66025963
  -OEChem-04262415353D

 24 25  0     0  0  0  0  0  0999 V2000
    1.6328    0.7721    1.0092 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059    1.9273    0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    1.3863   -1.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009   -0.9427   -0.6657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.3220    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354   -1.3841   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -0.9586    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361   -0.7174    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453    1.0707   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -0.5609    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289   -1.3613   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    0.1717   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    0.9188   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978   -2.3737   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210   -1.0959   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203   -0.3897    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902   -1.6584    1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -1.7613    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -0.1126    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423   -2.2706   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    2.8490    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686    1.9312   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388    0.9885    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224    0.4142   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 11  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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>
66025963

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
6
13
19
11
21
4
14
20
17
3
8
15
9
10
5
16
12
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
10 -0.14
11 0.08
12 0.2
13 0.18
14 0.1
15 0.1
16 0.1
17 0.1
2 -0.65
20 0.15
21 0.5
3 -0.57
4 -0.57
5 -0.09
6 -0.2
7 -0.2
8 0.28
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 9 anion
5 1 4 10 11 12 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>
1

> <PUBCHEM_CONFORMER_ID>
03EF79EB00000001

> <PUBCHEM_MMFF94_ENERGY>
18.7778

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18114183068596291988
12897270 3 18341604958041694299
12932764 1 17917987295735534794
13024252 1 16950000344433489283
13380535 21 18340775818952689091
13380536 127 17894900807073911929
13839132 238 18188768349376660772
14577589 140 12751250206841308051
14614273 12 17968083188732922543
15219456 202 18341897355383826894
15310529 11 18273494559107667414
15775835 57 17968091967403644680
16945 1 18270671082077778787
17844478 74 18339932600982447843
18186145 218 18335987459131247030
20201158 50 18413107290175585698
20525323 117 18335419071263893263
20653085 51 18266750086057930283
20871999 31 18266442382486693735
21501502 16 18337386041805425266
22802520 49 18191314779594121814
23402539 116 18115579482291068466
23557571 272 18336833111842062822
305870 269 17241598434311658674
369184 2 11674884385599071995
465052 167 14404053798797611223
6333449 129 18410570665373930925
8030462 33 17749104465666737818

> <PUBCHEM_SHAPE_MULTIPOLES>
254.66
5.67
1.64
1.06
3.43
0.39
0.01
0.48
-0.53
-0.75
-0.21
-0.15
0.08
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
519.475

> <PUBCHEM_SHAPE_VOLUME>
151.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$