74792
  -OEChem-05241315593D

 23 23  0     0  0  0  0  0  0999 V2000
    0.2417    2.7685    0.1130 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -0.0432    0.3077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817    0.1206   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533   -0.0628   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    1.0061    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -1.3453   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590   -1.3820    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732    0.2001   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    0.7909    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -1.5605   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -0.4925    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276    1.0947   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -0.6010   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -1.5086    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -2.1770    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   -1.5420    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517    0.1299    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -0.5109   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823    1.2142   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995   -2.1888   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922    1.6106    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -2.5590   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -0.6601    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74792

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.11
10 -0.15
11 -0.15
2 -0.81
20 0.15
21 0.15
22 0.15
23 0.15
3 0.41
4 -0.14
5 0.11
6 -0.15
7 0.27
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 2 cation
6 4 5 6 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001242800000001

> <PUBCHEM_MMFF94_ENERGY>
32.7139

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334290937884444617
10219947 1 18342737420589740150
12382932 28 18409728469320822786
12423570 1 17630310948942905238
12696612 119 18339929340885751749
14648413 74 18263081192182386937
15775835 57 17417808495419102113
161256 15 18129383709444373524
16945 1 18411698832875734852
17841504 4 18336829817760025697
17990270 104 18336266859084924339
193761 8 17547004595244072444
20201158 50 18335419045541783227
20711985 344 17837233492397703628
20871998 22 18056765321421566622
21130352 189 18410852144608854477
21501502 16 18190463955315576119
2748010 2 17912070656605560518
29004967 10 18410292501827548490
5084963 1 17700695326611427415
81228 2 18049732818974493824

> <PUBCHEM_SHAPE_MULTIPOLES>
227.34
4.31
2.24
0.82
2.49
1.54
-0.01
-1.02
-0.54
-0.63
-0.16
0.17
-0.1
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.966

> <PUBCHEM_SHAPE_VOLUME>
141.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$