PC-Compounds ::= { { id { id cid 70558521 }, 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 }, element { o, o, o, o, o, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 6, 7, 9, 24, 11, 39, 15, 21, 25, 13, 14, 26, 10, 12, 9, 11, 15, 10, 27, 12, 28, 29, 30, 31, 32, 33, 34, 16, 18, 35, 18, 19, 20, 36, 22, 37, 23, 38, 22, 23, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 15, lbottom 35, right 18, rtop 17, rbottom 36, parity any, type planar } }, 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 }, conformers { { x { { -5205, 10, -3 }, { -1156, 10, -3 }, { -19769, 10, -4 }, { -1772, 10, -4 }, { 70769, 10, -4 }, { -61483, 10, -4 }, { -40014, 10, -4 }, { -15347, 10, -4 }, { -19447, 10, -4 }, { -31781, 10, -4 }, { -23579, 10, -4 }, { -35913, 10, -4 }, { -64708, 10, -4 }, { -73912, 10, -4 }, { -224, 10, -3 }, { 9972, 10, -4 }, { 34818, 10, -4 }, { 22224, 10, -4 }, { 35011, 10, -4 }, { 46708, 10, -4 }, { 5898, 10, -3 }, { 47091, 10, -4 }, { 5879, 10, -3 }, { -13332, 10, -4 }, { 82545, 10, -4 }, { -57435, 10, -4 }, { -34831, 10, -4 }, { -4234, 10, -3 }, { -55673, 10, -4 }, { -71963, 10, -4 }, { -68793, 10, -4 }, { -71331, 10, -4 }, { -81411, 10, -4 }, { -78398, 10, -4 }, { 8513, 10, -4 }, { 23084, 10, -4 }, { 26039, 10, -4 }, { 46744, 10, -4 }, { -10995, 10, -4 }, { 47191, 10, -4 }, { 67646, 10, -4 }, { -6123, 10, -4 }, { -2343, 10, -3 }, { -11502, 10, -4 }, { 90977, 10, -4 }, { 84463, 10, -4 }, { 82214, 10, -4 } }, y { { 6016, 10, -4 }, { 13028, 10, -4 }, { -28941, 10, -4 }, { -23176, 10, -4 }, { 14103, 10, -4 }, { 9958, 10, -4 }, { 1395, 10, -4 }, { -8079, 10, -4 }, { 4849, 10, -4 }, { 9587, 10, -4 }, { -16272, 10, -4 }, { -11534, 10, -4 }, { 24722, 10, -4 }, { 1268, 10, -4 }, { -13114, 10, -4 }, { -5738, 10, -4 }, { -3783, 10, -4 }, { -10041, 10, -4 }, { 9477, 10, -4 }, { -11034, 10, -4 }, { 8234, 10, -4 }, { 15486, 10, -4 }, { -5026, 10, -4 }, { 12503, 10, -4 }, { 6113, 10, -4 }, { 8494, 10, -4 }, { 19712, 10, -4 }, { -17914, 10, -4 }, { 30832, 10, -4 }, { 28105, 10, -4 }, { 26675, 10, -4 }, { -9293, 10, -4 }, { 4, 10, -1 }, { 2173, 10, -4 }, { 2822, 10, -4 }, { -18913, 10, -4 }, { 15571, 10, -4 }, { -21383, 10, -4 }, { -30915, 10, -4 }, { 25833, 10, -4 }, { -1123, 10, -3 }, { 19314, 10, -4 }, { 15749, 10, -4 }, { 2399, 10, -4 }, { 1236, 10, -3 }, { 3108, 10, -4 }, { -2454, 10, -4 } }, z { { 11557, 10, -4 }, { -12533, 10, -4 }, { 9249, 10, -4 }, { -13511, 10, -4 }, { 8196, 10, -4 }, { 1601, 10, -4 }, { 7196, 10, -4 }, { -1752, 10, -4 }, { -5004, 10, -4 }, { -53, 10, -3 }, { 5974, 10, -4 }, { 10448, 10, -4 }, { 3324, 10, -4 }, { 2762, 10, -4 }, { -6521, 10, -4 }, { -2242, 10, -4 }, { -2314, 10, -4 }, { -6016, 10, -4 }, { 2012, 10, -4 }, { -3104, 10, -4 }, { 4754, 10, -4 }, { 5547, 10, -4 }, { 43, 10, -3 }, { -26674, 10, -4 }, { 7151, 10, -4 }, { -8507, 10, -4 }, { -3033, 10, -4 }, { 16463, 10, -4 }, { 2397, 10, -4 }, { -4138, 10, -4 }, { 13302, 10, -4 }, { 1426, 10, -4 }, { -4725, 10, -4 }, { 12716, 10, -4 }, { 4245, 10, -4 }, { -12252, 10, -4 }, { 259, 10, -3 }, { -6445, 10, -4 }, { 5597, 10, -4 }, { 8866, 10, -4 }, { -418, 10, -4 }, { -31279, 10, -4 }, { -29377, 