132317218
  -OEChem-06192423283D

 24 24  0     0  0  0  0  0  0999 V2000
   -3.9130   -0.1786    0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    1.2588    0.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    0.0303   -0.3993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637    1.2966   -0.1984 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -0.6658   -0.1261 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -0.1542   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484   -0.8772   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -0.2555   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    1.1776   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902    0.0506    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3021   -0.4629    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755   -0.8551    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046   -0.3646    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -1.9344   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821    0.4862   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709   -1.2607   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382    2.0744    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -1.6748   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7412   -0.3862    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4588   -1.4790    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948    0.2610   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -1.9199   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598   -1.0324    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    0.6917    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317218

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
30
18
12
28
21
9
16
6
39
34
29
25
35
17
37
19
3
13
31
14
32
20
24
33
11
23
36
8
2
4
5
27
26
7
22
10
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 0.62
11 0.28
12 -0.14
13 -0.3
14 0.15
17 0.15
18 0.37
2 -0.57
22 0.15
23 0.15
24 0.15
3 0.31
4 -0.71
5 -0.49
6 0.06
7 -0.3
8 0.54
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 4 acceptor
1 5 donor
5 3 4 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_CONFORMER_ID>
07E3002200000001

> <PUBCHEM_MMFF94_ENERGY>
21.4818

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10087637113513373582
12032990 46 18334576836677372581
12251169 10 18131350812628640502
13690532 89 18040434378145341662
13760787 5 18411132575961136709
14123238 8 18272087197583574726
14251718 22 14851610989856322470
14252887 29 18272379641479835862
14943859 89 13542462059749117959
15048467 5 16487256568925910379
17834076 25 14056720136718931691
18522853 276 18201998820312857192
187816 3 11818995179870604263
200 152 14201115708533326446
20645477 56 12607402191595908843
20767249 213 14117796916831075843
21267235 1 18410860932723819830
23402539 116 18202272598401997605
23557571 272 16805599223062529791
26918003 58 18186802482831875019
42 15 18408605855085053782
42788 4 18410573980861791074

> <PUBCHEM_SHAPE_MULTIPOLES>
240.85
10.28
1.1
0.71
0.62
0.28
-0.01
-2.44
-2.39
-0.25
0.02
0.35
-0.05
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
483.747

> <PUBCHEM_SHAPE_VOLUME>
142.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
