243274
  -OEChem-10091910243D

 36 37  0     0  0  0  0  0  0999 V2000
   -2.3453   -1.4712    0.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900   -1.1518   -1.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -3.4858   -0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068   -0.0589   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    1.1970   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717    0.0013    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148   -1.2317   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    1.9105   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -0.1250    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    1.6043    1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162    0.1814   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    3.0879   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168   -0.0683    1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809    2.7817    1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    0.2381   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670    3.5234   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918    0.1132    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844   -1.2741   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715   -1.5377    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -2.4760   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528   -1.7584    1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    1.5802   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.2684    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972    1.0336    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.2787   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    3.6652   -2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063   -0.1660    2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186    3.1204    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733    0.3790   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491    4.4399   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628    0.1571    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518   -0.5979   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -2.3674   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4443   -1.8136    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670   -2.6854    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636   -0.9452    2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3 20  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
243274

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.71
19 0.28
2 -0.57
20 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 -0.56
30 0.15
31 0.15
4 -0.06
5 0.03
6 0.03
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_CONFORMER_ID>
0003B64A00000001

> <PUBCHEM_MMFF94_ENERGY>
66.343

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18199479926144497083
10165383 225 17838084536178991156
104564 63 18411416198474171045
11582403 64 15868264327665105077
11680986 33 17981322287868286070
12553582 1 18337950224393523926
12633257 1 17844509210469267970
12788726 201 18334585667446793776
13140716 1 18050842518834414722
13764800 53 18130217156158924816
13965767 371 17341858514919810827
14022347 108 18193296275799470886
14178342 30 18338514111055705320
14614273 12 18338227159484119412
14955137 171 18123771990917068883
16752209 62 18267000852472213558
16945 1 18343576360830914911
17357779 13 18129359631747182925
1813 80 18267872850744076903
18981168 100 17915733176713252370
200 152 17022897982418739490
20510252 161 18271516576829229368
20600515 1 17984428700453390184
20739085 24 18193576664249598113
21041028 32 18264777726013326437
21330990 113 18272095989128409609
22182313 1 18129383705181379814
229495 10 13901087490979733008
23419403 2 16122411252114842187
23558518 356 17976807697688292831
283562 15 18340475733930391398
312423 11 18113340795766476668
3250762 1 18051702044294663239
350125 39 18197223555261300518
4340502 62 17981603771973410793
469060 322 18336560377361059929
495365 180 17255112346866471445
6992083 37 17701535340911171503
81228 2 18412541024433643192
9981440 41 17481938486203909642

> <PUBCHEM_SHAPE_MULTIPOLES>
415.45
6.65
3.76
1.54
3.38
1.37
0.21
-2.25
2.55
-3.79
-0.53
-0.25
0.06
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.56

> <PUBCHEM_SHAPE_VOLUME>
228.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$