441581
  -OEChem-04252402263D

 35 36  0     1  0  0  0  0  0999 V2000
    0.9452    0.7085   -0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -1.1108    0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394   -1.7601   -0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948    1.0090   -0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -2.7950    0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    3.4249    0.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    0.0248    0.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6071    1.1550   -0.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584   -0.9927    0.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3231    0.4616   -0.4282 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8393   -1.5489   -0.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2220    1.2939    0.2331 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8154   -0.5945    0.5362 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1923    2.7209   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   -0.2751    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -0.8695    0.4838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1071   -0.9902   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1527   -0.2596   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528    0.3979   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283   -1.0924    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    0.4980   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965   -1.7529   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    1.3447    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -0.5442    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    2.7392   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322    3.2460   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794   -0.1939    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    0.7408    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279   -1.3739   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    0.9876    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   -2.6352    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -1.8414    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187    2.9469    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264   -1.6026   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5714   -0.1556   -2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441581

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
15 0.28
16 0.42
17 -0.29
18 -0.14
19 0.71
2 -0.56
29 0.4
3 -0.68
30 0.4
31 0.4
33 0.4
34 0.15
35 0.15
4 -0.68
5 -0.68
6 -0.68
7 -0.43
8 -0.57
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 acceptor
5 7 16 17 18 19 rings
6 1 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
0006BCED00000002

> <PUBCHEM_MMFF94_ENERGY>
40.1736

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.036

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18409730660017939482
116883 192 18198348355666798676
12236239 1 17989488507283868875
12730499 353 18186526492787306171
13134695 92 18410008823690831780
14251717 144 18411417328124624270
14252887 29 11314292946058283888
15210252 30 17894641357017303396
1601671 61 18334575780695958884
18186145 218 18040991852221279939
18335252 114 18268138766057250237
200 152 18059855069306851667
20606313 2 18410294731184587458
20645476 183 18131062779817598847
20645477 56 17967531290337125499
20645477 70 18341615892954947374
21120745 212 15947352095734571378
21478907 32 17905891379735760490
21639500 275 18338229495888104541
21709351 56 18339639061215600119
221357 26 18336259042814411445
22289505 5 18263075535515039125
2255824 54 18411698811538379658
22892500 29 18335979843695230614
231179 274 17967526891494035946
23402655 69 18342176669680712399
23559900 14 18412824694481650682
25 1 18261109703155931130
3060560 45 18342177769635887342
4072396 5 18335126588982407170
474 4 18337389447645724393
5281201 14 18409732893506363695
543358 83 18411139095494540971
633830 44 18261107495716846743
6443956 14 18410016511777354076
7471813 234 17917988365077065584
8272917 22 18341051809425520063
84936 182 17985544700144793577
9971528 1 18272366460657292384
9981440 41 17550092010778429536

> <PUBCHEM_SHAPE_MULTIPOLES>
344.06
10.08
2.61
0.92
9.04
1.44
0.11
1.18
1.85
-2.99
-0.14
0.62
-0.15
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
713.068

> <PUBCHEM_SHAPE_VOLUME>
194.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$