159755
  -OEChem-04262421433D

 27 27  0     1  0  0  0  0  0999 V2000
    0.3229   -1.8129   -0.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902    0.7659   -0.1176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.4504   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    0.3649    0.3475 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0786    0.5712   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581   -1.0440    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -0.5680   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099    1.8369   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -0.4387    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373    1.9662    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169    0.8283    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -2.9202   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861    1.3322   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -0.3998   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649    1.0570    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266   -1.3305    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831   -1.7885    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471   -1.0993    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115    2.7301   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611    1.7286   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453    0.7542    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -1.2758    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    2.9527    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    0.9304    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -2.9703    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384   -2.9236   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132   -3.8290   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
159755

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 0.28
19 0.15
2 -0.99
20 0.36
21 0.36
22 0.15
23 0.15
24 0.15
3 0.14
4 0.27
5 -0.14
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0002700B00000004

> <PUBCHEM_MMFF94_ENERGY>
31.0604

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411979174028526270
10219947 1 18410572885740316504
11471102 22 18262810669097682457
12423570 1 10369886206265297830
13380535 76 18335415794594249611
14251717 144 18412252944166360295
14325111 11 18338797943494973993
15502708 68 18411980269118618595
15775835 57 17846778559081545481
161256 15 18197218040491202406
16945 1 18411135796959794012
17990270 104 18337107848120340699
193761 8 17763461717088588620
20201158 50 18335420123757675747
20588541 1 18262238819924427277
20645477 70 18339634535148401087
20871998 22 17839180710358520678
21040471 1 18195525024565739988
2748010 2 18336826502018990348
576247 118 17338188224145706815
7364860 26 18270401585733162575

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
4.28
2.47
0.8
3.06
1.65
0.03
-1.16
0.83
-1.31
-0.12
0.2
0.03
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
477.892

> <PUBCHEM_SHAPE_VOLUME>
139

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$