69594
  -OEChem-05072408423D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.7422   -2.1712    0.0277 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310    1.0459   -0.1070 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    0.4378   -0.1011 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178    2.2941   -0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667    0.3090   -0.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819   -0.5471   -0.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    1.7516   -0.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764    1.3109    1.5618 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.6409    1.5684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -0.0290   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -0.2753   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    0.5411   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898   -1.4155   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -1.6616   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -2.2317    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    1.6208   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -2.3160    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518   -3.3138    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446    2.2388    1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018    0.8811    1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    0.0284    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    1.5984    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69594

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 -0.01
11 -0.01
12 -0.15
13 0.18
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.42
2 1.45
20 0.42
21 0.42
22 0.42
3 1.45
4 -0.65
5 -0.65
6 -0.65
7 -0.65
8 -0.98
9 -0.98

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00010FDA00000002

> <PUBCHEM_MMFF94_ENERGY>
4.7665

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.558

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412824720187838876
11132069 177 18411414042226476225
12491281 212 18340778056504166859
12932764 1 17240474823727678246
13380535 21 18340217292657723247
13380535 76 18410007710999299095
13764800 53 18342462555784041235
14325111 11 18409731798210575350
14614273 12 18335695036124611095
14897335 6 18410285887435689255
15309172 13 18335712602382615457
15775835 57 18269277872286426941
16945 1 18334858268730842519
18186145 218 18272375213568695420
20112054 60 18271519896390374370
20510252 161 18268994365441974002
21028194 46 18343017770459105516
21501502 16 18410572855602010699
21524375 3 18413106134697728574
2334 1 18265617761027640748
23402539 116 18197487631082960775
23557571 272 18200042874836797599
23559900 14 18342737425686476318
2748010 2 18411707564481450927
6333449 129 18412827997031783319
7364860 26 18127125265047860046
81228 2 18123187063283489771

> <PUBCHEM_SHAPE_MULTIPOLES>
284.82
5.9
2.36
0.96
2.53
0.42
-0.35
-1.49
-0.03
-1.39
0.14
0.12
-0.37
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
561.36

> <PUBCHEM_SHAPE_VOLUME>
171.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$