54691408
  -OEChem-05062410223D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.9292   -1.5377   -0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -0.1281    0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    2.4222   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045   -2.2458    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    0.8598   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -0.4694   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448    1.8572    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456   -0.8182   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851    1.1050   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    0.1880    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.5228    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435    0.0808    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990   -1.3218    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644   -1.5149   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    2.9091    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -1.8765   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485    2.3156    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    0.2513    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579    2.4429   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572   -1.5823   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -2.0005   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -2.0273    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691408

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 0.08
11 -0.15
12 -0.14
13 0.71
14 0.28
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.36
3 -0.53
4 -0.57
5 0.03
6 0.08
7 -0.15
8 -0.15
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0342865000000001

> <PUBCHEM_MMFF94_ENERGY>
51.351

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413384341531420128
10967382 1 18050567335324987207
11132069 177 18338510842479994112
11769659 78 18411134774915833030
12032990 46 18411985767030419110
13380535 76 18197776605314727909
14325111 11 18410855443354708356
14965852 173 18411419501045519840
15442244 35 18410012109372506976
16945 1 18410573963813959589
17804303 29 18341619195953057172
193761 8 18338799025768846725
19973954 147 18410574032428038749
20588541 1 18197779886564318380
20645477 70 18192986247949001535
20871998 184 18202002139874132295
21267235 1 18410020905418407186
21501502 16 18338805609958778420
21501925 9 18339069510308842802
2334 1 18338797943457933812
23402539 116 18271515404509016037
23463225 33 18409450267536465822
23552423 10 18188772880361553052
23559900 14 18198339556006965110
2748010 2 18339354266239933220
528886 8 18267016155029420912
54173680 148 18410576154109942162
5493415 88 18412822516648096048
7364860 26 18125159583334172504
8809292 202 18334580161077330155

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
5.56
2.31
0.59
3.03
0.19
0
-2.32
0.01
-1.14
0.01
0.02
0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.255

> <PUBCHEM_SHAPE_VOLUME>
144.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$