35126
  -OEChem-04162414223D

 32 32  0     0  0  0  0  0  0999 V2000
    0.8037   -2.7147   -0.0023 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041    0.5449   -0.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587    2.2668    0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346    1.4356    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444   -0.0567    0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -0.9378   -0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730   -0.5237   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811    2.1262    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326    0.3413   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799    1.1617    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -1.0581   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3785    0.0457    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    3.4916   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928   -2.4067    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588   -3.7161    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481   -1.1437   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -1.1638    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    1.5598   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    1.5838    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    1.5077   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    3.1852    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425    0.6579    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5592    0.6776   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178   -0.7611    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517    4.0560   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    4.0815    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306    3.3895   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -1.8271   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   -1.8302    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -4.3159    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -4.3127   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359   -3.5181    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35126

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.33
10 0.72
11 0.72
14 0.23
2 -0.87
20 0.4
21 0.4
3 -0.87
4 -0.62
5 -0.62
6 -0.62
7 0.37
8 0.37
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 2 donor
1 3 donor
4 2 4 6 9 cation
4 3 4 5 10 cation
6 4 5 6 9 10 11 rings

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000893600000001

> <PUBCHEM_MMFF94_ENERGY>
28.7933

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122626050518905510
10756046 70 18060124423907232119
10989021 7 18267584615378299658
11680986 33 18334867142418489651
12032990 46 18195245507857057683
12532896 13 18052258689473146252
12592029 89 18410576231651546912
12841375 25 18194119621103850007
13380535 76 18191302878334423873
13955234 65 18410858771774924339
167882 2 18409167735860546350
18785283 64 18334013925616033704
204376 136 18193560197229031361
20645477 70 18335411371068175983
20671657 1 18411706478086534671
20671657 53 18267868268140903687
212916 134 17984124135833399336
21339142 36 17831575379707137446
21339142 51 17759517772762994229
21524375 3 18057047015220050053
221490 88 18335709351446391467
23366157 5 18259706683305632972
23419403 2 17970047990131263286
23557571 272 17408520641822251502
2748010 2 18120110608300308206
3071541 12 18411140203601579369
3071541 250 18339084761505790654
3071541 37 18336551598305377757
3091708 16 9328079070608317202
366044 4 18193837274106431465
42630746 31 18341611546600387861
43471831 8 18266457805149334914
458136 41 18338524156636206881
7364860 26 18411699880795085434
77188 2 18194682553956315614
81228 2 17261871053310142393
81539 233 18262233434251845901

> <PUBCHEM_SHAPE_MULTIPOLES>
287.64
7.51
4.47
0.59
9.98
0.49
0
-0.07
0.01
-8.76
-0.01
-0.02
0.04
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.311

> <PUBCHEM_SHAPE_VOLUME>
177

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$