135398581
  -OEChem-06042102533D

 38 40  0     1  0  0  0  0  0999 V2000
    1.0887    3.4989    1.8187 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816    2.3772    0.3234 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167   -2.4151    0.4231 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    0.4132   -1.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -1.0315    0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.2502    2.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -3.3146   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7855   -2.0227    0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -3.0574    1.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    1.1368    0.8485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834    0.8615   -1.7965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -0.5472   -1.2783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073   -1.0743    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854   -1.9294   -0.7037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268    2.0559   -0.0622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2840    1.4366   -1.4715 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0430    0.9056   -1.3106 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0544    2.3769    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    1.8798   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613    0.3530    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    0.2081   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908   -0.3606   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -0.3399    1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1993   -1.1603   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    2.9730   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    2.1922   -2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386    1.4198   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702    1.2415    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    0.7059   -2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612   -0.1437   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143   -1.0210   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324    3.6201    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    1.9871   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003   -1.5764    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8324   -2.4004    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739   -2.0498   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558   -4.2502   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4412   -2.6918    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 32  1  0  0  0  0
  2 19  1  0  0  0  0
  2 33  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  2  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 11 29  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  2  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 34  1  0  0  0  0
 14 24  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135398581

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
5
11
9
3
7
8
1
6
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.28
10 -0.87
11 -0.87
12 -0.62
13 -0.49
14 -0.85
15 0.51
16 0.65
17 0.42
18 -0.04
19 -0.04
2 -0.28
20 0.11
21 0.27
22 0.28
23 0.62
24 0.56
28 0.4
29 0.4
3 1.51
32 0.18
33 0.18
34 0.37
35 0.4
36 0.4
37 0.5
38 0.5
4 -0.56
5 -0.55
6 -0.57
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 cation
1 10 donor
1 11 cation
1 11 donor
1 13 donor
1 14 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 3 7 8 9 anion
6 10 11 15 16 20 21 rings
6 12 13 20 21 23 24 rings
6 4 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
081204B500000002

> <PUBCHEM_MMFF94_ENERGY>
30.1656

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.309

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18195537110371901201
11221954 11 11599732705384252931
11552529 35 17837488553800778274
11578080 2 18335697226252958205
12202030 40 18113620079518998132
12363563 72 18262802856657971094
12506688 2 18334017159858373838
12553582 1 18199201615223456310
12596602 18 17488747907527251688
12824470 246 18261958418953375780
13140716 1 18129382596853340456
13533116 47 18340488980269019315
13544653 18 18335141951679400430
13583140 156 18055941989508206185
13911987 19 17827937430997453612
14787075 74 18270416000403381748
17134984 74 17839162354296416047
18681886 176 16055768726932209869
20603629 256 18342178877631441248
20645477 70 18261103127481639316
20775530 9 17825392877712388186
21285901 2 17677318524431773639
21421861 104 18272103694183960281
23526113 38 17894346709085335581
23559900 14 17821441365786052836
394222 165 17128733801806737217
463206 1 18334858363431840795
474 4 17342096257875316665
5262128 65 16298684848594719204
57527585 103 16594245454200368883
7288768 16 16765049521761533360
9981440 41 15187382324970357848

> <PUBCHEM_SHAPE_MULTIPOLES>
445.34
8.33
3.79
1.86
5.6
1.04
0.51
6.19
0.43
-5.36
1.5
0.7
-0.18
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
917.233

> <PUBCHEM_SHAPE_VOLUME>
258.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
