PC-Compound ::= { id { id cid 4517482 }, 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 }, element { cl, cl, s, o, o, o, 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, c, 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, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 35 }, aid2 { 23, 34, 14, 12, 17, 29, 35, 10, 11, 14, 12, 14, 16, 17, 25, 45, 12, 13, 36, 15, 37, 38, 17, 39, 40, 18, 41, 42, 19, 20, 21, 22, 23, 43, 24, 44, 26, 46, 27, 47, 28, 28, 48, 30, 31, 29, 49, 29, 50, 51, 32, 52, 33, 53, 34, 54, 34, 55, 56, 57, 58 }, 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 12, bottom 13, below 36, 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 }, conformers { { x { { -60009, 10, -4 }, { -65168, 10, -4 }, { 5005, 10, -4 }, { -1646, 10, -3 }, { -1427, 10, -4 }, { 86033, 10, -4 }, { 10318, 10, -4 }, { -9344, 10, -4 }, { -20427, 10, -4 }, { 4275, 10, -4 }, { 23497, 10, -4 }, { -8578, 10, -4 }, { 1264, 10, -4 }, { 193, 10, -3 }, { 34803, 10, -4 }, { -20367, 10, -4 }, { -679, 10, -3 }, { 48463, 10, -4 }, { -33295, 10, -4 }, { -18199, 10, -4 }, { 5549, 10, -3 }, { 54064, 10, -4 }, { -44055, 10, -4 }, { -2896, 10, -3 }, { -31111, 10, -4 }, { 68116, 10, -4 }, { 6669, 10, -3 }, { -41888, 10, -4 }, { 73716, 10, -4 }, { -44292, 10, -4 }, { -28464, 10, -4 }, { -54824, 10, -4 }, { -38995, 10, -4 }, { -52175, 10, -4 }, { 91163, 10, -4 }, { 1057, 10, -3 }, { 23994, 10, -4 }, { 24799, 10, -4 }, { -4085, 10, -4 }, { 10496, 10, -4 }, { 33388, 10, -4 }, { 34384, 10, -4 }, { -34993, 10, -4 }, { -8212, 10, -4 }, { -23283, 10, -4 }, { 5122, 10, -3 }, { 48665, 10, -4 }, { -27277, 10, -4 }, { 73539, 10, -4 }, { 70441, 10, -4 }, { -50178, 10, -4 }, { -46491, 10, -4 }, { -18545, 10, -4 }, { -65044, 10, -4 }, { -36796, 10, -4 }, { 92618, 10, -4 }, { 8496, 10, -3 }, { 101038, 10, -4 } }, y { { -20367, 10, -4 }, { 37995, 10, -4 }, { -14698, 10, -4 }, { -12743, 10, -4 }, { 23603, 10, -4 }, { 11603, 10, -4 }, { -5341, 10, -4 }, { -16306, 10, -4 }, { 16901, 10, -4 }, { -3388, 10, -4 }, { 278, 10, -4 }, { -11278, 10, -4 }, { 1116, 10, -3 }, { -12487, 10, -4 }, { -9491, 10, -4 }, { -24268, 10, -4 }, { 18022, 10, -4 }, { -3868, 10, -4 }, { -19037, 10, -4 }, { -37279, 10, -4 }, { 3155, 10, -4 }, { -5691, 10, -4 }, { -26816, 10, -4 }, { -45057, 10, -4 }, { 21947, 10, -4 }, { 8352, 10, -4 }, { -495, 10, -4 }, { -39826, 10, -4 }, { 6527, 10, -4 }, { 1989, 10, -3 }, { 28967, 10, -4 }, { 24855, 10, -4 }, { 33933, 10, -4 }, { 31877, 10, -4 }, { 9371, 10, -4 }, { -8091, 10, -4 }, { 316, 10, -3 }, { 9535, 10, -4 }, { 11902, 10, -4 }, { 16909, 10, -4 }, { -18835, 10, -4 }, { -12414, 10, -4 }, { -8897, 10, -4 }, { -41564, 10, -4 }, { 1191, 10, -3 }, { 4658, 10, -4 }, { -11128, 10, -4 }, { -55199, 10, -4 }, { 13819, 10, -4 }, { -2272, 10, -4 }, { -46006, 10, -4 }, { 14418, 10, -4 }, { 30947, 10, -4 }, { 23165, 10, -4 }, { 39383, 10, -4 }, { -13, 10, -2 }, { 14209, 10, -4 }, { 14081, 10, -4 } }, z { { 4421, 10, -4 }, { 19749, 10, -4 }, { 20121, 10, -4 }, { -25831, 10, -4 }, { -802, 10, -4 }, { 6141, 10, -4 }, { -5047, 10, -4 }, { -3636, 10, -4 }, { -1288, 10, -3 }, { -18052, 10, -4 }, { -2289, 10, -4 }, { -16557, 10, -4 }, { -21243, 10, -4 }, { 377, 10, -3 }, { -5423, 10, -4 }, { 733, 10, -4 }, { -10317, 10, -4 }, { -2345, 10, -4 }, { 467, 10, -4 }, { 5272, 10, -4 }, { -12137, 10, -4 }, { 10299, 10, -4 }, { 474, 10, -3 }, { 9545, 10, -4 }, { -5092, 10, -4 }, { -9286, 10, -4 }, { 13151, 10, -4 }, { 9279, 10, -4 }, { 3359, 10, -4 }, { -9169, 10, -4 }, { 6667, 10, -4 }, { -149, 10, -3 }, { 14347, 10, -4 }, { 10268, 10, -4 }, { 19266, 10, -4 }, { -25673, 10, -4 }, { 8266, 10, -4 }, { -7978, 10, -4 }, { -30795, 10, -4 }, { -22589, 10, -4 }, { 163, 10, -4 }, { -15998, 10, -4 }, { -3037, 10, -4 }, { 5408, 10, -4 }, { -21275, 10, -4 }, { -22017, 10, -4 }, { 18008, 10, -4 }, { 13047, 10, -4 }, { -16951, 10, -4 }, { 23172, 10, -4 }, { 12633, 10, -4 }, { -18301, 10, -4 }, { 10475, 10, -4 }, { -4784, 10, -4 }, { 23493, 10, -4 }, { 21258, 10, -4 }, { 26887, 10, -4 }, { 19721, 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 "0044EE6A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1209178, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "11135609 187 18118962496105083653", "11578080 2 18059021570436385063", "12788726 201 18047216277508558823", "13540713 4 18059031492349084990", "13540713 5 17823716333033303684", "14040222 383 18411138018386697809", "14068700 675 18116432742253901431", "14150022 121 18411136982470884328", "14705955 166 18272373091601709211", "14856354 85 18264776630312044998", "15021287 119 16515686654001806846", "15064986 266 18341617014943302870", "15338160 23 18411698789915661736", "15968369 153 17988073517165467000", "16114785 44 18131063840342328615", "20642791 13 18408046220878722446", "21304303 172 18337956804721420655", "22224240 67 18267589009810754269", "23522609 53 17532395187057405612", "25147074 1 17749403610608143444", "255183 313 17968098577384570292", "4073 2 18413106144168462430", "4403749 210 18262521390988925009", "4616759 239 18336817693405174322", "469060 322 16805317799329981934", "5104073 3 18335689530630912210", "563151 248 17968944067688495370", "9896288 288 18409733979980940371" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69532, 10, -2 }, { 1984, 10, -2 }, { 522, 10, -2 }, { 19, 10, -1 }, { 4618, 10, -2 }, { 184, 10, -2 }, { 23, 10, -2 }, { -1199, 10, -2 }, { -1032, 10, -2 }, { -1441, 10, -2 }, { -249, 10, -2 }, { 35, 10, -2 }, { -51, 10, -2 }, { -75, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1469392, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3943, 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, 181, 76, 265, 302, 322, 229, 239, 253, 22, 245, 275, 114, 241, 135, 125, 276, 94, 213, 211, 303, 204, 5, 51, 42, 314, 72, 304, 99, 47, 230, 203, 214, 11, 74, 171, 146, 160, 126, 331, 274, 313, 145, 78, 247, 282, 24, 117, 149, 118, 222, 3, 284, 95, 38, 320, 212, 201, 216, 227, 288, 161, 53, 330, 98, 21, 32, 223, 116, 261, 96, 198, 269, 80, 193, 308, 97, 318, 184, 67, 169, 220, 226, 279, 290, 179, 64, 128, 129, 315, 8, 268, 272, 242, 321, 329, 124, 23, 207, 26, 170, 237, 244, 327, 60, 182, 281, 131, 102, 144, 69, 280, 101, 259, 190, 194, 13, 139, 328, 264, 298, 66, 40, 199, 324, 166, 35, 209, 233, 15, 130, 46, 192, 115, 119, 164, 296, 168, 205, 291, 100, 189, 122, 178, 221, 31, 148, 174, 107, 257, 155, 172, 208, 141, 228, 191, 151, 85, 305, 36, 177, 231, 110, 301, 91, 61, 262, 283, 70, 108, 104, 316, 71, 143, 16, 111, 173, 285, 14, 84, 234, 113, 215, 88, 312, 50, 20, 293, 49, 217, 225, 82, 252, 325, 319, 81, 52, 159, 251, 68, 195, 300, 235, 249, 278, 197, 236, 333, 150, 142, 175, 109, 54, 29, 248, 232, 34, 83, 152, 112, 246, 154, 270, 243, 147, 165, 92, 277, 188, 196, 310, 30, 65, 121, 254, 132, 28, 27, 271, 258, 317, 306, 87, 120, 133, 206, 55, 123, 260, 332, 307, 138, 256, 157, 295, 311, 240, 73, 162, 292, 56, 59, 186, 176, 238, 105, 79, 185, 86, 263, 156, 200, 17, 219, 136, 294, 25, 44, 18, 90, 19, 218, 39, 224, 2, 140, 103, 37, 167, 299, 180, 57, 210, 134, 77, 297, 93, 137, 9, 202, 43, 75, 158, 4, 255, 183, 41, 7, 267, 273, 153, 45, 62, 287, 266, 10, 33, 6, 63, 106, 309, 187, 286, 12, 58, 323, 289, 89, 250, 163, 326, 127, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "48", "1 -0.18", "10 0.36", "11 0.3", "12 0.57", "13 0.06", "14 0.5", "15 0.14", "16 0.12", "17 0.57", "18 -0.14", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.18", "24 -0.15", "25 0.12", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.38", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.18", "35 0.28", "4 -0.57", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.36", "7 -0.66", "8 -0.24", "9 -0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 96, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "5 7 8 10 12 14 rings", "6 16 19 20 23 24 28 rings", "6 18 21 22 26 27 29 rings", "6 25 30 31 32 33 34 rings" } } }, count { heavy-atom 35, 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 2 } }