PC-Compounds ::= { { id { id cid 71267806 }, 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 }, element { o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 24, 25, 25, 25, 26 }, aid2 { 11, 16, 12, 48, 13, 49, 21, 51, 10, 20, 25, 11, 22, 24, 23, 24, 20, 26, 22, 26, 14, 15, 27, 12, 28, 13, 29, 16, 30, 17, 31, 32, 18, 33, 34, 21, 35, 19, 36, 37, 19, 38, 39, 40, 41, 23, 42, 43, 23, 44, 45, 46, 47, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, 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, double, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 6, bottom 12, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 29, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 16, bottom 12, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 13, bottom 21, below 35, parity clockwise, 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, 50, 51 }, conformers { { x { { 39652, 10, -4 }, { 43226, 10, -4 }, { 41506, 10, -4 }, { 6062, 10, -3 }, { -2869, 10, -3 }, { 16821, 10, -4 }, { 555, 10, -4 }, { -20348, 10, -4 }, { 3519, 10, -4 }, { -42399, 10, -4 }, { 30812, 10, -4 }, { 36993, 10, -4 }, { 47467, 10, -4 }, { -49039, 10, -4 }, { -49891, 10, -4 }, { 51577, 10, -4 }, { -63823, 10, -4 }, { -64669, 10, -4 }, { -71287, 10, -4 }, { -18002, 10, -4 }, { 57402, 10, -4 }, { 5099, 10, -4 }, { -4865, 10, -4 }, { 13574, 10, -4 }, { -26208, 10, -4 }, { -9601, 10, -4 }, { -4303, 10, -3 }, { 29842, 10, -4 }, { 29583, 10, -4 }, { 5605, 10, -3 }, { -43918, 10, -4 }, { -4831, 10, -3 }, { -49245, 10, -4 }, { -45357, 10, -4 }, { 58561, 10, -4 }, { -64775, 10, -4 }, { -68429, 10, -4 }, { -69872, 10, -4 }, { -6566, 10, -3 }, { -81675, 10, -4 }, { -71575, 10, -4 }, { 50145, 10, -4 }, { 66471, 10, -4 }, { 21033, 10, -4 }, { -35368, 10, -4 }, { -20446, 10, -4 }, { -21034, 10, -4 }, { 36244, 10, -4 }, { 38617, 10, -4 }, { -1185, 10, -3 }, { 64351, 10, -4 } }, y { { -3141, 10, -4 }, { 24775, 10, -4 }, { -8604, 10, -4 }, { -20902, 10, -4 }, { -4952, 10, -4 }, { 155, 10, -3 }, { -13062, 10, -4 }, { 16621, 10, -4 }, { 21315, 10, -4 }, { -38, 10, -3 }, { 6999, 10, -4 }, { 12161, 10, -4 }, { 1762, 10, -4 }, { -1936, 10, -4 }, { -8278, 10, -4 }, { -3435, 10, -4 }, { 1845, 10, -4 }, { -4474, 10, -4 }, { -5984, 10, -4 }, { 3692, 10, -4 }, { -17453, 10, -4 }, { 8414, 10, -4 }, { -821, 10, -4 }, { -11299, 10, -4 }, { -18923, 10, -4 }, { 24513, 10, -4 }, { 10231, 10, -4 }, { 14802, 10, -4 }, { 13562, 10, -4 }, { 5728, 10, -4 }, { 4401, 10, -4 }, { -12188, 10, -4 }, { -19094, 10, -4 }, { -6397, 10, -4 }, { 3561, 10, -4 }, { 12591, 10, -4 }, { -3, 10, -4 }, { -10739, 10, -4 }, { 5907, 10, -4 }, { -2538, 10, -4 }, { -16599, 10, -4 }, { -24831, 10, -4 }, { -18018, 10, -4 }, { -18931, 10, -4 }, { -24637, 10, -4 }, { -19668, 10, -4 }, { -24133, 10, -4 }, { 31018, 10, -4 }, { -4689, 10, -4 }, { 34798, 10, -4 }, { -2988, 10, -3 } }, z { { -955, 10, -3 }, { 6362, 10, -4 }, { 19866, 10, -4 }, { -15109, 10, -4 }, { 692, 10, -4 }, { -2487, 10, -4 }, { 1853, 10, -4 }, { -5219, 10, -4 }, { -7218, 10, -4 }, { -57, 10, -4 }, { -4363, 10, -4 }, { 8692, 10, -4 }, { 12168, 10, -4 }, { 1364, 10, -3 }, { -10818, 10, -4 }, { -1542, 10, -4 }, { 1316, 10, -3 }, { -11276, 10, -4 }, { 2393, 10, -4 }, { -1919, 10, -4 }, { -1731, 10, -4 }, { -39, 10, -2 }, { -1167, 10, -4 }, { 971, 10, -4 }, { 4187, 10, -4 }, { -7629, 10, -4 }, { -2787, 10, -4 }, { -12, 10, -1 }, { 16635, 10, -4 }, { 17682, 10, -4 }, { 2099, 10, -3 }, { 17436, 10, -4 }, { -9194, 10, -4 }, { -20631, 10, -4 }, { -6313, 10, -4 }, { 11172, 10, -4 }, { 2293, 10, -3 }, { -1861, 10, -3 }, { -14683, 10, -4 }, { 1861, 10, -4 }, { 5148, 10, -4 }, { 1836, 10, -4 }, { 4364, 10, -4 }, { 2709, 10, -4 }, { 5966, 10, -4 }, { 13476, 10, -4 }, { -3945, 10, -4 }, { 3743, 10, -4 }, { 28285, 10, -4 }, { -10242, 10, -4 }, { -14933, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043F75DE00000001" }, { 