8213
  -OEChem-10091909513D

 50 49  0     0  0  0  0  0  0999 V2000
  -10.4867   -0.6063    0.0814 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -0.3885   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    0.4155   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669    0.4855   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -0.4055   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -0.3698   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504    0.4525   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939    0.5008   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089   -0.4184   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602   -0.3577    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734    0.4401    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533    0.4630    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666   -0.3803    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6542   -0.3439   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9670    0.4270    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8977    0.5219    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2187   -0.4359    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478   -1.0361   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -1.0497    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003    1.0434   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    1.1033    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    1.1356   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    1.1370    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633   -1.0550    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141   -1.0648   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592   -1.0357   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   -1.0060    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812    1.0981   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    1.1086    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846    1.1504    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    1.1529   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -1.0591   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689   -1.0791    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0461   -1.0207    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0647   -1.0035   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    1.1122   -0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358    1.0767    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3442    1.1587   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559    1.0821    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6583   -1.0205    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6684   -1.0564   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6416   -1.0795    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6836   -0.9187   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9705    1.0885   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0014    1.0719    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9209    1.0825    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9940    1.2122   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2671   -1.0879    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2349   -1.0644   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1144    0.1930    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8213

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
45
23
44
33
3
15
37
52
2
31
10
36
12
63
32
34
47
60
40
54
55
29
13
25
19
35
48
4
18
59
49
5
39
43
9
24
11
21
46
62
8
57
26
7
42
56
27
51
61
64
28
6
20
22
58
50
53
16
14
41
38
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.23
16 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
1 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000201500000001

> <PUBCHEM_MMFF94_ENERGY>
-2.39

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
14123256 10 18410856555344828773
14251764 46 18410575088963333963
14251920 1 18410573980861791091
15510794 2 18411423907666797375
155225 1 12103556499629053818
21362267 2 17560220505841197368
232437 2 18408322189817583443
23521765 1 18341894090834064076
23581129 1 18409448089539582310
33684 2 18409166610515811211
67123 10 18410573993741385735
8209 1 18410855460133449548

> <PUBCHEM_SHAPE_MULTIPOLES>
355.79
41.16
0.82
0.63
1.58
0
0
3.7
1.99
0.24
0
0.08
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.982

> <PUBCHEM_SHAPE_VOLUME>
234.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$