6489
  -OEChem-04182418533D

 30 29  0     0  0  0  0  0  0999 V2000
    3.9263    0.0600   -0.8344 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    0.2973   -1.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    0.2793   -1.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142    0.1456   -0.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252   -0.0142    0.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955   -0.0766    0.5276 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -0.0572    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -1.4324    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    1.0735    1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    0.0980   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240   -2.6492    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    2.4873    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069    0.0823   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7692   -0.0347    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584   -0.2591    1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668   -1.5469    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -1.4770    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    1.0537    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    0.8921    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -2.7241   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -3.5632    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225   -2.6401   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    2.6518    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    2.7172    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    3.2127    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -0.1705    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774   -0.2381    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029   -1.2822    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2401    0.4466    2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228   -0.1066    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6489

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
19
27
31
7
30
29
32
34
28
10
8
22
21
16
24
12
6
11
25
17
23
33
15
9
20
14
4
18
5
13
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.23
10 0.57
13 0.69
14 0.57
15 0.06
2 -0.57
26 0.37
27 0.37
3 -0.57
4 -0.57
5 -0.49
6 -0.49
7 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0000195900000001

> <PUBCHEM_MMFF94_ENERGY>
31.3932

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18335703862013430969
12932764 1 18341038666561298204
13296908 3 17385723573963863147
13533116 47 18337952290942732475
13583140 156 18412538817374113685
13675066 3 18040997332894792809
13911882 115 17823159923972409770
14252887 29 17240774972821310656
14289901 80 18411974793547090681
16945 1 18341033169493671918
18186145 218 18130786767674784529
19784866 140 18198636449641923246
20233049 118 14692578688961420986
20539784 86 18411411834845498784
20559304 39 18201153261405597746
20645477 70 18189043227379174007
20715346 28 17895458259379497543
21503847 285 17917722300437608328
21730867 7 18335135397374749010
22485316 2 14273450397055823981
2255824 54 18273209829062392692
23380061 81 17275113841911674737
23402539 116 11527664129088315249
23557571 272 14779540154476692486
23558518 356 17694207173574519550
23559900 14 17023174973106993882
23598291 2 17631721776732277308
31174 14 18410851057792172624
474 4 18127964415668410560
9999458 23 18340209686845382404

> <PUBCHEM_SHAPE_MULTIPOLES>
287.07
8.26
1.79
1.49
10.08
0.18
-0.21
0.02
1.35
-2.73
0.71
0.22
-0.1
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.806

> <PUBCHEM_SHAPE_VOLUME>
181

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$