20993
  -OEChem-10091910223D

 50 49  0     0  0  0  0  0  0999 V2000
  -10.3793    0.4912    0.0023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    0.4152    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728   -0.4479    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856   -0.4032    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    0.3687    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861    0.4059    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695   -0.4402    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445   -0.4600   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1313    0.4238   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1100    0.4020   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930   -0.4404    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3703   -0.4638   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6901    0.3693   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6680    0.3484   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9834   -0.4495   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9177   -0.5229   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2420    0.4034   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    1.0479    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    1.0903   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -1.0865   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -1.1177    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -1.0570    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761   -1.0657   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758    1.0003   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    1.0530    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    1.0937   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    1.0263    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720   -1.1492   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856   -1.0376    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162   -1.0590   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638   -1.1602    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266    1.0077   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    1.1373    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275    1.0143    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1003    1.0901   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718   -1.1653   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   -1.0197    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3658   -1.1608    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3516   -1.0739   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6531    0.9953   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7298    1.0588    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6763    0.9685    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6789    1.0360   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9707   -1.1092   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0229   -1.0962    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9448   -1.2026    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9632   -1.1153   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3058    1.0475    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1322   -0.2329   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533    1.0391   -0.9962 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>
20993

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.29
16 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
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>
0000520100000001

> <PUBCHEM_MMFF94_ENERGY>
-2.3861

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
14123256 10 18410855460133456046
14251764 46 18410573985156738883
14251920 1 18410856555344835274
15510794 2 18412549807563123039
232437 2 18412262839328073743
23521765 1 18341894095129031370
23581129 1 18409449184756236293
33684 2 18410855460128161794
67123 10 18410573993741385733
8209 1 18410573989446424930

> <PUBCHEM_SHAPE_MULTIPOLES>
351.72
40.45
0.8
0.62
0.53
0.01
0
-2.22
-1.42
0.11
0
0.02
0
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.552

> <PUBCHEM_SHAPE_VOLUME>
229.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$