PC-Compounds ::= { { id { id cid 68070506 }, 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 }, element { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 27, 27, 27, 28, 28, 28 }, aid2 { 13, 15, 26, 21, 26, 24, 27, 25, 28, 26, 11, 12, 13, 9, 10, 29, 30, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 14, 16, 39, 18, 19, 20, 17, 40, 21, 22, 41, 42, 43, 44, 45, 46, 47, 48, 49, 23, 24, 50, 25, 51, 25, 52, 53, 54, 55, 56, 57 }, order { double, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 13, lbottom 39, right 16, rtop 40, rbottom 17, parity opposite, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -24307, 10, -4 }, { 25198, 10, -4 }, { 18732, 10, -4 }, { 10213, 10, -4 }, { 35081, 10, -4 }, { 25201, 10, -4 }, { -40829, 10, -4 }, { -65181, 10, -4 }, { -5377, 10, -3 }, { -59862, 10, -4 }, { -45347, 10, -4 }, { -51539, 10, -4 }, { -27729, 10, -4 }, { -17166, 10, -4 }, { 29876, 10, -4 }, { -7207, 10, -4 }, { 3963, 10, -4 }, { 19538, 10, -4 }, { 43324, 10, -4 }, { 31447, 10, -4 }, { 16449, 10, -4 }, { 1906, 10, -4 }, { 26879, 10, -4 }, { 12337, 10, -4 }, { 24824, 10, -4 }, { 23281, 10, -4 }, { -2833, 10, -4 }, { 47522, 10, -4 }, { -72418, 10, -4 }, { -70493, 10, -4 }, { -5779, 10, -3 }, { -47359, 10, -4 }, { -5368, 10, -3 }, { -68205, 10, -4 }, { -36902, 10, -4 }, { -51279, 10, -4 }, { -57813, 10, -4 }, { -47459, 10, -4 }, { -18067, 10, -4 }, { -7042, 10, -4 }, { 9397, 10, -4 }, { 19533, 10, -4 }, { 21399, 10, -4 }, { 42644, 10, -4 }, { 49829, 10, -4 }, { 48489, 10, -4 }, { 21911, 10, -4 }, { 38504, 10, -4 }, { 35012, 10, -4 }, { -7981, 10, -4 }, { 36333, 10, -4 }, { -27, 10, -2 }, { -10398, 10, -4 }, { -5336, 10, -4 }, { 46662, 10, -4 }, { 51767, 10, -4 }, { 54525, 10, -4 } }, y { { 21832, 10, -4 }, { 27916, 10, -4 }, { 6716, 10, -4 }, { -44433, 10, -4 }, { -3706, 10, -3 }, { 13052, 10, -4 }, { 5727, 10, -4 }, { -522, 10, -4 }, { -10598, 10, -4 }, { 13754, 10, -4 }, { -8248, 10, -4 }, { 15693, 10, -4 }, { 10039, 10, -4 }, { -234, 10, -4 }, { 38265, 10, -4 }, { 17, 10, -4 }, { -9586, 10, -4 }, { 40359, 10, -4 }, { 33983, 10, -4 }, { 50951, 10, -4 }, { -5885, 10, -4 }, { -22545, 10, -4 }, { -15144, 10, -4 }, { -31804, 10, -4 }, { -28104, 10, -4 }, { 15742, 10, -4 }, { -47405, 10, -4 }, { -32476, 10, -4 }, { -2272, 10, -4 }, { -1929, 10, -4 }, { -20788, 10, -4 }, { -9721, 10, -4 }, { 1587, 10, -3 }, { 20852, 10, -4 }, { -15179, 10, -4 }, { -10251, 10, -4 }, { 14558, 10, -4 }, { 25849, 10, -4 }, { -7554, 10, -4 }, { 7775, 10, -4 }, { 40759, 10, -4 }, { 32639, 10, -4 }, { 49809, 10, -4 }, { 26562, 10, -4 }, { 29786, 10, -4 }, { 42594, 10, -4 }, { 53769, 10, -4 }, { 49331, 10, -4 }, { 5938, 10, -3 }, { -25179, 10, -4 }, { -11651, 10, -4 }, { -57833, 10, -4 }, { -46718, 10, -4 }, { -41317, 10, -4 }, { -29703, 10, -4 }, { -24429, 10, -4 }, { -40879, 10, -4 } }, z { { 75, 10, -2 }, { -7738, 10, -4 }, { -11619, 10, -4 }, { 7191, 10, -4 }, { -2787, 10, -4 }, { 988, 10, -3 }, { 4495, 10, -4 }, { -9979, 10, -4 }, { -8881, 10, -4 }, { -9079, 10, -4 }, { 3658, 10, -4 }, { 3553, 10, -4 }, { 6461, 10, -4 }, { 7425, 10, -4 }, { 974, 10, -4 }, { -1524, 10, -4 }, { -193, 10, -3 }, { 1203, 10, -3 }, { 6829, 10, -4 }, { -7381, 10, -4 }, { -6929, 10, -4 }, { 28, 10, -2 }, { -7195, 10, -4 }, { 2537, 10, -4 }, { -2462, 10, -4 }, { -1911, 10, -4 }, { 1213, 10, -3 }, { -8049, 10, -4 }, { -1925, 10, -4 }, { -19457, 10, -4 }, { -8795, 10, -4 }, { -17743, 10, -4 }, { -17892, 10, -4 }, { -9176, 10, -4 }, { 3699, 10, -4 }, { 12659, 10, -4 }, { 12475, 10, -4 }, { 3726, 10, -4 }, { 15357, 10, -4 }, { -9148, 10, -4 }, { 7884, 10, -4 }, { 19765, 10, -4 }, { 17272, 10, -4 }, { 14824, 10, -4 }, { -933, 10, -4 }, { 11237, 10, -4 }, { -11992, 10, -4 }, { -1561, 10, -3 }, { -1372, 10, -4 }, { 6367, 10, -4 }, { -11214, 10, -4 }, { 15473, 10, -4 }, { 4238, 10, -4 }, { 20887, 10, -4 }, { -18611, 10, -4 }, { -1949, 10, -4 }, { -7536, 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 "040EAC6A00000004" }, { 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 { 1000835, 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 { 30451, 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 { "10074138 170 17618196838965553320", "10090160 65 18340200916506579805", "10930396 42 18192408824836820106", "12107183 9 18191572263728147024", "12166972 35 18129661881232550619", "12769317 202 18270959158614915417", "12788726 201 17324936850315772498", "13590594 115 18123477080986932392", "138480 1 18267028258474211736", "13955234 65 18336831901262360659", "14068700 675 18056756537838575210", "14849402 71 18410581686444693716", "15439362 3 18411139173363745076", "18681886 176 18271238301324241883", "20642791 105 17689151631372733480", "2132832 1 18058166112162511881", "23559900 14 18337668620994822091", "23845131 108 18193268813577730249", "24771293 8 18200312109752566618", "249057 3 18053665777174606917", "283562 15 17759253899370137350", "3004659 81 18268421348982223863", "4058900 60 18337680835439252313", "4409770 3 17328860405634936574", "57124632 79 18411135882970267120", "6004065 56 18410573942550587554", "67856867 119 18341609304907177041", "7471813 234 18128533769496905249", "9981440 41 18122342647027325034" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53603, 10, -2 }, { 1176, 10, -2 }, { 721, 10, -2 }, { 108, 10, -2 }, { 2059, 10, -2 }, { 66, 10, -2 }, { 2, 10, -2 }, { -574, 10, -2 }, { -315, 10, -2 }, { -1229, 10, -2 }, { 122, 10, -2 }, { 1, 10, -1 }, { -7, 10, -2 }, { 82, 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 { 1110363, 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 { 3032, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 43, 55, 74, 56, 70, 53, 83, 16, 49, 51, 2, 17, 1, 46, 60, 48, 6, 30, 18, 37, 38, 27, 25, 36, 63, 72, 80, 39, 29, 10, 8, 52, 81, 68, 59, 3, 32, 62, 67, 73, 33, 58, 57, 69, 14, 5, 42, 66, 34, 20, 40, 24, 22, 23, 13, 15, 77, 79, 50, 35, 26, 47, 41, 11, 9, 21, 31, 54, 61, 71, 45, 64, 44, 76, 28, 86, 19, 85, 75, 84, 65, 12, 82, 78, 7 } } } } }, 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 -0.57", "11 0.3", "12 0.3", "13 0.62", "14 -0.14", "15 0.28", "16 -0.18", "17 0.03", "2 -0.43", "21 0.08", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 0.87", "27 0.28", "28 0.28", "3 -0.23", "39 0.15", "4 -0.36", "40 0.15", "5 -0.36", "50 0.15", "51 0.15", "6 -0.57", "7 -0.66" } }, { 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 { 102, 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 { "6", "1 1 acceptor", "1 4 acceptor", "1 5 acceptor", "4 15 18 19 20 hydrophobe", "6 17 21 22 23 24 25 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }