "17357990 137 18342452604355586466", "19107657 9 18342738502942708105", "20539926 19 18413108359669928120", "20645476 183 18343581845683681683", "20671657 1 18410568483731037078", "21475661 188 17610900089452776413", "21524375 3 18411691067786288927", "21665062 11 18189890925147634496", "21756936 100 17825122634433313212", "21864079 5 18341897428113830680", "22094290 62 18336254666057886314", "22182937 141 18266748058849346601", "23557571 272 16915926551665551966", "23598291 2 18336536209785988678", "251288 83 13262691373638431964", "2637199 183 18339941358483957348", "27216 239 18262242234750650801", "312423 11 18260822752396929570", "474 4 18198623229505459665", "7097593 13 18115290186400718298", "7226269 152 18338800126314728816", "7615 1 18191000478430450090", "7832392 63 18411980299726721564" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35206, 10, -2 }, { 759, 10, -2 }, { 294, 10, -2 }, { 155, 10, -2 }, { 87, 10, -2 }, { 23, 10, -2 }, { 7, 10, -2 }, { -543, 10, -2 }, { -61, 10, -2 }, { 4, 10, -2 }, { 45, 10, -2 }, { 7, 10, -2 }, { 3, 10, -1 }, { -192, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 722568, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2077, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 176, 93, 160, 63, 132, 41, 58, 190, 185, 193, 169, 69, 153, 87, 23, 53, 141, 64, 189, 161, 88, 84, 109, 117, 83, 80, 175, 54, 59, 129, 91, 100, 181, 146, 89, 108, 134, 76, 45, 74, 150, 35, 50, 107, 184, 148, 47, 75, 170, 70, 115, 123, 26, 101, 122, 167, 22, 34, 164, 157, 36, 145, 99, 49, 125, 15, 66, 14, 102, 127, 67, 51, 135, 173, 165, 137, 31, 116, 131, 136, 33, 166, 154, 11, 104, 78, 155, 92, 5, 152, 128, 121, 182, 139, 40, 68, 79, 38, 112, 3, 28, 180, 130, 133, 186, 144, 113, 163, 18, 85, 25, 77, 17, 159, 37, 103, 86, 30, 143, 114, 168, 138, 29, 142, 147, 21, 32, 191, 72, 177, 9, 149, 52, 97, 140, 61, 16, 39, 188, 120, 44, 55, 118, 192, 110, 162, 42, 6, 82, 2, 27, 81, 24, 151, 171, 119, 90, 10, 7, 124, 94, 158, 71, 12, 194, 183, 73, 105, 8, 187, 179, 57, 20, 19, 174, 106, 111, 62, 43, 98, 172, 65, 156, 48, 95, 56, 13, 96, 126, 4, 178, 46, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "20", "1 0.18", "10 0.34", "11 0.46", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.19", "2 -0.19", "21 0.4", "3 -0.85", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.51", "6 0.51", "7 0.18", "8 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 3 donor", "3 3 4 11 cation", "3 4 5 10 cation", "3 7 12 13 hydrophobe", "5 1 4 5 10 11 rings", "6 8 14 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 3 } } }