71195529
  -OEChem-04262403193D

 28 29  0     0  0  0  0  0  0999 V2000
   -4.6409   -0.6271   -0.0004 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325   -1.9841   -1.0840 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329   -1.9832    1.0848 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -0.5418    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389    3.5532   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627   -0.1209    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827    0.4118    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -0.3769    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -0.3789   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563   -1.1485   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210   -0.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085   -0.8906    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -0.8926   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    2.1812   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860    1.2298   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427   -1.6975   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828   -1.1553    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    2.7556   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -0.1821    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -0.1857   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   -1.0876    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008   -1.0911   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    3.2364   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228    1.5475   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135   -2.7916    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005   -1.3619   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014   -1.3605    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  2  0  0  0  0
  5 19  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71195529

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 -0.14
11 0.07
12 0.17
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.14
18 1.16
19 0.48
2 -0.34
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.34
4 -0.62
5 -0.56
7 0.31
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 acceptor
6 4 7 11 12 15 16 rings
6 6 8 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
043E5B8900000001

> <PUBCHEM_MMFF94_ENERGY>
44.8789

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18411418444610503345
11046707 91 18409167675536078682
11543360 7 15647059299742089307
11578080 2 17532067489178840884
12236239 1 17676776349171878278
12363563 72 18410858784670622031
12553582 1 18334851702000407155
12707595 3 18335140924950374483
13083527 12 18051669307969296688
13140716 1 18411706499930870441
13583140 156 17698126623490882466
14178342 30 17988095378543079403
14347424 109 18124333833512772635
14787075 74 18187365480525971032
14790565 3 17834967368748046336
16752209 62 18261098635463013691
16945 1 18266459806667729601
1813 80 18343033180722661958
18222031 100 18271515463963266262
19141452 34 17917991685688191527
200 152 17604152532405010426
20600515 1 18127700327009711004
20645477 70 18194675089498451127
20671657 53 18408323306540715901
20871999 31 18261950735204291677
21339142 51 18265046942546959965
21452121 199 18269826665769372817
21452121 71 18261116278808909432
21650355 55 18266455412905525936
22112679 90 18265070066893507052
221490 88 18262806301084196211
22213442 358 18412826876061214796
2297311 6 18269846324441107878
23184049 29 18410009953072473769
232386 152 18335141972800770207
23366157 5 18115029735104421780
23402539 116 18335419003098480046
23419403 2 18044346492167795012
23557571 272 18199469866328067676
23559900 14 18410284826610428712
25 1 11674874476940715094
2748010 2 18340751694053315728
335352 9 18410573938735402101
5104073 3 18270957935007536114
5902787 121 18409165506567044792
6442390 28 17120029655502976704
7364860 26 18269557319780448840
77492 1 17532381872283961184
7970288 3 18409730702984580123
81228 2 18126294042736250873
81539 233 17901944476077758164
8863177 126 17752502099159097411
9709674 26 18264203802307525315

> <PUBCHEM_SHAPE_MULTIPOLES>
359.23
8.03
2.83
1.01
2.48
2.61
0
-6.47
0
-1.12
0
0.57
-0.35
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.674

> <PUBCHEM_SHAPE_VOLUME>
197.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$