PC-Compounds ::= { { id { id cid 70177976 }, 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 }, element { o, o, o, n, n, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 14, 18, 19, 11, 13, 38, 10, 18, 39, 14, 15, 41, 19, 23, 53, 22, 54, 55, 25, 27, 12, 13, 32, 12, 14, 33, 34, 35, 36, 37, 16, 19, 40, 17, 42, 43, 20, 21, 44, 22, 45, 46, 47, 48, 49, 50, 51, 52, 24, 25, 26, 56, 57, 27, 28, 29, 30, 58, 31, 59, 31, 60, 61 }, order { double, double, double, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 5, top 12, bottom 13, below 32, parity any, type tetrahedral }, tetrahedral { center 11, above 4, top 12, bottom 14, below 33, parity any, type tetrahedral }, tetrahedral { center 15, above 6, top 16, bottom 19, below 40, 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, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -2036, 10, -3 }, { -78456, 10, -4 }, { 14819, 10, -4 }, { -38305, 10, -4 }, { -62481, 10, -4 }, { -7954, 10, -4 }, { 26701, 10, -4 }, { -97909, 10, -4 }, { 62428, 10, -4 }, { -51906, 10, -4 }, { -29392, 10, -4 }, { -38036, 10, -4 }, { -5177, 10, -3 }, { -18922, 10, -4 }, { 3416, 10, -4 }, { 5948, 10, -4 }, { -5848, 10, -4 }, { -75041, 10, -4 }, { 15546, 10, -4 }, { -9166, 10, -4 }, { -2945, 10, -4 }, { -84115, 10, -4 }, { 39688, 10, -4 }, { 42696, 10, -4 }, { 49827, 10, -4 }, { 55628, 10, -4 }, { 65319, 10, -4 }, { 58993, 10, -4 }, { 78165, 10, -4 }, { 71917, 10, -4 }, { 81514, 10, -4 }, { -52947, 10, -4 }, { -24862, 10, -4 }, { -38216, 10, -4 }, { -34652, 10, -4 }, { -5328, 10, -3 }, { -59422, 10, -4 }, { -35604, 10, -4 }, { -60801, 10, -4 }, { 1972, 10, -4 }, { -7722, 10, -4 }, { 14829, 10, -4 }, { 8317, 10, -4 }, { -14671, 10, -4 }, { -1302, 10, -3 }, { -16925, 10, -4 }, { -369, 10, -4 }, { -738, 10, -4 }, { -11565, 10, -4 }, { 5659, 10, -4 }, { -82672, 10, -4 }, { -8167, 10, -3 }, { 25583, 10, -4 }, { -100473, 10, -4 }, { -104096, 10, -4 }, { 35419, 10, -4 }, { 48173, 10, -4 }, { 51564, 10, -4 }, { 85865, 10, -4 }, { 74481, 10, -4 }, { 91624, 10, -4 } }, y { { 37, 10, -2 }, { -434, 10, -3 }, { -5119, 10, -4 }, { 7984, 10, -4 }, { -16556, 10, -4 }, { 7554, 10, -4 }, { 952, 10, -3 }, { -21929, 10, -4 }, { 4669, 10, -4 }, { -6872, 10, -4 }, { -2961, 10, -4 }, { -13185, 10, -4 }, { 2352, 10, -4 }, { 2974, 10, -4 }, { 13902, 10, -4 }, { 27955, 10, -4 }, { 37766, 10, -4 }, { -14529, 10, -4 }, { 4937, 10, -4 }, { 39505, 10, -4 }, { 51415, 10, -4 }, { -2654, 10, -3 }, { 3903, 10, -4 }, { -7492, 10, -4 }, { 9548, 10, -4 }, { -12879, 10, -4 }, { -6389, 10, -4 }, { -24405, 10, -4 }, { -11743, 10, -4 }, { -29544, 10, -4 }, { -23201, 10, -4 }, { -903, 10, -4 }, { -7637, 10, -4 }, { -22502, 10, -4 }, { -1582, 10, -3 }, { -317, 10, -3 }, { 10143, 10, -4 }, { 11907, 10, -4 }, { -25167, 10, -4 }, { 14288, 10, -4 }, { 6234, 10, -4 }, { 32414, 10, -4 }, { 27128, 10, -4 }, { 33656, 10, -4 }, { 30294, 10, -4 }, { 47126, 10, -4 }, { 42663, 10, -4 }, { 50367, 10, -4 }, { 58094, 10, -4 }, { 56221, 10, -4 }, { -33265, 10, -4 }, { -31931, 10, -4 }, { 17766, 10, -4 }, { -17538, 10, -4 }, { -29963, 10, -4 }, { -12601, 10, -4 }, { 18468, 10, -4 }, { -29455, 10, -4 }, { -6962, 10, -4 }, { -38452, 10, -4 }, { -27142, 10, -4 } }, z { { 13309, 10, -4 }, { 11175, 10, -4 }, { -9413, 10, -4 }, { -11562, 10, -4 }, { -472, 10, -4 }, { -6017, 10, -4 }, { 4563, 10, -4 }, { 2862, 10, -4 }, { 12795, 10, -4 }, { -38, 10, -4 }, { -7694, 10, -4 }, { -362, 10, -4 }, { -12091, 10, -4 }, { 1132, 10, -4 }, { 137, 10, -4 }, { -547, 10, -3 }, { -3893, 10, -4 }, { 5211, 10, -4 }, { -2405, 10, -4 }, { 10953, 10, -4 }, { -10151, 10, -4 }, { 3514, 10, -4 }, { 473, 10, -3 }, { -2594, 10, -4 }, { 12199, 10, -4 }, { -2256, 10, -4 }, { 5678, 10, -4 }, { -9556, 10, -4 }, { 6008, 10, -4 }, { -9041, 10, -4 }, { -125, 10, -3 }, { 9125, 10, -4 }, { -16518, 10, -4 }, { -6171, 10, -4 }, { 9712, 10, -4 }, { -2145, 10, -3 }, { -11423, 10, -4 }, { -20564, 10, -4 }, { -5595, 10, -4 }, { 10992, 10, -4 }, { -1609, 10, -3 }, { -823, 10, -4 }, { -1617, 10, -3 }, { -8951, 10, -4 }, { 15394, 10, -4 }, { 12291, 10, -4 }, { 16667, 10, -4 }, { -20824, 10, -4 }, { -915, 10, -3 }, { -5371, 10, -4 }, { 12027, 10, -4 }, { -5689, 10, -4 }, { 10415, 10, -4 }, { 11698, 10, -4 }, { 1822, 10, -4 }, { -8768, 10, -4 }, { 18167, 10, -4 }, { -15691, 10, -4 }, { 12036, 10, -4 }, { -14694, 10, -4 }, { -79, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042ED4B800000001" }, { 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 { 730661, 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 { 76154, 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 { "10209105 3 18336824178843233231", "10411042 1 18409167709806640173", "11007060 377 8430299247759128293", "11331351 85 18201998841730210373", "11823591 26 9799693679547325941", "12013929 2 18187079578197717735", "12166972 35 17894352193595172692", "12516196 113 18335978739862462848", "12539745 222 17845660244033999464", "12758862 56 18335134328423855963", "13248334 5 18049162469020073837", "13668630 136 18333729113212720994", "13673619 4 17822005441653953861", "13685833 64 18409165523651896915", "13782708 43 17968376874918996507", "14068700 675 18040999518806696564", "14150023 24 10807937046330845476", "14251757 52 9943808876434773310", "15131766 46 15909909709541851944", "15183329 4 14779265298097221486", "15392192 104 16056601010052522374", "15419008 91 18189312667805020980", "15510794 2 18409162212554060071", "1754911 235 11169908403672926435", "18335252 98 18411697704248875800", "19301679 30 18343025466977417420", "20105231 36 18272093765185475422", "2026 5 18408602530892266843", "20771845 65 18342740757917395521", "21130935 74 18199186377170191347", "21150785 3 13695587758758255163", "21267235 1 18408603664651693911", "21365058 113 17968376840427987685", "21424621 283 9007062383092637374", "22224240 67 10447930568392191617", "23576562 1 11819574665860299395", "255183 451 18261393390173006261", "3004659 81 17821727239294395492", "3383291 50 18333449867746576483", "3918712 181 9079119933891359311", "4403749 210 10159684816521752829", "5104073 3 17986660478026250138", "5758199 1 9727639401793499059", "5937810 71 10953721298255160887", "6327066 14 9079113358401449553", "636775 8 18410017594621264110" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59047, 10, -2 }, { 2689, 10, -2 }, { 445, 10, -2 }, { 111, 10, -2 }, { 1829, 10, -2 }, { 629, 10, -2 }, { -5, 10, -2 }, { -3561, 10, -2 }, { -432, 10, -2 }, { 121, 10, -2 }, { 86, 10, -2 }, { -17, 10, -2 }, { 29, 10, -2 }, { 225, 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 { 1240335, 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 { 3325, 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, 42, 57, 224, 221, 147, 115, 13, 67, 5, 201, 126, 276, 239, 14, 80, 174, 96, 143, 148, 75, 63, 135, 136, 77, 203, 249, 246, 234, 248, 8, 139, 153, 48, 31, 172, 156, 25, 204, 271, 244, 270, 150, 68, 9, 78, 262, 219, 105, 193, 145, 152, 245, 54, 272, 53, 70, 161, 264, 49, 187, 114, 69, 160, 103, 240, 176, 179, 216, 232, 226, 138, 10, 274, 165, 111, 220, 27, 3, 36, 38, 242, 45, 32, 66, 50, 73, 62, 30, 250, 112, 117, 169, 197, 157, 61, 243, 124, 233, 195, 74, 275, 257, 113, 87, 251, 254, 265, 268, 82, 191, 236, 166, 64, 52, 253, 177, 43, 7, 229, 231, 261, 194, 33, 235, 149, 227, 185, 19, 59, 164, 186, 178, 22, 247, 134, 263, 269, 158, 210, 151, 127, 206, 91, 56, 58, 26, 196, 180, 266, 46, 188, 108, 2, 212, 44, 90, 213, 215, 258, 37, 116, 51, 6, 223, 208, 155, 110, 222, 132, 154, 83, 198, 71, 190, 184, 119, 255, 209, 144, 141, 109, 102, 171, 128, 39, 89, 18, 88, 256, 40, 100, 192, 218, 162, 99, 101, 60, 118, 29, 34, 98, 137, 122, 123, 125, 259, 200, 214, 84, 241, 182, 55, 107, 252, 199, 16, 130, 170, 35, 4, 79, 47, 93, 238, 72, 20, 76, 11, 230, 86, 104, 41, 133, 15, 121, 95, 207, 28, 211, 189, 92, 106, 81, 175, 181, 21, 163, 146, 129, 23, 94, 85, 159, 237, 17, 267, 217, 142, 273, 120, 65, 167, 260, 97, 24, 173, 225, 202, 228, 140, 131, 168, 12, 205, 183 } } } } }, 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 { "37", "1 -0.57", "10 0.3", "11 0.33", "13 0.27", "14 0.57", "15 0.36", "18 0.57", "19 0.57", "2 -0.57", "22 0.33", "23 0.12", "24 -0.15", "25 0.16", "27 0.31", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "38 0.36", "39 0.37", "4 -0.9", "41 0.37", "5 -0.73", "53 0.37", "54 0.36", "55 0.36", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "7 -0.55", "8 -0.99", "9 -0.62" } }, { 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 cation", "1 8 donor", "1 9 acceptor", "3 17 20 21 hydrophobe", "5 4 10 11 12 13 rings", "6 26 27 28 29 30 31 rings", "6 9 23 24 25 26 27 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }