PC-Compounds ::= { { id { id cid 22394472 }, 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 }, element { cl, s, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 30, 31, 31, 32, 32 }, aid2 { 33, 30, 33, 15, 8, 29, 12, 13, 15, 9, 14, 43, 16, 19, 22, 25, 10, 11, 34, 12, 35, 36, 13, 37, 38, 39, 40, 41, 42, 17, 18, 44, 16, 20, 45, 46, 47, 48, 49, 50, 21, 23, 21, 51, 24, 25, 52, 53, 26, 54, 27, 55, 28, 27, 56, 57, 29, 58, 30, 31, 32, 59, 33, 60 }, order { single, single, single, double, 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, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single } }, 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 }, conformers { { x { { 85972, 10, -4 }, { 56635, 10, -4 }, { -7444, 10, -4 }, { 26797, 10, -4 }, { -2758, 10, -3 }, { -53957, 10, -4 }, { -2075, 10, -4 }, { 13452, 10, -4 }, { -49267, 10, -4 }, { -39603, 10, -4 }, { -42438, 10, -4 }, { -33737, 10, -4 }, { -36611, 10, -4 }, { -63217, 10, -4 }, { -14291, 10, -4 }, { -8692, 10, -4 }, { -67607, 10, -4 }, { -75231, 10, -4 }, { 193, 10, -3 }, { -9024, 10, -4 }, { -2332, 10, -4 }, { 37, 10, -3 }, { 8927, 10, -4 }, { 514, 10, -4 }, { 13348, 10, -4 }, { 11641, 10, -4 }, { 7509, 10, -4 }, { 25867, 10, -4 }, { 3409, 10, -3 }, { 48104, 10, -4 }, { 56437, 10, -4 }, { 69996, 10, -4 }, { 71516, 10, -4 }, { -57579, 10, -4 }, { -31378, 10, -4 }, { -44741, 10, -4 }, { -49362, 10, -4 }, { -34394, 10, -4 }, { -41594, 10, -4 }, { -26466, 10, -4 }, { -31541, 10, -4 }, { -44589, 10, -4 }, { -46022, 10, -4 }, { -58483, 10, -4 }, { -72795, 10, -4 }, { -74438, 10, -4 }, { -59012, 10, -4 }, { -72853, 10, -4 }, { -79503, 10, -4 }, { -83169, 10, -4 }, { -13583, 10, -4 }, { -8002, 10, -4 }, { 292, 10, -4 }, { 12175, 10, -4 }, { -2648, 10, -4 }, { 17053, 10, -4 }, { 9733, 10, -4 }, { 28524, 10, -4 }, { 53161, 10, -4 }, { 78179, 10, -4 } }, y { { 27675, 10, -4 }, { 23814, 10, -4 }, { 4433, 10, -4 }, { 18043, 10, -4 }, { 1595, 10, -4 }, { 24516, 10, -4 }, { -1299, 10, -3 }, { 14309, 10, -4 }, { 15417, 10, -4 }, { 2273, 10, -3 }, { 322, 10, -3 }, { 13161, 10, -4 }, { -5923, 10, -4 }, { 17765, 10, -4 }, { -1901, 10, -4 }, { -13496, 10, -4 }, { 27412, 10, -4 }, { 1249, 10, -3 }, { -25623, 10, -4 }, { -26595, 10, -4 }, { -344, 10, -2 }, { -928, 10, -4 }, { -29909, 10, -4 }, { -48132, 10, -4 }, { 5372, 10, -4 }, { -43572, 10, -4 }, { -52563, 10, -4 }, { 2925, 10, -4 }, { 11197, 10, -4 }, { 1287, 10, -3 }, { 6473, 10, -4 }, { 10608, 10, -4 }, { 20009, 10, -4 }, { 1211, 10, -3 }, { 27147, 10, -4 }, { 30967, 10, -4 }, { -2974, 10, -4 }, { 6433, 10, -4 }, { 9388, 10, -4 }, { 18485, 10, -4 }, { -14336, 10, -4 }, { -10077, 10, -4 }, { 28099, 10, -4 }, { 9511, 10, -4 }, { 36123, 10, -4 }, { 22491, 10, -4 }, { 31028, 10, -4 }, { 365, 10, -3 }, { 20152, 10, -4 }, { 9411, 10, -4 }, { -30226, 10, -4 }, { 597, 10, -3 }, { -3447, 10, -4 }, { -23035, 10, -4 }, { -55248, 10, -4 }, { -47234, 10, -4 }, { -63143, 10, -4 }, { -3802, 10, -4 }, { -852, 10, -4 }, { 6837, 10, -4 } }, z { { -3771, 10, -4 }, { -6251, 10, -4 }, { -26525, 10, -4 }, { -6764, 10, -4 }, { -15451, 10, -4 }, { 8222, 10, -4 }, { 334, 10, -4 }, { -573, 10, -3 }, { -22, 10, -2 }, { -11619, 10, -4 }, { 4141, 10, -4 }, { -21994, 10, -4 }, { -6618, 10, -4 }, { 17189, 10, -4 }, { -18472, 10, -4 }, { -11624, 10, -4 }, { 28158, 10, -4 }, { 9395, 10, -4 }, { 4062, 10, -4 }, { -15769, 10, -4 }, { -5929, 10, -4 }, { 7973, 10, -4 }, { 15398, 10, -4 }, { -4561, 10, -4 }, { 4044, 10, -4 }, { 16538, 10, -4 }, { 6725, 10, -4 }, { 9598, 10, -4 }, { 2415, 10, -4 }, { 3787, 10, -4 }, { 12703, 10, -4 }, { 11275, 10, -4 }, { 132, 10, -3 }, { -8535, 10, -4 }, { -583, 10, -3 }, { -1672, 10, -3 }, { 9915, 10, -4 }, { 10887, 10, -4 }, { -28646, 10, -4 }, { -28202, 10, -4 }, { -1852, 10, -4 }, { -12892, 10, -4 }, { 13532, 10, -4 }, { 22593, 10, -4 }, { 23995, 10, -4 }, { 35168, 10, -4 }, { 33915, 10, -4 }, { 34, 10, -2 }, { 2822, 10, -4 }, { 16304, 10, -4 }, { -24883, 10, -4 }, { 6423, 10, -4 }, { 18633, 10, -4 }, { 2313, 10, -3 }, { -12134, 10, -4 }, { 25225, 10, -4 }, { 7833, 10, -4 }, { 1762, 10, -3 }, { 19976, 10, -4 }, { 17279, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0155B66800000001" }, { 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 { 476189, 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 { 55914, 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 { "10165383 225 18411416237403339269", "10190206 1 18268978951253151215", "10369192 42 18334296470029460949", "10674148 151 17918273143796054960", "10906281 52 18342460378863609772", "10985338 8 16557071026526885345", "11007060 377 18198897209231560632", "11445158 3 17313386767985800413", "11823591 26 18342168964857744485", "1200032 147 17274835597436244745", "12047536 79 17979085890873500353", "12788726 201 17686350067292655543", "12988421 55 18410005533440233525", "13540713 4 17534334549527799541", "13540713 5 17986371332022210127", "13782708 43 12180384814105647376", "14040221 275 17968114035114554322", "14363568 33 18048588223370703254", "14444916 359 18335140865554165982", "14675019 173 16979008501969179567", "14790565 3 18335406955646512972", "14856354 85 16370724876780830336", "15448158 71 18341897329994805925", "15927050 60 18411411835004728654", "16126227 98 18337109076855910504", "17913733 40 18409167671552146849", "20505436 4 17989204820514961367", "21120745 212 17324658059234465126", "21136928 129 18268444584629312328", "21424621 283 18131071536759997624", "21756936 100 18060132176454790285", "255183 313 18260260889048856108", "3411729 13 18341334379755722691", "3610482 184 17532374356734739804", "38570 142 17846780685317080257", "4015057 19 16701171062010628984", "4516262 110 18341889654919422245", "469060 322 7853584538186467720", "50009960 94 16010745921441556065", "508180 173 16702300200206625360", "5385378 56 18339365154224407651", "563151 74 18339654334931539011", "57527295 17 17632566184862367950", "57527306 92 16629701646780582947", "59755656 520 18341326773168077556", "613672 6 9439126532157174725", "6669772 16 18412544289136673206", "6698420 124 18341897424494045104", "6703917 75 18338241586226349966", "7226269 152 18131064965787276976", "9896288 288 18341335608380678635" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65318, 10, -2 }, { 1825, 10, -2 }, { 57, 10, -1 }, { 204, 10, -2 }, { 1268, 10, -2 }, { 1019, 10, -2 }, { 11, 10, -2 }, { -2973, 10, -2 }, { -779, 10, -2 }, { 52, 10, -2 }, { -152, 10, -2 }, { -291, 10, -2 }, { -48, 10, -2 }, { -298, 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 { 1397881, 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 { 3668, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 73, 298, 8, 18, 246, 239, 368, 255, 327, 128, 345, 252, 241, 217, 347, 156, 60, 59, 139, 119, 141, 87, 329, 151, 126, 183, 318, 163, 167, 236, 377, 309, 97, 351, 196, 202, 357, 161, 296, 186, 265, 77, 184, 300, 352, 316, 242, 145, 54, 44, 372, 215, 69, 226, 332, 99, 37, 103, 105, 381, 324, 112, 10, 108, 266, 315, 36, 245, 325, 49, 342, 254, 306, 275, 211, 201, 6, 86, 115, 317, 264, 181, 177, 337, 220, 16, 256, 169, 336, 282, 57, 81, 104, 209, 39, 358, 137, 277, 370, 223, 304, 294, 206, 89, 378, 221, 287, 367, 279, 240, 299, 303, 334, 61, 175, 133, 45, 159, 308, 360, 310, 356, 314, 153, 379, 166, 113, 207, 219, 93, 53, 340, 224, 218, 228, 150, 262, 129, 35, 350, 250, 323, 203, 125, 319, 19, 344, 365, 76, 75, 4, 71, 326, 70, 98, 284, 237, 375, 31, 251, 85, 52, 117, 376, 200, 267, 140, 216, 34, 362, 292, 311, 243, 259, 30, 359, 247, 189, 227, 100, 258, 101, 23, 283, 280, 82, 154, 383, 268, 28, 373, 41, 312, 274, 180, 64, 335, 293, 176, 109, 149, 66, 62, 364, 95, 192, 198, 354, 182, 114, 29, 261, 138, 222, 157, 366, 338, 263, 84, 17, 285, 225, 58, 353, 331, 90, 371, 51, 230, 185, 320, 135, 158, 5, 50, 297, 204, 278, 146, 302, 257, 269, 349, 123, 111, 88, 148, 249, 187, 208, 199, 162, 289, 173, 170, 382, 272, 106, 80, 172, 188, 25, 130, 43, 333, 160, 295, 361, 328, 165, 194, 235, 276, 348, 339, 253, 94, 116, 248, 48, 47, 322, 155, 233, 301, 15, 91, 190, 271, 168, 195, 55, 132, 20, 102, 341, 3, 67, 121, 213, 307, 134, 21, 212, 380, 197, 164, 374, 12, 110, 83, 343, 232, 131, 313, 152, 369, 291, 118, 40, 363, 355, 330, 229, 346, 143, 68, 290, 32, 74, 286, 96, 260, 124, 288, 174, 122, 127, 56, 107, 321, 144, 79, 26, 142, 205, 11, 27, 22, 270, 193, 214, 191, 178, 231, 65, 210, 42, 92, 179, 281, 2, 147, 244, 46, 9, 38, 14, 305, 33, 234, 238, 24, 171, 120, 78, 136, 273, 72, 13, 63, 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 { "37", "1 -0.12", "12 0.3", "13 0.3", "14 0.27", "15 0.71", "16 -0.24", "19 -0.15", "2 -0.08", "20 -0.15", "22 0.44", "23 -0.15", "24 -0.15", "25 0.11", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.57", "30 0.04", "31 -0.15", "32 -0.15", "33 0.16", "4 -0.02", "43 0.36", "5 -0.66", "51 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.9", "60 0.15", "7 0.05", "8 -0.41", "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 { "11", "1 3 acceptor", "1 6 cation", "1 6 donor", "1 7 cation", "1 8 acceptor", "3 14 17 18 hydrophobe", "5 2 30 31 32 33 rings", "5 4 8 25 28 29 rings", "5 7 16 19 20 21 rings", "6 19 21 23 24 26 27 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }