PC-Compounds ::= { { id { id cid 11154283 }, 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 }, element { f, f, f, f, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 24, 25, 25, 26, 26, 28, 29, 29, 30 }, aid2 { 27, 27, 27, 28, 9, 15, 21, 13, 20, 35, 14, 23, 40, 15, 23, 11, 23, 24, 22, 13, 16, 17, 31, 32, 18, 19, 22, 18, 33, 19, 34, 36, 37, 27, 38, 39, 25, 26, 24, 41, 28, 42, 29, 43, 30, 30, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, 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, 44, 45 }, conformers { { x { { 56391, 10, -4 }, { 7668, 10, -3 }, { 64209, 10, -4 }, { 5989, 10, -4 }, { -37833, 10, -4 }, { 45411, 10, -4 }, { -12732, 10, -4 }, { -23206, 10, -4 }, { -50709, 10, -4 }, { -35386, 10, -4 }, { -56331, 10, -4 }, { 26538, 10, -4 }, { 40481, 10, -4 }, { 455, 10, -4 }, { -34886, 10, -4 }, { 15741, 10, -4 }, { 24294, 10, -4 }, { 2699, 10, -4 }, { 11252, 10, -4 }, { 59045, 10, -4 }, { -29281, 10, -4 }, { -46798, 10, -4 }, { -2407, 10, -3 }, { -4684, 10, -3 }, { -15688, 10, -4 }, { -34388, 10, -4 }, { 64055, 10, -4 }, { -7109, 10, -4 }, { -25812, 10, -4 }, { -12172, 10, -4 }, { 47045, 10, -4 }, { 40877, 10, -4 }, { 17358, 10, -4 }, { 32619, 10, -4 }, { 39397, 10, -4 }, { -5347, 10, -4 }, { 9636, 10, -4 }, { 65691, 10, -4 }, { 59575, 10, -4 }, { -13574, 10, -4 }, { -55515, 10, -4 }, { -11342, 10, -4 }, { -44952, 10, -4 }, { -29745, 10, -4 }, { -549, 10, -3 } }, y { { -20703, 10, -4 }, { -13566, 10, -4 }, { -378, 10, -3 }, { -28431, 10, -4 }, { -9503, 10, -4 }, { 4055, 10, -4 }, { 30669, 10, -4 }, { 9778, 10, -4 }, { -11658, 10, -4 }, { 30436, 10, -4 }, { 193, 10, -4 }, { 17682, 10, -4 }, { 13076, 10, -4 }, { 26309, 10, -4 }, { 378, 10, -3 }, { 10371, 10, -4 }, { 29306, 10, -4 }, { 14683, 10, -4 }, { 3362, 10, -3 }, { -119, 10, -4 }, { -20046, 10, -4 }, { 9802, 10, -4 }, { 23423, 10, -4 }, { 2366, 10, -3 }, { -18895, 10, -4 }, { -31662, 10, -4 }, { -9614, 10, -4 }, { -29476, 10, -4 }, { -42241, 10, -4 }, { -41148, 10, -4 }, { 21844, 10, -4 }, { 8132, 10, -4 }, { 1349, 10, -4 }, { 35084, 10, -4 }, { -4169, 10, -4 }, { 8974, 10, -4 }, { 42687, 10, -4 }, { 8589, 10, -4 }, { -5139, 10, -4 }, { 40566, 10, -4 }, { 29529, 10, -4 }, { -1021, 10, -3 }, { -32765, 10, -4 }, { -51323, 10, -4 }, { -49382, 10, -4 } }, z { { -7617, 10, -4 }, { -4076, 10, -4 }, { -19038, 10, -4 }, { -1758, 10, -4 }, { -2442, 10, -4 }, { 933, 10, -4 }, { 1453, 10, -4 }, { 119, 10, -4 }, { -5716, 10, -4 }, { -4541, 10, -4 }, { -803, 10, -3 }, { 8755, 10, -4 }, { 11355, 10, -4 }, { 3907, 10, -4 }, { -257, 10, -3 }, { 13707, 10, -4 }, { 1378, 10, -4 }, { 11282, 10, -4 }, { -1047, 10, -4 }, { 3782, 10, -4 }, { 564, 10, -4 }, { -6158, 10, -4 }, { -105, 10, -3 }, { -7123, 10, -4 }, { -2161, 10, -4 }, { 6266, 10, -4 }, { -6863, 10, -4 }, { 848, 10, -4 }, { 9275, 10, -4 }, { 6567, 10, -4 }, { 12134, 10, -4 }, { 21154, 10, -4 }, { 19549, 10, -4 }, { -2553, 10, -4 }, { 413, 10, -4 }, { 15796, 10, -4 }, { -682, 10, -3 }, { 4124, 10, -4 }, { 13513, 10, -4 }, { -626, 10, -4 }, { -9834, 10, -4 }, { -6996, 10, -4 }, { 8578, 10, -4 }, { 13749, 10, -4 }, { 8914, 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 "00AA336B00000001" }, { 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 { 842423, 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 { 40723, 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 { "10256941 240 14080885886090344898", "10462674 296 16974763816182602182", "10693767 8 17410469397935164871", "12553582 1 16967438878181055633", "12643181 29 18409162200154286066", "12645989 146 18127409166676110983", "13402501 40 18343581832935787182", "13785724 45 17614011007380089699", "138480 1 17617925947505476169", "14117953 113 18334844010294579925", "14251740 79 18272653424122419729", "14251757 5 18408042914075060058", "14289585 56 17023175007683335788", "14444916 359 18338806615777600465", "14461889 52 18201706385302489144", "15001296 14 18188760777513160376", "15230672 131 18190174590816655146", "15351339 4 18265044739518978698", "15439362 3 17615678541428712413", "15927050 60 18053656976749817613", "16719943 64 18409159987555298554", "17627616 140 18119245060848057082", "17909252 39 17978516661086665320", "19958102 18 18336254683063844876", "21133410 230 18042709294143700907", "21781051 124 17968954097059194787", "22440779 20 16374134552153316930", "23379529 103 18265898149383127832", "23559900 14 18340761654235651152", "23572383 38 18201725033601997614", "3044373 233 16484472507285560814", "3383291 50 18410566327715938443", "395649 100 18408890638452672390", "437795 70 18412268333187467670", "437795 96 18272654558548329974", "44062 13 18410574032623055274", "4435113 14 17845109389346702758", "4461854 278 15743891437827277074", "474144 1 17751059333317490962", "5085150 59 18270388383732156274", "508706 21 18410567426895022551", "5265222 85 18335422352767484165", "5309563 4 16460796052947201539", "56633871 153 17979081810121565811", "59755656 215 18411132507115033230", "6138700 20 18341609304780459751", "6437827 68 18411700997934838934", "70634741 139 18340774836165346776" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55342, 10, -2 }, { 1445, 10, -2 }, { 558, 10, -2 }, { 104, 10, -2 }, { 244, 10, -1 }, { 292, 10, -2 }, { 1, 10, -2 }, { 476, 10, -2 }, { 543, 10, -2 }, { -4, 10, 0 }, { -76, 10, -2 }, { 91, 10, -2 }, { 8, 10, -2 }, { 252, 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 { 1215404, 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 { 2979, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 217, 274, 48, 242, 80, 155, 114, 203, 196, 147, 83, 277, 63, 223, 161, 111, 3, 82, 146, 207, 241, 187, 237, 266, 224, 142, 116, 282, 105, 168, 118, 130, 66, 107, 270, 248, 53, 35, 103, 263, 259, 171, 185, 25, 206, 252, 272, 236, 178, 260, 31, 131, 55, 220, 61, 267, 97, 273, 214, 79, 137, 215, 145, 176, 232, 281, 202, 186, 74, 77, 275, 181, 108, 172, 112, 208, 153, 34, 22, 197, 261, 190, 157, 233, 221, 151, 46, 279, 198, 164, 244, 218, 10, 264, 71, 163, 158, 144, 60, 119, 123, 182, 12, 86, 254, 229, 169, 59, 166, 192, 154, 143, 271, 268, 139, 251, 179, 52, 92, 225, 30, 191, 47, 180, 117, 235, 212, 129, 87, 141, 110, 200, 127, 265, 135, 133, 201, 210, 230, 89, 4, 6, 247, 70, 72, 250, 149, 95, 45, 246, 177, 140, 67, 245, 231, 189, 148, 238, 222, 21, 249, 15, 121, 204, 33, 94, 278, 27, 125, 62, 228, 75, 17, 90, 44, 29, 256, 78, 128, 98, 195, 68, 170, 269, 36, 257, 160, 234, 56, 253, 209, 216, 26, 69, 14, 120, 199, 84, 132, 51, 100, 239, 165, 32, 76, 13, 40, 194, 49, 115, 193, 226, 258, 122, 16, 96, 5, 58, 85, 65, 88, 243, 173, 73, 184, 37, 8, 24, 104, 219, 227, 41, 205, 39, 276, 152, 93, 183, 167, 18, 134, 91, 99, 240, 150, 106, 64, 126, 19, 113, 211, 280, 57, 20, 38, 138, 188, 213, 174, 42, 255, 11, 156, 102, 7, 43, 136, 159, 54, 109, 23, 9, 2, 101, 50, 162, 28, 262, 175, 124, 81 } } } } }, 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 { "41", "1 -0.34", "10 -0.62", "11 -0.23", "12 -0.14", "13 0.41", "14 0.1", "15 0.11", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.27", "21 -0.02", "22 0.23", "23 0.72", "24 0.16", "25 -0.15", "26 -0.15", "27 1.02", "28 0.19", "29 -0.15", "3 -0.34", "30 -0.15", "33 0.15", "34 0.15", "35 0.36", "36 0.15", "37 0.15", "4 -0.19", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 0.59", "6 -0.9", "7 -0.6", "8 -0.57", "9 -0.42" } }, { 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 { 7, 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 { "8", "1 6 cation", "1 6 donor", "1 7 donor", "4 7 8 10 23 cation", "5 5 9 11 15 22 rings", "6 12 14 16 17 18 19 rings", "6 21 25 26 28 29 30 rings", "6 8 10 15 22 23 24 rings" } } }, count { heavy-atom 30, 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 4 } } }