10, -4 }, { -30462, 10, -4 }, { 10279, 10, -4 }, { -3206, 10, -4 }, { 13967, 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 "0434A33900000001" }, { 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 { 1015766, 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 { 40597, 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 { "10 15 18113617902672036424", "106641 1 18408608084879871531", "10670039 82 13398642627574695794", "12035758 1 17894923901894095941", "12236239 1 16056602010816883231", "12592606 108 11963398466464562961", "12616971 3 16298390205622987318", "12760667 363 11025798695663447325", "13288520 33 7997970168095687683", "13402501 40 18341895169034957537", "13533116 47 17750232513120850754", "13540713 5 17388275690723253999", "13668630 136 11891334231979979304", "13673619 4 11097855198326547183", "13685833 64 11241972581362286576", "14341114 176 18260548910019559452", "15163728 17 15194187936836296417", "15183329 4 12679467478189276380", "15461852 350 17846217807919057207", "16110190 28 18187929534080480236", "17980427 23 18410016576518212791", "20157964 124 17917716764414810606", "21033648 29 17895755089180880813", "21150785 3 12967129419703773896", "21403212 168 18333729100870910745", "21637258 2 14129347329488453995", "22122407 14 17560812059964767920", "22224240 67 18410013221948573051", "23198884 109 13901913314743953760", "23559900 14 18118711862191325767", "24771293 8 18410016507878467477", "2838139 119 18201716241566539529", "312425 54 17748827423492007058", "4073 2 18261116326734298562", "465052 167 12540702513572878842", "5104073 3 17678447581292663184", "56616090 284 11167936966196055647", "636775 8 11458419104076791208", "69474 34 18113341929237345477", "9953998 17 18113896096256751440", "999808 66 9439111083956142821" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48514, 10, -2 }, { 2001, 10, -2 }, { 213, 10, -2 }, { 128, 10, -2 }, { 1336, 10, -2 }, { 52, 10, -2 }, { 77, 10, -2 }, { -1057, 10, -2 }, { -768, 10, -2 }, { -144, 10, -2 }, { -5, 10, -2 }, { -59, 10, -2 }, { -22, 10, -2 }, { 116, 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 { 1024402, 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, 84, 24, 7, 27, 51, 56, 87, 59, 85, 61, 68, 52, 35, 57, 66, 53, 77, 6, 54, 71, 12, 75, 47, 73, 45, 16, 69, 78, 70, 43, 39, 38, 36, 18, 40, 14, 25, 72, 65, 17, 86, 79, 48, 22, 3, 9, 32, 5, 34, 55, 83, 46, 21, 63, 13, 50, 15, 80, 30, 33, 23, 19, 60, 10, 29, 67, 26, 81, 62, 82, 49, 44, 31, 76, 64, 58, 41, 28, 11, 74, 8, 20, 2, 42, 4, 37 } } } } }, 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 -0.36", "10 -0.15", "11 0.08", "12 -0.15", "15 0.47", "16 -0.14", "17 0.03", "18 -0.18", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 0.28", "25 0.28", "27 0.15", "28 0.15", "3 -0.53", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.57", "40 0.15", "41 0.15", "5 -0.36", "6 0.28", "7 0.08", "8 0.09", "9 0.08" } }, { 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 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 6 13 14 hydrophobe", "6 17 19 20 21 22 23 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 5 } } }