3633284
  -OEChem-06192423183D

 28 28  0     1  0  0  0  0  0999 V2000
   -4.1277   -0.7452    0.5564 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069    0.8830   -1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    0.0220    0.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -1.1145   -0.5134 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5310    0.0325   -0.7804 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3535   -0.8804    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    1.3997   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    0.4790    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    1.6185    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403   -2.4826   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527    0.4546   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142    0.3333    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258   -1.1345   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -0.1081   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.6667    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178   -0.9489    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    2.2072   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797    1.4777   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8030    0.4873   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801    0.6371    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.7097    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    2.5655    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -3.2820   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -2.5800    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509   -2.6503   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -0.2545    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   -0.0812    1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274    1.3185    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3633284

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
31
54
56
6
29
38
14
49
36
32
18
39
34
12
37
2
53
33
7
59
5
17
43
48
22
58
23
40
11
55
27
4
24
13
16
44
15
30
8
41
52
45
47
28
3
50
26
19
9
10
57
25
46
20
42
35
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
11 0.57
12 0.35
2 -0.57
26 0.37
3 -0.73
5 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0037708400000001

> <PUBCHEM_MMFF94_ENERGY>
10.8363

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411130316934848168
11031198 65 10735877270427788601
11471102 22 18334856108499436320
12932764 1 18410859841284947829
14251717 144 18412263969431986755
15775835 57 17203606008045938448
16945 1 18271797978654124980
170605 34 17418102047749026889
20201158 50 18333736797251910283
20645477 70 18270955744463561919
20653091 64 18188220805497576760
20715346 28 18261669281565079013
20820808 20 11815894578618448306
21501925 9 18186521029419613041
21730867 7 18411142432747485411
230 275 17775288248465975264
2748010 2 17837478662379832102
57812782 119 17822004328819424497
581208 293 18410579517502052931
81228 2 17548683540804536014

> <PUBCHEM_SHAPE_MULTIPOLES>
237.97
5.58
1.86
1.08
5.52
0.89
-0.04
-0.12
1.9
-1.1
-0.26
0.1
-0.13
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
452.641

> <PUBCHEM_SHAPE_VOLUME>
146.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
