123912
  -OEChem-06042102383D

 29 29  0     1  0  0  0  0  0999 V2000
    2.7795   -0.1224   -0.0934 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732    0.8341    0.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -2.1761   -0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -0.5489   -0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035    0.2809    0.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -2.8109    0.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    3.4608    0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    1.4691    0.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -0.2110   -1.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   -0.9193    0.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -1.2389   -0.6289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2110    0.1866   -0.5346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7604   -1.5378    0.5705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0650    1.1875   -0.3375 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3206   -0.4637    0.7154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5677    2.6103   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -1.3641   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    0.4251   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -1.5856    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    1.1861   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.6418    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885    2.6927    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    2.9661   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -3.0659   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782    0.2603    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224   -2.9578    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    3.1256    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    1.9510    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067   -0.0849   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123912

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.51
10 -0.7
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
16 0.28
2 -0.56
24 0.4
25 0.4
26 0.4
27 0.4
28 0.5
29 0.5
3 -0.68
4 -0.55
5 -0.68
6 -0.68
7 -0.68
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0001E40800000001

> <PUBCHEM_MMFF94_ENERGY>
5.1989

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.11

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18273493481118095715
12716758 59 18199465459332867330
13024252 1 17749114391552280499
14614273 12 17970619697670914533
15775835 57 18115031779735084316
16945 1 18340483357386403167
18186145 218 18411417323613177894
193761 8 17833827171226098555
19868273 325 18266746955142750972
20510252 161 18341331102516412624
20711985 344 18339657688826340150
21501502 16 18341327915587128408
21524375 3 17901104114197049097
22802520 49 18272660047188719646
2334 1 18266735981532984065
23402539 116 18341034281426153558
23557571 272 18271806895154054480
23559900 14 17985256375871547730
241688 4 18339911727694350003
2748010 2 18267851968855735113
305870 269 17831856846294158992
3071541 250 18050294961763759151
353137 74 18338791200496338225
589210 1 17760369894490804699
7364860 26 17259052996428923185
81228 2 18341057396908362338

> <PUBCHEM_SHAPE_MULTIPOLES>
280.3
4.75
2.98
0.96
3.8
1.36
-0.14
-0.41
-0.66
-1.75
0.12
0.41
-0.16
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
548.197

> <PUBCHEM_SHAPE_VOLUME>
168.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
