637759
  -OEChem-10261502373D

 21 21  0     0  0  0  0  0  0999 V2000
    3.4155   -1.1680   -0.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753   -0.2325   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282    1.0811   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -1.2708    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -0.5195   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    1.3564   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -0.9957    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    0.3180    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    0.3828    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673   -0.0154    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    1.0637    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    1.9190   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -2.3008    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -1.5514   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    2.3784   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7660   -1.8041    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    1.4179    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713    0.5321    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963    1.0153    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476    0.9134   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727    2.0542    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  4 13  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637759

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.49
11 0.06
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 0.03
3 -0.15
4 -0.15
5 -0.18
6 -0.15
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0009BB3F00000001

> <PUBCHEM_MMFF94_ENERGY>
26.9303

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412260614724976908
11132069 177 18333729121834148253
12932764 1 17417802976634007422
13024252 1 15574433220054450841
14144814 61 18334574624906384746
14325111 11 18410855447464806004
15219456 202 18272375234853718950
18186145 218 18271814484250405712
190213 19 17676207974337106526
20279233 1 18343867718865042166
20510252 161 18341896273010072057
20528008 55 18411976970747291469
20645464 45 18201727228018782879
20645477 56 18335420149432910733
20645477 70 17988363672360409966
20871998 184 18271530909109073303
23402539 116 18341604937262995575
23559900 14 18340764854460364514
3248919 1 17168152255903661114
449060 50 18411138078046500492
6333449 129 18412260636436820021

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
7.21
1.38
0.63
4.91
0.04
0.01
0.68
0.38
-0.37
-0.01
0
0.01
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.928

> <PUBCHEM_SHAPE_VOLUME>
127.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
