PC-Compounds ::= { { id { id cid 55470234 }, 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 }, element { f, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 14, 7, 8, 11, 9, 10, 12, 14, 21, 44, 15, 24, 9, 31, 32, 10, 33, 34, 35, 36, 37, 38, 13, 14, 39, 15, 40, 41, 16, 17, 18, 19, 42, 20, 43, 23, 45, 22, 46, 22, 47, 26, 27, 48, 25, 49, 25, 50, 51, 28, 52, 29, 53, 30, 54, 30, 55 }, order { single, double, 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, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 13, bottom 14, below 39, parity any, 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 }, conformers { { x { { -7337, 10, -3 }, { -23865, 10, -4 }, { 3478, 10, -4 }, { 282, 10, -2 }, { -27149, 10, -4 }, { 61152, 10, -4 }, { 15905, 10, -4 }, { 3545, 10, -4 }, { 28128, 10, -4 }, { 15768, 10, -4 }, { -8174, 10, -4 }, { 39844, 10, -4 }, { -8996, 10, -4 }, { -20628, 10, -4 }, { 52273, 10, -4 }, { -395, 10, -3 }, { -14797, 10, -4 }, { 54004, 10, -4 }, { -4704, 10, -4 }, { -15552, 10, -4 }, { -38946, 10, -4 }, { -10506, 10, -4 }, { 65593, 10, -4 }, { 72296, 10, -4 }, { 74965, 10, -4 }, { -44077, 10, -4 }, { -45446, 10, -4 }, { -55708, 10, -4 }, { -57076, 10, -4 }, { -62207, 10, -4 }, { 16656, 10, -4 }, { 16654, 10, -4 }, { 3493, 10, -4 }, { -5182, 10, -4 }, { 28155, 10, -4 }, { 37082, 10, -4 }, { 15624, 10, -4 }, { 15056, 10, -4 }, { -7381, 10, -4 }, { 3829, 10, -3 }, { 41507, 10, -4 }, { 375, 10, -4 }, { -18784, 10, -4 }, { -23145, 10, -4 }, { 46636, 10, -4 }, { -836, 10, -4 }, { -20076, 10, -4 }, { -11108, 10, -4 }, { 6732, 10, -3 }, { 79285, 10, -4 }, { 84069, 10, -4 }, { -39111, 10, -4 }, { -42123, 10, -4 }, { -59705, 10, -4 }, { -62152, 10, -4 } }, y { { -33447, 10, -4 }, { 647, 10, -3 }, { 5472, 10, -4 }, { -944, 10, -3 }, { -3942, 10, -4 }, { -4402, 10, -4 }, { 10709, 10, -4 }, { -9208, 10, -4 }, { 5239, 10, -4 }, { -14688, 10, -4 }, { 10684, 10, -4 }, { -14645, 10, -4 }, { 25802, 10, -4 }, { 4332, 10, -4 }, { -14222, 10, -4 }, { 32673, 10, -4 }, { 32849, 10, -4 }, { -23686, 10, -4 }, { 46592, 10, -4 }, { 46769, 10, -4 }, { -11476, 10, -4 }, { 53641, 10, -4 }, { -23029, 10, -4 }, { -408, 10, -3 }, { -1307, 10, -3 }, { -19394, 10, -4 }, { -10978, 10, -4 }, { -26814, 10, -4 }, { -18398, 10, -4 }, { -26315, 10, -4 }, { 21608, 10, -4 }, { 795, 10, -3 }, { -13043, 10, -4 }, { -134, 10, -2 }, { 909, 10, -3 }, { 9148, 10, -4 }, { -25627, 10, -4 }, { -12169, 10, -4 }, { 7805, 10, -4 }, { -25165, 10, -4 }, { -9352, 10, -4 }, { 27505, 10, -4 }, { 2761, 10, -3 }, { -4871, 10, -4 }, { -31421, 10, -4 }, { 51942, 10, -4 }, { 52256, 10, -4 }, { 64477, 10, -4 }, { -30264, 10, -4 }, { 3877, 10, -4 }, { -12366, 10, -4 }, { -19873, 10, -4 }, { -5073, 10, -4 }, { -32982, 10, -4 }, { -18018, 10, -4 } }, z { { 1888, 10, -4 }, { 1447, 10, -3 }, { 3725, 10, -4 }, { 5235, 10, -4 }, { -63, 10, -2 }, { 6622, 10, -4 }, { -2074, 10, -4 }, { 3571, 10, -4 }, { 5381, 10, -4 }, { 11016, 10, -4 }, { -3394, 10, -4 }, { 12373, 10, -4 }, { -2862, 10, -4 }, { 2814, 10, -4 }, { 3885, 10, -4 }, { 8178, 10, -4 }, { -13409, 10, -4 }, { -6087, 10, -4 }, { 8671, 10, -4 }, { -12917, 10, -4 }, { -4211, 10, -4 }, { -1877, 10, -4 }, { -1374, 10, -3 }, { -1024, 10, -4 }, { -11225, 10, -4 }, { -14485, 10, -4 }, { 812, 10, -3 }, { -12427, 10, -4 }, { 10179, 10, -4 }, { -95, 10, -4 }, { -1649, 10, -4 }, { -1269, 10, -3 }, { -6725, 10, -4 }, { 8694, 10, -4 }, { 1567, 10, -3 }, { 409, 10, -4 }, { 10215, 10, -4 }, { 21685, 10, -4 }, { -13974, 10, -4 }, { 15146, 10, -4 }, { 21853, 10, -4 }, { 16701, 10, -4 }, { -22055, 10, -4 }, { -15605, 10, -4 }, { -7975, 10, -4 }, { 17295, 10, -4 }, { -21125, 10, -4 }, { -1486, 10, -4 }, { -21651, 10, -4 }, { 1337, 10, -4 }, { -17065, 10, -4 }, { -24143, 10, -4 }, { 16539, 10, -4 }, { -20422, 10, -4 }, { 19773, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034E689A00000001" }, { 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 { 871356, 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 { 45674, 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 { "102385 1 17905041452367453843", "10411042 1 18410011065568924953", "11056379 131 18267022765326688390", "11059845 2 17631473215229225051", "11101153 10 18261682536583741068", "11331351 85 18131636703417384897", "11445158 3 16988551446881083800", "11607047 74 17624685049213544707", "11763715 3 18335998492596730412", "11991303 11 17828196597855636165", "12342043 65 17917713466354726242", "12788726 201 18260820462999857554", "13540713 4 18199445728781247976", "13540713 5 17606952898606445706", "13631057 29 18334011662453060112", "13673619 4 17988923371102598794", "13690498 29 18341612573514459182", "13782708 43 17917706873453599058", "14068700 675 18259704501815973876", "14347332 77 18410295787904973516", "14556957 393 18041012721224655612", "14767858 380 18040157323102013366", "15064981 194 18196665003782372916", "15198563 99 18409727322707389373", "15876981 60 18261681380578052101", "16087824 20 18192428577433916877", "16991971 28 18339084898892548863", "16992752 21 18410584985032377020", "1813 80 18341902934799461415", "19427546 20 18262518061814076044", "20771845 65 18200316653696058313", "21049683 271 18188772889009757013", "21120745 212 18336265639399075885", "21304303 172 18271810086790003089", "21424621 283 8358263639458308846", "21716022 299 18042701669748380869", "21796203 349 18047504315612139915", "24771750 20 17178003003662719933", "255183 451 18339075021063172047", "2747138 104 18334867121370700546", "283562 15 18260546671645493930", "3627633 1 18410293575781226541", "397638 26 10159700192230307542", "4258327 124 17460611216332364492", "4409770 3 18118958101878753789", "497634 4 17846221012460408760", "504843 32 17831013525287556901", "5219985 9 18408324406263145465", "5912855 24 18119245069421946698", "5969126 39 18408884014621286134", "6058803 2 17608360251888652978", "6673363 416 18338530703221693788", "6698420 124 17553770551836997256", "6700243 42 17842589299995480412", "6898599 12 18046908182546366484", "70251023 43 18410294735411282080", "7237137 82 18188770535757926124", "77188 2 18338515347875177669" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58432, 10, -2 }, { 1769, 10, -2 }, { 607, 10, -2 }, { 13, 10, -1 }, { 1742, 10, -2 }, { 1049, 10, -2 }, { -16, 10, -2 }, { -264, 10, -1 }, { -334, 10, -2 }, { -799, 10, -2 }, { -118, 10, -2 }, { -1, 10, -1 }, { -8, 10, -2 }, { 73, 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 { 1258572, 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 { 3205, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 129, 26, 30, 103, 122, 127, 97, 90, 52, 72, 108, 5, 124, 130, 55, 43, 36, 102, 81, 126, 105, 19, 61, 120, 101, 45, 112, 119, 65, 6, 89, 125, 57, 54, 84, 15, 37, 47, 114, 20, 39, 123, 16, 87, 34, 62, 86, 117, 82, 42, 38, 99, 121, 95, 17, 115, 73, 88, 51, 75, 83, 56, 96, 31, 113, 13, 106, 67, 32, 110, 14, 50, 33, 10, 80, 131, 69, 79, 66, 27, 22, 64, 68, 9, 132, 28, 92, 77, 21, 71, 44, 100, 128, 91, 76, 109, 59, 12, 23, 35, 107, 53, 104, 46, 63, 25, 118, 93, 74, 41, 111, 85, 40, 29, 3, 18, 60, 24, 78, 7, 94, 98, 49, 11, 8, 58, 70, 116, 2, 133, 48, 4 } } } } }, 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 { "44", "1 -0.19", "10 0.27", "11 0.47", "12 0.41", "13 -0.14", "14 0.57", "15 0.17", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.12", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "30 0.19", "4 -0.81", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.62", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 82, 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 { "9", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "1 6 acceptor", "6 13 16 17 19 20 22 rings", "6 21 26 27 28 29 30 rings", "6 3 4 7 8 9 10 rings", "6 6 15 18 23 24 25 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }