PC-Compounds ::= { { id { id cid 83975 }, 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 }, element { o, o, o, o, n, 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, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22 }, aid2 { 12, 14, 12, 23, 24, 14, 23, 24, 7, 8, 9, 10, 8, 11, 25, 12, 26, 27, 28, 29, 30, 31, 32, 13, 33, 15, 16, 34, 35, 36, 37, 38, 39, 40, 41, 18, 19, 23, 20, 24, 21, 42, 43, 22, 44, 45, 22, 46, 47, 48, 49 }, order { single, single, double, double, 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, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 11, below 25, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 7, bottom 12, below 26, 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 }, conformers { { x { { -2154, 10, -4 }, { -18068, 10, -4 }, { 22972, 10, -4 }, { 26542, 10, -4 }, { 20978, 10, -4 }, { -29956, 10, -4 }, { -38795, 10, -4 }, { -24902, 10, -4 }, { -2497, 10, -3 }, { -32459, 10, -4 }, { -4994, 10, -3 }, { -14805, 10, -4 }, { -62465, 10, -4 }, { 8251, 10, -4 }, { -72903, 10, -4 }, { -67127, 10, -4 }, { 3943, 10, -3 }, { 40479, 10, -4 }, { 49527, 10, -4 }, { 51747, 10, -4 }, { 62723, 10, -4 }, { 60421, 10, -4 }, { 26865, 10, -4 }, { 2861, 10, -3 }, { -40731, 10, -4 }, { -23717, 10, -4 }, { -2425, 10, -3 }, { -3171, 10, -3 }, { -15038, 10, -4 }, { -23551, 10, -4 }, { -40701, 10, -4 }, { -34923, 10, -4 }, { -47797, 10, -4 }, { 6866, 10, -4 }, { 8147, 10, -4 }, { -76571, 10, -4 }, { -81369, 10, -4 }, { -69041, 10, -4 }, { -59272, 10, -4 }, { -7542, 10, -3 }, { -70601, 10, -4 }, { 51466, 10, -4 }, { 45584, 10, -4 }, { 48018, 10, -4 }, { 5789, 10, -3 }, { 68377, 10, -4 }, { 68893, 10, -4 }, { 55524, 10, -4 }, { 70044, 10, -4 } }, y { { 5427, 10, -4 }, { 12079, 10, -4 }, { -17415, 10, -4 }, { 25189, 10, -4 }, { 4965, 10, -4 }, { -9535, 10, -4 }, { 1145, 10, -4 }, { 4474, 10, -4 }, { -20047, 10, -4 }, { -14561, 10, -4 }, { 6424, 10, -4 }, { 7789, 10, -4 }, { 1537, 10, -4 }, { 8352, 10, -4 }, { 8225, 10, -4 }, { -10725, 10, -4 }, { -6458, 10, -4 }, { 5897, 10, -4 }, { -17188, 10, -4 }, { 10735, 10, -4 }, { -11495, 10, -4 }, { -985, 10, -4 }, { -7399, 10, -4 }, { 13569, 10, -4 }, { 847, 10, -4 }, { 10222, 10, -4 }, { -16584, 10, -4 }, { -28685, 10, -4 }, { -23513, 10, -4 }, { -19633, 10, -4 }, { -21778, 10, -4 }, { -6607, 10, -4 }, { 1547, 10, -3 }, { 2341, 10, -4 }, { 1905, 10, -3 }, { 1294, 10, -4 }, { 11389, 10, -4 }, { 1709, 10, -3 }, { -15309, 10, -4 }, { -82, 10, -2 }, { -18277, 10, -4 }, { -22286, 10, -4 }, { -2466, 10, -3 }, { 16323, 10, -4 }, { 17604, 10, -4 }, { -6896, 10, -4 }, { -1967, 10, -3 }, { -5793, 10, -4 }, { 2837, 10, -4 } }, z { { 4323, 10, -4 }, { 19731, 10, -4 }, { 14394, 10, -4 }, { -2907, 10, -4 }, { 763, 10, -3 }, { -2943, 10, -4 }, { 2801, 10, -4 }, { -1619, 10, -4 }, { 6396, 10, -4 }, { -16772, 10, -4 }, { -4924, 10, -4 }, { 8756, 10, -4 }, { -5714, 10, -4 }, { 13679, 10, -4 }, { -1422, 10, -3 }, { 1611, 10, -4 }, { 1089, 10, -4 }, { -3873, 10, -4 }, { -689, 10, -4 }, { -12234, 10, -4 }, { -6168, 10, -4 }, { -17127, 10, -4 }, { 8636, 10, -4 }, { 142, 10, -4 }, { 13484, 10, -4 }, { -10765, 10, -4 }, { 16764, 10, -4 }, { 6375, 10, -4 }, { 3341, 10, -4 }, { -20645, 10, -4 }, { -16817, 10, -4 }, { -23891, 10, -4 }, { -10601, 10, -4 }, { 2273, 10, -3 }, { 16023, 10, -4 }, { -2186, 10, -3 }, { -804, 10, -3 }, { -19358, 10, -4 }, { 7688, 10, -4 }, { 83, 10, -2 }, { -5515, 10, -4 }, { 8812, 10, -4 }, { -7676, 10, -4 }, { -20889, 10, -4 }, { -6294, 10, -4 }, { 2041, 10, -4 }, { -1007, 10, -3 }, { -25697, 10, -4 }, { -20718, 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 "0001480700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 280469, 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 { 35596, 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 { "10 15 9439396930618281894", "106641 1 13038895634670646198", "10693767 8 18337672989299133778", "11724838 91 8718535117326700089", "12236239 1 18343305855237783465", "12555020 224 17775277279868379975", "12730499 353 17095246903792956448", "12760667 363 17132117935741267025", "12788726 201 18200593597123556177", "13668630 136 17989207049286424799", "13685833 64 16343984701915425806", "13782708 43 14979956965050036701", "13862211 1 17132108057617244501", "13914758 101 13973692702755532763", "14251752 14 18412259515550628133", "14294032 229 17629496194291297201", "14933364 13 17894911820103470181", "15183329 4 18336546032402444765", "15188451 53 14189569741678809269", "15475509 35 15482112644946082486", "18335252 98 16950573190260567171", "19377110 9 7997971293129154245", "19489759 90 14620799302005097883", "2026 5 16772125640065402982", "21033648 29 15575286509781679948", "21150785 3 17022902380993004819", "21267235 1 18131356314967088947", "21792934 111 10663826278562066863", "221357 26 18187081733031831476", "2215653 11 18131627889986088583", "22393880 68 18186801430696957762", "23198884 109 17603587413661721297", "23559900 14 17917139619657714897", "2838139 119 14996567356542268606", "29717793 49 18131073723198849412", "3004659 81 18342452647057079736", "3383291 50 17489585680229061751", "3472631 163 14129352809666412758", "4058900 60 18114744803369731883", "4098825 35 16878496822134649507", "44062 13 17774714376959541839", "46194498 28 18113618993261407940", "465052 167 17489308619955783477", "542803 24 16443062802811811689", "559249 180 17988365862745978425", "59682541 52 18187922846188412366" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46545, 10, -2 }, { 1833, 10, -2 }, { 181, 10, -2 }, { 145, 10, -2 }, { 965, 10, -2 }, { 14, 10, -2 }, { -5, 10, -2 }, { 2, 10, 0 }, { -887, 10, -2 }, { -88, 10, -2 }, { 1, 10, -1 }, { -9, 10, -2 }, { -5, 10, -2 }, { -25, 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 { 98224, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2653, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 80, 75, 61, 58, 116, 186, 244, 161, 268, 28, 70, 94, 92, 78, 142, 117, 59, 118, 196, 83, 207, 39, 239, 101, 227, 53, 111, 148, 228, 245, 47, 57, 63, 17, 66, 221, 38, 36, 190, 33, 32, 110, 156, 12, 243, 68, 194, 210, 120, 77, 231, 265, 90, 202, 205, 152, 233, 258, 145, 71, 8, 197, 146, 229, 154, 51, 220, 241, 65, 183, 212, 226, 129, 159, 93, 242, 73, 104, 157, 40, 41, 85, 115, 54, 3, 181, 150, 121, 174, 137, 211, 124, 84, 203, 166, 76, 64, 267, 46, 219, 126, 222, 160, 105, 67, 91, 97, 123, 140, 248, 96, 60, 172, 165, 24, 18, 5, 158, 143, 22, 200, 99, 42, 236, 10, 259, 132, 198, 7, 180, 204, 252, 179, 237, 216, 81, 218, 52, 112, 44, 192, 30, 135, 62, 262, 74, 43, 223, 153, 9, 178, 187, 119, 128, 270, 72, 170, 169, 106, 264, 255, 108, 114, 261, 191, 260, 34, 98, 35, 199, 201, 193, 230, 2, 225, 175, 50, 246, 69, 56, 95, 185, 155, 82, 23, 15, 168, 103, 4, 217, 232, 31, 162, 16, 45, 130, 102, 257, 79, 224, 256, 215, 253, 238, 138, 235, 136, 206, 141, 122, 86, 164, 251, 144, 21, 26, 139, 173, 49, 213, 240, 134, 27, 13, 55, 250, 209, 167, 6, 176, 269, 127, 195, 100, 20, 189, 182, 11, 88, 254, 149, 188, 109, 184, 263, 266, 125, 177, 25, 208, 171, 37, 247, 48, 214, 19, 113, 14, 87, 163, 107, 29, 133, 147, 234, 131, 89, 249, 151 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.43", "10 0.09", "11 -0.19", "12 0.72", "13 -0.28", "14 0.58", "15 0.14", "16 0.14", "17 -0.12", "18 -0.12", "19 0.14", "2 -0.57", "20 0.14", "23 0.62", "24 0.62", "25 0.1", "26 0.1", "3 -0.57", "33 0.15", "4 -0.57", "5 -0.42", "6 -0.19", "7 -0.06", "8 -0.1", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 13 15 16 hydrophobe", "3 6 9 10 hydrophobe", "5 5 17 18 23 24 rings", "6 17 18 19 20 21 22 rings" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }