70793503
  -OEChem-04162419333D

 27 28  0     0  0  0  0  0  0999 V2000
    5.8736    0.1072   -0.4503 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1084    1.1759    0.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -0.0263   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -0.0364    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019   -0.0074   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -0.0339    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -1.2065   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    1.2093   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -1.2405    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771   -1.1885    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456    1.2272    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478    0.0284    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -1.2031   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355    1.1723    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    0.0223   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -0.8996   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633    0.8400   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.9041    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    0.8450    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923   -2.1610   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366    2.1502   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667   -2.1912    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9237   -2.1220    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8679    2.1747    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1168    0.0425    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921   -2.1354   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    2.1593   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  6  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70793503

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.16
15 0.18
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.14
4 0.14
5 -0.14
6 0.17
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 2 6 9 13 14 15 rings
6 5 7 8 10 11 12 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>
2

> <PUBCHEM_CONFORMER_ID>
0438391F00000003

> <PUBCHEM_MMFF94_ENERGY>
35.3515

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18340768242815813815
10680689 15 17749389256864356093
11287383 113 18335985341522368640
12107183 9 17689716359547818641
12236239 1 17917714599909087592
12815109 37 10952052247222387756
128620 24 15647052655380034135
13167823 11 18410853265553211627
13760787 19 18413105056708384103
13897977 58 18408605851307174685
14123238 8 18259984872695678694
14251718 22 18335704957256399982
14341114 176 18410863139735408873
15239154 128 18410573985368105737
15242433 33 18412262817964033078
17834072 33 18410575110501493604
17844677 252 18341620334051247713
18186145 218 18114454604496342794
200 152 18202002126962746082
20645477 70 18341333280307762422
21267235 1 18410581712272500251
2297311 6 18271815622406384661
23402539 116 17676201368904200316
23402655 69 18410855438943508148
23557571 272 18409170982566100933
23559900 14 18341043099083864945
300161 21 18335130982032213583
3004659 81 18336268930198606070
3268164 11 16805593759953689511
3545911 37 18410856555619258789
42 15 18409730655664820087
4214541 1 18411699872585004433
42788 4 18410575089306212356
474 4 17459475622599503084
4990 188 18343589533970371998
5104073 3 18410008827595409651
522135 26 18413106143651335194
542803 24 17530966882048910820
77779 3 18410855460376094651
9709674 26 18411142441533280855

> <PUBCHEM_SHAPE_MULTIPOLES>
305.58
12.56
1.37
0.72
2.66
0.02
0
-0.37
0.97
-0.4
-0.02
0.06
0
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.094

> <PUBCHEM_SHAPE_VOLUME>
173

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$