46948099
  -OEChem-04192404253D

 37 39  0     0  0  0  0  0  0999 V2000
    2.9662   -1.3375    1.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839   -0.1442   -0.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    0.5514    0.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    2.5570    0.5052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -0.7732   -0.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -2.7305   -0.6600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701    1.3963    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100    0.9964    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    1.3008    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195    2.6225    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0117    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    1.5949   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    0.6282    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   -0.3747    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -1.3870   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.2237   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    1.2085   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -0.6771   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -3.4955   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -2.6883    1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448    0.5166   -1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    3.5526    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118   -0.4580    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    2.3625   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388    1.1738    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    1.7158   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490   -1.2367   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -3.2136   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771   -3.1122   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196   -4.5363   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386   -3.4907    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -2.9713    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162   -2.8261    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082   -3.3351    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9522    0.3099   -2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346    1.5898   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573    0.1010   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46948099

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 -0.11
14 0.08
15 0.49
16 0.08
17 -0.15
18 -0.14
19 0.37
2 -0.36
20 0.28
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
3 0.51
4 -0.57
5 -0.65
6 -0.82
7 -0.2
8 0.05
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 6 donor
3 3 4 9 cation
3 5 6 15 cation
5 3 4 7 9 10 rings
6 3 5 9 13 15 18 rings
6 8 11 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02CC5F0300000001

> <PUBCHEM_MMFF94_ENERGY>
73.0503

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.735

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17489299767959659853
10616163 171 18411702109915202375
10759866 29 18334014965082866182
114674 6 16606872761325157851
11578080 2 17971158569748342741
12236239 1 18187651288280839884
12553582 1 18340479092774333835
12788726 201 18343304730336121241
13257819 101 14201683121802060390
13911987 19 15647634323312439934
14081887 123 18199163235268858752
14289585 56 17385727950831126350
14576447 43 18261110794256783848
14787075 74 17979911937031508144
15375462 189 18335706091354730137
15415430 112 18411419548290264031
15537594 2 18335146409686967187
16752209 62 18340753872223850229
17804303 29 18202001049353462937
19422 9 18189616046887457592
200 152 18187088364091980080
20291156 8 18338232799060943975
20681677 155 18412831291123882969
21033648 29 15841261537462022040
21054139 6 18260830440746676366
21267235 1 18338528529181660167
21634736 98 18263362666926735596
2255824 54 18041285473450283156
23557571 272 17918002663339867104
23559900 14 18201718496213769648
23598291 2 18042684996800796792
238078 22 18341618173598009369
474 4 17604161427514792180
532947 4 16682588894425633197
602551 16 18202282507044555898
603831 33 18260265252624644544
90525 40 18338517435207340049
9709674 26 18130517361429588678

> <PUBCHEM_SHAPE_MULTIPOLES>
400.51
8.9
3.2
1.11
4.37
2.16
-0.07
1.07
1.69
-2.19
0.06
1.06
0.32
-2.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
871.882

> <PUBCHEM_SHAPE_VOLUME>
220

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$