PC-Compounds ::= { { id { id cid 70173004 }, 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 }, element { cl, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 20, 13, 19, 9, 12, 32, 13, 14, 15, 16, 17, 18, 11, 19, 41, 22, 48, 49, 10, 13, 26, 11, 27, 28, 12, 29, 30, 31, 16, 33, 34, 17, 35, 36, 37, 38, 39, 40, 20, 21, 22, 23, 24, 42, 43, 44, 25, 45, 25, 46, 47 }, order { single, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 4, top 13, bottom 10, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 10, bottom 12, below 29, 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 }, conformers { { x { { 51539, 10, -4 }, { -18162, 10, -4 }, { -47651, 10, -4 }, { -32872, 10, -4 }, { 1319, 10, -4 }, { 2628, 10, -3 }, { -44714, 10, -4 }, { -49147, 10, -4 }, { -20693, 10, -4 }, { -25132, 10, -4 }, { -40335, 10, -4 }, { -43745, 10, -4 }, { -12499, 10, -4 }, { 8407, 10, -4 }, { 10129, 10, -4 }, { 17687, 10, -4 }, { 19393, 10, -4 }, { 38312, 10, -4 }, { -48036, 10, -4 }, { 5056, 10, -3 }, { 37887, 10, -4 }, { -52585, 10, -4 }, { 62384, 10, -4 }, { 49712, 10, -4 }, { 61961, 10, -4 }, { -15867, 10, -4 }, { -22403, 10, -4 }, { -20507, 10, -4 }, { -44958, 10, -4 }, { -43589, 10, -4 }, { -53488, 10, -4 }, { -32012, 10, -4 }, { 1801, 10, -4 }, { 14211, 10, -4 }, { 15974, 10, -4 }, { 436, 10, -3 }, { 11728, 10, -4 }, { 23772, 10, -4 }, { 266, 10, -2 }, { 13604, 10, -4 }, { -44943, 10, -4 }, { 28435, 10, -4 }, { -63402, 10, -4 }, { -47664, 10, -4 }, { 72012, 10, -4 }, { 49382, 10, -4 }, { 71167, 10, -4 }, { -54275, 10, -4 }, { -52267, 10, -4 } }, y { { -17294, 10, -4 }, { -13736, 10, -4 }, { 23371, 10, -4 }, { -24502, 10, -4 }, { -1502, 10, -3 }, { -2421, 10, -4 }, { 2971, 10, -4 }, { 35842, 10, -4 }, { -1769, 10, -3 }, { -4661, 10, -4 }, { -4611, 10, -4 }, { -19349, 10, -4 }, { -15315, 10, -4 }, { -16847, 10, -4 }, { -12992, 10, -4 }, { -5017, 10, -4 }, { -108, 10, -3 }, { 4524, 10, -4 }, { 16438, 10, -4 }, { -1269, 10, -4 }, { 1749, 10, -3 }, { 21723, 10, -4 }, { 5905, 10, -4 }, { 24665, 10, -4 }, { 18872, 10, -4 }, { -24352, 10, -4 }, { -5002, 10, -4 }, { 4272, 10, -4 }, { -307, 10, -4 }, { -24302, 10, -4 }, { -21096, 10, -4 }, { -34608, 10, -4 }, { -17939, 10, -4 }, { -2611, 10, -3 }, { -22187, 10, -4 }, { -11477, 10, -4 }, { 3928, 10, -4 }, { -7271, 10, -4 }, { -526, 10, -4 }, { 8241, 10, -4 }, { -1784, 10, -4 }, { 222, 10, -2 }, { 20305, 10, -4 }, { 16297, 10, -4 }, { 1538, 10, -4 }, { 34766, 10, -4 }, { 2446, 10, -3 }, { 41067, 10, -4 }, { 39507, 10, -4 } }, z { { -8486, 10, -4 }, { -16872, 10, -4 }, { 1082, 10, -3 }, { 1855, 10, -4 }, { -431, 10, -3 }, { -506, 10, -4 }, { 111, 10, -4 }, { -13657, 10, -4 }, { 622, 10, -3 }, { 12842, 10, -4 }, { 11591, 10, -4 }, { 10169, 10, -4 }, { -6026, 10, -4 }, { 8371, 10, -4 }, { -15782, 10, -4 }, { 11126, 10, -4 }, { -13443, 10, -4 }, { 1199, 10, -4 }, { 679, 10, -4 }, { -2113, 10, -4 }, { 6324, 10, -4 }, { -12771, 10, -4 }, { -301, 10, -4 }, { 8136, 10, -4 }, { 4824, 10, -4 }, { 13385, 10, -4 }, { 23464, 10, -4 }, { 8498, 10, -4 }, { 20542, 10, -4 }, { 19951, 10, -4 }, { 5508, 10, -4 }, { 2771, 10, -4 }, { 16951, 10, -4 }, { 7485, 10, -4 }, { -17038, 10, -4 }, { -24958, 10, -4 }, { 13329, 10, -4 }, { 19968, 10, -4 }, { -21691, 10, -4 }, { -13464, 10, -4 }, { -8865, 10, -4 }, { 8904, 10, -4 }, { -13628, 10, -4 }, { -20903, 10, -4 }, { -2833, 10, -4 }, { 12112, 10, -4 }, { 6232, 10, -4 }, { -6562, 10, -4 }, { -22642, 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 "042EC14C00000001" }, { 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 { 702794, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55822, 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 { "10554248 39 17203619151051870886", "10763959 59 