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 { 656811, 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 { 71298, 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 17967538935088658688", "10906281 52 18335718160328765861", "11646440 116 18410301332818477193", "11796584 16 15719389551441973633", "11963148 33 18040994063919519987", "12166972 35 18342742922422377769", "12236239 1 17988925600459273783", "12403259 415 18409442579613993588", "12516196 113 18409445912703430153", "12596602 18 17060616711577394267", "13140716 1 18118407478201227961", "13533116 47 18202563990785372120", "13673619 4 18341056216620621860", "13782708 43 18131069307587522878", "13862211 1 18334290976950619751", "14251764 18 18060419127551661552", "14840074 17 18411696608367726927", "15131766 46 15696001921370308424", "15183329 4 13912315785907124481", "15537594 2 17676204684287176611", "15788980 27 17240196660202518091", "17349148 13 17894633642859763517", "18222031 100 18260267455916630132", "19141452 34 18201437021183986999", "20028762 73 18272366486000608247", "21130935 74 18202002161771461711", "21150785 3 13407084712175418691", "21236236 1 18335983069880879709", "21267235 1 18334301945933096911", "21279426 13 18334564712401954013", "21682296 61 18130232536669069998", "21792934 111 18334845117794722561", "22079108 93 16056591084135109343", "23081809 10 17489587896183467053", "23402539 116 18412259545799970143", "23522609 53 18124348010234912876", "23536379 177 17060623295851754075", "23559900 14 18334582382144744692", "23569914 152 17186130104352615071", "23569914 2 15837570412751210569", "23569917 315 18272375300033687799", "23569943 247 18197784297554883971", "23845131 108 17476364898702869913", "3004659 81 17675927607546380558", "335352 9 18334296491894376047", "3472631 163 11455875989088792106", "4340502 62 15698002928846600351", "465052 167 17894633655924007082", "5104073 3 18265331887972920651", "5265222 85 15575296383399719555", "59755656 215 18259985933679883462" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48669, 10, -2 }, { 172, 10, -1 }, { 199, 10, -2 }, { 124, 10, -2 }, { 871, 10, -2 }, { 7, 10, -1 }, { -25, 10, -2 }, { -612, 10, -2 }, { -111, 10, -2 }, { -2, 10, 0 }, { 34, 10, -2 }, { -1, 10, -1 }, { -15, 10, -2 }, { 79, 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 { 1041866, 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 { 2663, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 40, 89, 129, 118, 79, 148, 23, 110, 92, 9, 146, 126, 64, 47, 139, 11, 145, 43, 159, 51, 157, 72, 162, 31, 5, 17, 111, 122, 49, 83, 28, 154, 107, 161, 93, 131, 140, 70, 8, 53, 128, 37, 57, 69, 30, 58, 152, 34, 163, 134, 50, 75, 61, 150, 81, 35, 42, 78, 27, 123, 62, 38, 100, 115, 65, 137, 29, 56, 66, 25, 77, 33, 12, 106, 160, 71, 127, 141, 142, 91, 114, 52, 7, 60, 101, 86, 144, 4, 147, 24, 155, 116, 112, 135, 120, 2, 85, 84, 19, 158, 82, 15, 67, 97, 119, 151, 109, 80, 153, 121, 32, 3, 90, 44, 125, 54, 36, 149, 117, 63, 143, 104, 88, 95, 94, 6, 124, 45, 130, 96, 108, 74, 39, 87, 133, 59, 18, 48, 46, 136, 73, 41, 156, 76, 26, 14, 21, 10, 103, 99, 105, 22, 68, 13, 102, 16, 138, 98, 55, 113, 20, 132 } } } } }, 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 { "26", "1 -0.56", "10 0.37", "11 0.54", "12 0.28", "13 0.28", "16 0.28", "2 -0.68", "20 0.41", "21 0.28", "22 0.11", "23 0.23", "24 0.04", "25 0.37", "26 0.47", "3 -0.68", "4 -0.68", "44 0.15", "48 0.4", "49 0.4", "5 -0.84", "50 0.15", "51 0.4", "6 0.05", "7 -0.57", "8 -0.62", "9 -0.57" } }, { 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 { 62, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "3 5 8 20 cation", "3 6 7 24 cation", "3 8 9 26 cation", "5 1 11 12 13 16 rings", "5 6 7 22 23 24 rings", "6 10 14 15 17 18 19 rings", "6 8 9 20 22 23 26 rings" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }