5363118
 OpenBabel05082101313D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -4.2077   -0.9580   -0.4136 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122    0.5954   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -0.6396   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    1.7164   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -0.3078    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    1.2821    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533   -1.5401    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    0.8795    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828   -0.3469    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627   -0.6809    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    0.3203   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658    0.9636   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -1.0980    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -1.3948   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679    2.0757    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799    2.5789   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    0.1171   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    0.4284    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657    2.1337    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307    0.4924    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -1.9653    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200   -2.3110   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220   -1.2813    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    1.6478   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -1.1201    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363118

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
27
18
53
4
16
31
19
6
32
51
26
7
34
30
29
3
10
24
11
23
21
33
15
47
50
38
40
48
36
49
42
8
12
25
39
5
35
20
2
46
9
22
28
44
41
13
52
17
45
37
43

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
10 0.49
24 0.15
25 0.15
6 0.14
8 -0.29
9 -0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
3 2 3 5 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0051D5AE0000001B

>  <PUBCHEM_MMFF94_ENERGY>
2.0193

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.315

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 8430320138479692007
10857977 72 17418097581141307552
13549 16 16443060565123352999
177051 138 18341614776706237054
17834072 14 18271515429751194821
20201158 50 18410017649643221267
20211469 26 18337107865627322418
20645477 70 18341615979428955535
20653085 51 8934416554728893790
20671657 53 18187366514921869676
20711983 171 8790591607557779656
20711985 327 17918280860944859569
20742870 56 18334574659529821661
20828058 19 18334295327631112906
21501925 9 18201718470132157825
23235685 24 7997973444638698311
3086196 2 18199463277552843344
42627469 27 11383823828152883654
81539 233 17973162013578861172
9882013 296 16845567630220291410

>  <PUBCHEM_SHAPE_MULTIPOLES>
200.81
6.51
1.62
0.99
2.18
0.3
0.09
-4.66
-0.14
-0.5
-0.15
-0.24
0.12
-0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
366.683

>  <PUBCHEM_SHAPE_VOLUME>
125.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