18411423916878996876", "10883706 89 18266155311604881648", "11089746 13 18341327816840005294", "11370993 144 18408602561288503022", "12422481 6 18113338604800763764", "12633257 1 15574719122456771619", "13103583 49 14562541660747579721", "13257819 101 18202565102965585220", "13402501 40 18412260619115376969", "13583140 156 18057054720824201530", "13785724 45 17912940383605914574", "13941219 33 11025788757378293157", "14223995 32 18116428133427257541", "14347329 18 18272082760545106017", "14466204 15 18259984885528183860", "14739800 52 18260818272645365489", "14950920 106 14707508987705021357", "15183329 4 17489594476184134246", "15209294 21 17967250897117381491", "15238133 3 17604160250128880548", "17349148 13 14979971258997005906", "17780758 139 12252178555126704469", "17844677 252 18338807817872603594", "193927 3 11747205845316265250", "20281389 69 18410578391872364650", "20621476 21 9583513244007672461", "21033648 29 18340476868018074792", "21054139 6 12823293486043480092", "21279426 13 18340774754191228654", "21315759 148 18188219809260765706", "21315764 268 18342177829427637385", "21859007 373 18263082132600500428", "23522609 53 16733566969705948102", "23559900 14 18127700331014644846", "23569914 2 17695860671159297976", "2838139 119 18271807852800100465", "2916195 48 18339924930397593626", "484985 159 11169906174769093757", "5104073 3 17967527961041451562", "633830 44 18411131472529503374", "8272917 22 17988092188094853494" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47971, 10, -2 }, { 1591, 10, -2 }, { 315, 10, -2 }, { 142, 10, -2 }, { 518, 10, -2 }, { 202, 10, -2 }, { -3, 10, -1 }, { 1086, 10, -2 }, { 7, 10, -1 }, { -336, 10, -2 }, { -41, 10, -2 }, { -9, 10, -1 }, { 0, 10, 0 }, { 275, 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 { 995891, 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 { 2734, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 188, 216, 93, 138, 199, 15, 149, 125, 181, 236, 164, 144, 42, 151, 166, 117, 202, 32, 169, 229, 220, 61, 212, 71, 112, 147, 67, 115, 64, 210, 34, 153, 223, 225, 100, 184, 63, 103, 24, 167, 160, 173, 130, 76, 59, 204, 215, 178, 19, 81, 9, 171, 11, 200, 209, 148, 106, 186, 79, 222, 145, 168, 205, 132, 22, 119, 77, 163, 154, 189, 62, 143, 73, 82, 206, 129, 69, 27, 203, 230, 105, 174, 23, 207, 135, 127, 95, 232, 44, 221, 172, 39, 211, 140, 7, 124, 107, 10, 192, 118, 75, 133, 233, 49, 128, 80, 56, 131, 35, 137, 108, 180, 48, 235, 83, 136, 196, 175, 111, 45, 70, 58, 104, 30, 2, 102, 214, 226, 37, 217, 152, 126, 96, 191, 234, 26, 89, 97, 47, 88, 159, 185, 182, 55, 122, 158, 176, 179, 113, 41, 85, 162, 238, 66, 87, 177, 161, 116, 194, 109, 142, 25, 99, 33, 29, 68, 57, 92, 134, 86, 16, 72, 31, 218, 141, 190, 53, 156, 8, 227, 78, 195, 54, 74, 187, 150, 90, 165, 17, 120, 5, 110, 170, 201, 228, 198, 123, 38, 94, 197, 155, 40, 3, 146, 157, 237, 193, 52, 183, 208, 91, 50, 51, 46, 213, 139, 101, 4, 84, 13, 6, 28, 231, 36, 65, 14, 60, 98, 219, 224, 114, 12, 43, 20, 21, 121, 18 } } } } }, 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 { "32", "1 -0.18", "11 0.3", "12 0.27", "13 0.57", "14 0.3", "15 0.3", "16 0.37", "17 0.37", "18 0.1", "19 0.57", "2 -0.57", "20 0.18", "21 -0.15", "22 0.33", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.57", "32 0.36", "4 -0.9", "41 0.37", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.36", "49 0.36", "5 -0.66", "6 -0.84", "7 -0.73", "8 -0.99", "9 0.33" } }, { 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 { 82, 10, -1 } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 6 cation", "1 7 donor", "1 8 cation", "1 8 donor", "5 4 9 10 11 12 rings", "6 18 20 21 23 24 25 rings", "6 5 6 14 15 16 17 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }