54681625
  -OEChem-04242422003D

 25 25  0     0  0  0  0  0  0999 V2000
   -3.2896    1.8700    0.5762 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -0.1087    0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543    2.3372    0.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -2.2471   -0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    1.2499   -1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -1.6393   -0.1207 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741    0.0675   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117   -0.6837    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    0.9907   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    0.6129    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -1.3726   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8902   -1.2382    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    0.4883   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    0.2046    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037   -0.5314    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -2.6087   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313   -1.7730   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388   -0.4753    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809   -1.9435    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219   -0.1057   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    1.2848    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307   -0.2447    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -1.6125    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5743   -0.3145    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    2.8256    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54681625

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.14
10 0.14
11 0.62
12 0.14
13 0.71
14 0.28
16 0.37
2 -0.43
25 0.45
3 -0.53
4 -0.57
5 -0.57
6 -0.54
7 0.03
8 -0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 donor
6 6 7 8 9 10 11 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>
25

> <PUBCHEM_CONFORMER_ID>
0342601900000001

> <PUBCHEM_MMFF94_ENERGY>
33.2396

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335416876762542875
10130415 120 18261957465201591091
11132069 177 18340773650041839713
11680986 33 18123759655670605519
12119455 92 16702014258353026380
12251169 10 18260832557421800297
12382932 28 18340773632925235241
13140716 1 18412549833723284769
13380535 76 18339361855937424295
13581323 91 18342174496727934370
14178342 30 18341624663731404889
14420673 8 17906728104095934650
14897335 6 18269837519589287253
15209294 21 17631749192114962011
15219456 202 17988085486948670622
15375462 478 18333728039634245422
15536298 74 18129104428774373654
16945 1 18270131230875096287
17804303 29 18412826850781806986
17862501 102 18409442617867629707
1813 80 17241048691968429750
193761 8 18051422768689030015
19422 9 18040720298365666048
20510252 161 18202570587343578977
20645476 183 17679882671004293142
20871998 184 18343018891229305143
23402539 116 18271795857151550487
23463225 33 18334861631674385022
23557571 272 17988937668473421799
23559900 14 18130518440257722716
23598291 2 17822301179758287396
2748010 2 18197235667306250911
4072396 5 18411979170166413331
43471831 8 18336544924042815962
53812653 166 18202566146727183433
53812654 25 18340769363579900548
58807428 26 18265055738835044395
7364860 26 17842563933206498726
77492 1 18040722497578910228
90316 7 18187920638781385548

> <PUBCHEM_SHAPE_MULTIPOLES>
282.1
6.72
2.07
0.94
4.13
0.07
0.01
-0.32
2.87
-1.42
-0.16
0.72
0.07
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.88

> <PUBCHEM_SHAPE_VOLUME>
165

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$