1103
  -OEChem-04242421023D

 40 39  0     0  0  0  0  0  0999 V2000
    3.1077    0.3677   -0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092   -0.3632   -0.0212 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0341    0.3370    0.0499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0357   -0.3745    0.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    0.4524   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -0.3840   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -0.4433   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    0.4577   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957   -0.4740    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043    0.4683    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832    0.3529    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848   -0.3695    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8465   -0.5097    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8554    0.4824    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    1.1104    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683    1.0969   -0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -1.0453    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319   -1.0333   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -1.0965   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -1.0808    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    1.1184   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906    1.0944    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -1.1306   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -1.1143    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200    1.1290   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964    1.1042    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256    0.9691   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200   -0.9608   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980    1.0128   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828    1.0037    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5931   -1.0252   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5797   -1.0247    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   -1.1647    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736   -1.1448   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8659    1.1329    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8870    1.1216   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671   -0.2481    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536    0.9309   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8736    0.2038   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0494   -0.9645   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 14  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1103

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 0.27
13 0.27
14 0.27
2 -0.9
27 0.36
28 0.36
3 -0.99
37 0.36
38 0.36
39 0.36
4 -0.99
40 0.36
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 cation
1 1 donor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
1 4 cation
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000044F00000001

> <PUBCHEM_MMFF94_ENERGY>
-14.4693

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18131073749237347507
12091667 2 18335139791875209961
13533116 47 17313092017839703186
14123256 10 18410573980856490354
14251764 18 18411138021731605009
14251764 46 18410575084663091914
17834076 25 18342175565868823014
18006028 8 18344145890880306201
22224240 67 17240482524556781810
23521765 1 18341894090834051076
33684 2 18410573980856496843
42788 4 18410573981257468948
8209 1 18410573985156732397

> <PUBCHEM_SHAPE_MULTIPOLES>
268.19
24.67
0.77
0.59
0.17
0
0
-0.29
-0.56
0
0
0
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
475.562

> <PUBCHEM_SHAPE_VOLUME>
170.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$