5210422
  -OEChem-10101916023D

 28 30  0     0  0  0  0  0  0999 V2000
    4.3152    0.3821    0.1535 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8016   -2.2723   -0.2223 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267   -2.6361   -0.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722   -2.0446    0.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3703   -0.0454   -0.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404    1.3248    0.2915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395    2.7758    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    3.7712   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    3.5702   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    0.4293    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302    0.8347    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -0.9476   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701   -0.4474    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    0.8580    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819   -1.4479   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -1.8579   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489   -0.0516    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -1.4054   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -0.7900   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    3.0328    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567    4.6874    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    3.4213   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089    3.1101   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    4.3535   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858    1.6046    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    1.8924    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899   -2.9183   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161   -2.3114    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 28  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5210422

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.19
10 0.1
11 -0.05
12 0.09
13 0.03
14 -0.15
15 0.47
16 -0.15
17 0.19
18 0.19
19 0.71
2 -0.19
20 0.1
21 0.1
22 0.1
23 0.1
24 0.1
25 0.15
26 0.15
27 0.15
28 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.37
7 0.07
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 13 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
3 4 5 19 anion
6 10 12 14 16 17 18 rings
6 6 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
004F813600000001

> <PUBCHEM_MMFF94_ENERGY>
52.558

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.017

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17907833156532047530
10411042 1 18410577266602138403
10967382 1 18339360889279716776
11680986 33 18051972820523339273
116883 192 18268432334611411070
12035759 4 18117868631525514892
12403259 226 18270957930417233858
12553582 1 18411145765599850534
13132413 78 18341050829945830941
13140716 1 18268435633330975865
13583140 156 14045166395224788687
138480 1 15023585165248868188
14178342 30 17830716683197046490
14648413 74 17975975680781405595
14790565 3 18338813306625263929
15196674 1 18412545392431343915
16945 1 18267585904142619651
17357779 13 18340470193480803629
18785283 64 17829339321370565585
20510252 161 18270396075527401512
20645477 70 17975401731955140399
20671657 1 18052544566896959985
20739085 24 18196683768145225499
21029758 11 18412538825742677549
21029758 27 18336553814540176801
21267235 1 18412272747881247394
21524375 3 17107355580500042016
221490 88 18047757280500980507
2334 1 18412546487805961177
23366157 5 17537990755701249720
23402539 116 18271796926049871871
23419403 2 14540495387158094799
23557571 272 18270968929812706836
23558518 356 18117567219341893778
23559900 14 18268986489120896802
2748010 2 18340761555440223429
3071541 12 17978512262580964329
3071541 158 18263641921611258005
3091708 16 9138333071769022728
34934 24 18339916112629456426
350125 39 18196095430724604104
352729 6 17907574723041483256
458136 41 17543652162969316337
54173680 148 18050286973082461850
7364860 26 18050569848028873249
81228 2 18267315235150885625
9709674 26 17983011142207919582

> <PUBCHEM_SHAPE_MULTIPOLES>
353.87
5.9
3.96
0.66
0.03
3.93
0
-3.84
0.06
0.41
0.48
0.05
0.11
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.443

> <PUBCHEM_SHAPE_VOLUME>
191.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$