45871427
  -OEChem-05042409423D

 29 31  0     0  0  0  0  0  0999 V2000
    4.9612   -2.1511    1.3470 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    1.7415   -1.3607 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246   -2.9029   -2.0268 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    0.5599    0.8950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859    4.6281    0.2078 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974    0.1512    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.6944   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    1.3917    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    2.0126    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680   -0.7414    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    0.3766   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -0.1136    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514    1.3488    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014   -1.0620    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779   -0.5092   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -0.8285   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500   -0.7862    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -2.2161   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888   -2.1737    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748   -2.8887    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481    3.4684    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696   -1.1715    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    0.8045   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797    1.9031    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378   -0.7590   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -0.3246   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763   -0.2424    2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187   -2.6976    2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -3.9690    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 21  3  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45871427

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
14
7
19
15
11
17
13
20
16
22
12
3
5
21
4
2
10
9
8
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 -0.15
12 0.03
13 -0.18
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 0.19
19 -0.15
2 -0.08
20 -0.15
21 0.49
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.19
4 -0.57
5 -0.56
6 0.23
7 0.04
8 0.33
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
5 2 4 6 7 8 rings
6 12 16 17 18 19 20 rings
6 6 7 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
02BBF14300000001

> <PUBCHEM_MMFF94_ENERGY>
51.899

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.443

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18337115562103501218
11578080 2 18115848841133993556
12403259 327 15410076074061092887
12500047 106 18053090727876059920
12523318 42 18269256986113538458
12553582 1 18339647865977937687
12633257 1 17203613721754720986
12714826 92 18201727227786784864
12788726 201 18336279958761700432
13004483 165 18411693301179624561
13140716 1 18410857685185251377
13583140 156 17773854447402764314
13911987 19 17101743020775949796
14787075 74 17975987784279600124
14844126 61 18339909429639349330
15042514 8 18337397050191558033
15375462 189 18193006030267010823
16752209 62 18266728104795331569
20291156 8 18335989777870293879
20554085 129 17263529159832282953
21452121 199 18265607869713086072
21634736 98 18261683674343398724
21731516 1 18267585899889902407
2255824 54 17476084995625198957
23419403 2 14147528879366811825
23559900 14 18411411787991540992
23598288 3 18334863779406115229
23728640 28 18266454313467387739
5364581 5 18198314378819019456
7970288 3 18263364844486757066
90316 7 18341901813570462097
90525 40 18119533137178704961
9953998 17 18194380231799402706

> <PUBCHEM_SHAPE_MULTIPOLES>
420.65
7.84
4.15
1.45
8.07
2.9
-0.36
-6.29
1.47
-4.01
0.17
0.16
-0.74
-1.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
904.661

> <PUBCHEM_SHAPE_VOLUME>
235

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$