6379633
  -OEChem-04192419173D

 34 35  0     0  0  0  0  0  0999 V2000
   -1.3413   -1.0784   -1.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784   -1.7278    0.4096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289   -1.3106    0.4052 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -2.5444    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318   -1.7542    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258   -1.1269   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   -1.6578    1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234    1.6891    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -1.0493   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115   -0.3927   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927   -0.9237    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882   -0.2586    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204    1.0119    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950   -0.2910   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025    1.6421    1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    2.3614   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276    2.2828    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    3.0021   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    2.9628   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801   -0.8368    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697   -3.0075   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -3.3606    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026   -1.6448    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -1.1998   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018   -2.1441    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    0.1007   -2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020   -0.8432    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    1.6303    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175    0.2818   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    1.1145    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640    2.3989   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    2.2503    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    3.5306   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807    3.4598   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  3  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  2  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6379633

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 -0.15
11 -0.15
12 0.08
13 -0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.73
20 0.49
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.56
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.44
5 -0.14
6 -0.15
7 -0.15
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 acceptor
6 5 6 7 10 11 14 rings
6 8 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0061587100000001

> <PUBCHEM_MMFF94_ENERGY>
50.7503

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18266465308441214606
11370993 70 17036956041765659492
128993 33 17336762115089236808
13140716 1 18196367250092983875
14251751 93 17760946043406683038
14787075 74 18260271879859922259
1601671 61 18270405975696018017
16945 1 17686624541335022957
17357779 13 18270944770479131621
17492 54 18116452490581821260
18785283 64 18045232780365277817
18981168 100 17762055445853433758
20691752 17 17970612202926543915
20715895 44 17391901562212638789
20905425 154 17694228072384449550
22802520 49 17485937328521912934
23402539 116 18343010078310432814
23419403 2 15687787413642203099
23557571 272 18055062156250331426
2818148 4 17767433200164152334
3797600 57 16956529244252564626
44154327 71 17764042267438323841
5939293 188 18269273633121920904
7495541 125 17968946413073071627
9925002 15 17414409986719571967

> <PUBCHEM_SHAPE_MULTIPOLES>
395.76
6.27
3.51
1.3
2.39
2.31
0.12
-3.91
-0.72
-0.14
0.12
-0.54
0.16
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
842.703

> <PUBCHEM_SHAPE_VOLUME>
216.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$