PC-Compounds ::= { { id { id cid 60188428 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { o, o, o, o, o, n, n, n, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34 }, aid2 { 16, 55, 17, 19, 23, 33, 34, 10, 12, 17, 14, 15, 23, 19, 28, 53, 30, 31, 32, 11, 14, 35, 13, 16, 36, 13, 15, 37, 19, 38, 39, 40, 22, 41, 42, 18, 20, 21, 43, 24, 44, 45, 25, 46, 47, 26, 48, 27, 25, 49, 50, 51, 52, 27, 54, 56, 29, 57, 58, 30, 59, 60, 61, 62, 33, 63, 64, 34, 65, 66, 67, 68, 69, 70 }, order { single, single, double, 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, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 11, bottom 14, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 16, bottom 13, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 15, bottom 13, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 12, bottom 19, below 38, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 39866, 10, -4 }, { 22486, 10, -4 }, { -6131, 10, -4 }, { 13232, 10, -4 }, { -70237, 10, -4 }, { 22419, 10, -4 }, { 10873, 10, -4 }, { -14586, 10, -4 }, { -48863, 10, -4 }, { 28107, 10, -4 }, { 20319, 10, -4 }, { 811, 10, -3 }, { 7762, 10, -4 }, { 24632, 10, -4 }, { 285, 10, -3 }, { 28624, 10, -4 }, { 28525, 10, -4 }, { 43442, 10, -4 }, { -4889, 10, -4 }, { 50067, 10, -4 }, { 48361, 10, -4 }, { -9234, 10, -4 }, { 6611, 10, -4 }, { 59405, 10, -4 }, { 53112, 10, -4 }, { -14199, 10, -4 }, { -6958, 10, -4 }, { -27768, 10, -4 }, { -37789, 10, -4 }, { -39316, 10, -4 }, { -62672, 10, -4 }, { -46782, 10, -4 }, { -72443, 10, -4 }, { -56933, 10, -4 }, { 38893, 10, -4 }, { 18008, 10, -4 }, { 3254, 10, -4 }, { 8976, 10, -4 }, { 31266, 10, -4 }, { 26261, 10, -4 }, { 22766, 10, -4 }, { 32139, 10, -4 }, { 46738, 10, -4 }, { 42681, 10, -4 }, { 55641, 10, -4 }, { 5692, 10, -3 }, { 40912, 10, -4 }, { -15634, 10, -4 }, { 69371, 10, -4 }, { 60468, 10, -4 }, { 44622, 10, -4 }, { 60212, 10, -4 }, { -12543, 10, -4 }, { -24063, 10, -4 }, { 44994, 10, -4 }, { -10622, 10, -4 }, { -27079, 10, -4 }, { -31047, 10, -4 }, { -34541, 10, -4 }, { -47353, 10, -4 }, { -42168, 10, -4 }, { -29501, 10, -4 }, { -64518, 10, -4 }, { -64679, 10, -4 }, { -36696, 10, -4 }, { -47885, 10, -4 }, { -82725, 10, -4 }, { -71566, 10, -4 }, { -55527, 10, -4 }, { -55788, 10, -4 } }, y { { 30643, 10, -4 }, { -25843, 10, -4 }, { 28825, 10, -4 }, { 19687, 10, -4 }, { -24213, 10, -4 }, { -2779, 10, -4 }, { 9784, 10, -4 }, { 14865, 10, -4 }, { -6636, 10, -4 }, { 10353, 10, -4 }, { 19685, 10, -4 }, { -713, 10, -4 }, { 11487, 10, -4 }, { 13467, 10, -4 }, { 2258, 10, -4 }, { 23093, 10, -4 }, { -15139, 10, -4 }, { -14956, 10, -4 }, { 19467, 10, -4 }, { -14877, 10, -4 }, { -27618, 10, -4 }, { -206, 10, -3 }, { 13239, 10, -4 }, { -26931, 10, -4 }, { -36675, 10, -4 }, { 1177, 10, -4 }, { 8491, 10, -4 }, { 20706, 10, -4 }, { 14169, 10, -4 }, { -83, 10, -3 }, { -3883, 10, -4 }, { -21127, 10, -4 }, { -10136, 10, -4 }, { -2698, 10, -3 }, { 10887, 10, -4 }, { 29122, 10, -4 }, { -9483, 10, -4 }, { 79, 10, -2 }, { 7751, 10, -4 }, { 24061, 10, -4 }, { 29097, 10, -4 }, { 14067, 10, -4 }, { -6507, 10, -4 }, { -15719, 10, -4 }, { -5605, 10, -4 }, { -25119, 10, -4 }, { -32514, 10, -4 }, { -7879, 10, -4 }, { -23987, 10, -4 }, { -31178, 10, -4 }, { -41817, 10, -4 }, { -44235, 10, -4 }, { 6906, 10, -4 }, { -2395, 10, -4 }, { 32724, 10, -4 }, { 11032, 10, -4 }, { 31418, 10, -4 }, { 19585, 10, -4 }, { 15767, 10, -4 }, { 19368, 10, -4 }, { -276, 10, -3 }, { -5509, 10, -4 }, { -8044, 10, -4 }, { 6867, 10, -4 }, { -23239, 10, -4 }, { -25989, 10, -4 }, { -8611, 10, -4 }, { -561, 10, -3 }, { -23033, 10, -4 }, { -37856, 10, -4 } }, z { { -17259, 10, -4 }, { -2647, 10, -4 }, { -4172, 10, -4 }, { 40196, 10, -4 }, { 1218, 10, -4 }, { -212, 10, -3 }, { 19156, 10, -4 }, { -20773, 10, -4 }, { -5439, 10, -4 }, { 611, 10, -4 }, { -8982, 10, -4 }, { -3526, 10, -4 }, { -12881, 10, -4 }, { 15239, 10, -4 }, { 10436, 10, -4 }, { -21356, 10, -4 }, { -1785, 10, -4 }, { -397, 10, -4 }, { -12029, 10, -4 }, { -1422, 10, -3 }, { 6633, 10, -4 }, { 14402, 10, -4 }, { 32071, 10, -4 }, { -1443, 10, -3 }, { -4639, 10, -4 }, { 27488, 10, -4 }, { 36011, 10, -4 }, { -21745, 10, -4 }, { -12271, 10, -4 }, { -14858, 10, -4 }, { -9644, 10, -4 }, { -4166, 10, -4 }, { 27, 10, -3 }, { 5609, 10, -4 }, { -951, 10, -4 }, { -3898, 10, -4 }, { -7944, 10, -4 }, { -23205, 10, -4 }, { 21864, 10, -4 }, { 17558, 10, -4 }, { -28393, 10, -4 }, { -26471, 10, -4 }, { 5687, 10, -4 }, { -22284, 10, -4 }, { -1593, 10, -3 }, { 13037, 10, -4 }, { 12984, 10, -4 }, { 7867, 10, -4 }, { -10927, 10, -4 }, { -24454, 10, -4 }, { -9289, 10, -4 }, { -1166, 10, -4 }, { -26745, 10, -4 }, { 30229, 10, -4 }, { -25254, 10, -4 }, { 45887, 10, -4 }, { -1956, 10, -3 }, { -32135, 10, -4 }, { -1907, 10, -4 }, { -13465, 10, -4 }, { -2528, 10, -3 }, { -13402, 10, -4 }, { -19635, 10, -4 }, { -10038, 10, -4 }, { -43, 10, -3 }, { -13947, 10, -4 }, { -3165, 10, -4 }, { 10223, 10, -4 }, { 15746, 10, -4 }, { 6104, 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 "0396670C00000001" }, { 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 { 81518, 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 { 60904, 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 { "10577160 103 17531547463766145022", "108634 29 16951131814744200817", "11135609 12 18261660541359346829", "11387372 6 16768190392864355430", "11578080 2 17626097916511528017", "117089 54 18115600382441422179", "11763715 3 17560247895500809192", "11961588 58 14996295703622838196", "12166972 35 18342742896794771074", "12293681 25 17532110442803330496", "12633257 1 16487247820699819389", "12969540 114 14057298424027084206", "13636023 20 18044376256222681939", "13690498 29 17604148108810242717", "13782708 43 18272642464078433119", "14068700 675 18271529680806299570", "14340393 91 18115029597643622783", "14950920 106 17346310566523702383", "15082195 135 17531827826204096414", "17138139 8 17022895705685262896", "17492 54 14923947825672518845", "17909252 39 18333733511301144606", "18603816 31 17835810690319450554", "20775438 99 17386572508235382366", "21344244 181 17822299006779265859", "22223350 30 17914607496267337191", "22393880 68 17023450968206576021", "23559900 14 18335687313747442245", "244849 19 17986645161397880169", "3552219 110 17988646264539852218", "4015057 19 17605011225638571364", "42626532 9 18271797996230361337", "437795 70 17748832908170576483", "44880168 125 18410004473659796215", "46194498 28 18260265261088063542", "513532 50 17822846593180527424", "57527295 17 17458908107132496482", "6009941 240 17843399583987793685", "6823239 73 18188475918217985397", "70251023 43 18333454222700112130" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65043, 10, -2 }, { 1421, 10, -2 }, { 379, 10, -2 }, { 311, 10, -2 }, { 1733, 10, -2 }, { 126, 10, -2 }, { 377, 10, -2 }, { 1667, 10, -2 }, { -652, 10, -2 }, { -31, 10, -1 }, { -131, 10, -2 }, { -44, 10, -2 }, { -258, 10, -2 }, { 125, 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 { 1383431, 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 { 3591, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 24, 25, 31, 5, 8, 14, 22, 7, 26, 18, 10, 16, 28, 29, 19, 15, 30, 11, 9, 3, 20, 32, 33, 23, 21, 27, 2, 6, 4, 17, 13, 12 } } } } }, 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 { "33", "1 -0.68", "10 0.3", "12 0.44", "13 0.06", "14 0.3", "15 -0.03", "16 0.28", "17 0.57", "18 0.06", "19 0.57", "2 -0.57", "22 -0.15", "23 0.62", "26 -0.15", "27 -0.14", "28 0.3", "3 -0.57", "30 0.27", "31 0.27", "32 0.27", "33 0.28", "34 0.28", "4 -0.57", "48 0.15", "5 -0.56", "53 0.37", "54 0.15", "55 0.4", "56 0.15", "6 -0.66", "7 -0.47", "8 -0.73", "9 -0.81" } }, { 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 { 12, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "1 9 cation", "5 18 20 21 24 25 rings", "6 5 9 31 32 33 34 rings", "6 7 15 22 23 26 27 rings", "8 6 7 10 11 12 13 14 15 rings" } } }, count { heavy-atom 34, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }