1720
  -OEChem-04252423443D

 24 26  0     0  0  0  0  0  0999 V2000
    1.9618   -2.8562   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    1.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -0.6339   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -0.1735   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    0.1100    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    0.4898    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -1.2579    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    1.1135    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -0.5021    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -2.2354    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    1.8524    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -1.6705   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158    0.7327   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351    2.4674   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128   -1.8538    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    2.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309   -3.2942    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269    2.2037    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    3.2483   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814   -2.6230    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -0.9065   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0840    3.8831   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    0.7796    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168   -0.9204    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1720

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.15
11 -0.15
12 0.54
13 0.54
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.37
22 0.15
23 0.4
24 0.4
3 -0.49
4 -0.9
7 0.09
8 0.09
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000006B800000001

> <PUBCHEM_MMFF94_ENERGY>
61.0604

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410855494635593223
11132069 177 18339637974842237496
11471102 20 18410288151310507879
12382932 28 18339079409818115515
12423570 1 16525563296286704518
13140716 1 18050850214930330761
14614273 12 18260819410553417700
14790565 3 18121521277709484533
16945 1 18410574032533319397
193761 8 18266459793592540388
19591789 44 17760658357389874862
20588541 1 18336547226155160333
20739085 24 18121249522586078369
21501502 16 18267306426077853240
2334 1 18338797806113854401
23402539 116 18126840723880828836
23419403 2 16101265220913985680
23463225 33 18335414716446610592
23559900 14 17190378604846611126
2748010 2 18266176132524981445
2897 32 18409168848019835652
34934 24 18339916116887214653
528886 8 18267580389140796193
53812653 166 18269835483220953169
54173680 148 17689718558429174923
589210 1 18267303127695905228
7364860 26 18342176635732787902

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
4.11
3.31
0.59
0.46
0.2
0
-0.35
0
-0.46
0
0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.153

> <PUBCHEM_SHAPE_VOLUME>
159.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$