70140661
  -OEChem-05042419553D

 35 38  0     0  0  0  0  0  0999 V2000
   -2.0362   -3.5050   -0.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985   -1.6108   -0.3136 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -1.2727    0.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    0.5095   -0.9042 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748    0.6642    0.7335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -0.1117    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -1.3400   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -2.5126   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -1.3076    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -0.1143    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681   -2.5392    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    1.1064    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -2.9167   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    2.1099   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    1.2813    1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777   -0.3081    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    3.2886   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466    2.4598    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    3.4634    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935   -0.2322    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846    1.4059   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003    1.4818   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855    0.8310    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -3.4734    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412   -4.4951   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949   -2.1665    0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626   -3.4929   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    1.9915   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    0.5160    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    4.0697   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364    2.5970    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0578    4.3811    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5444   -0.8837    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448    2.0633   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    2.2024   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  2  0  0  0  0
  4 21  1  0  0  0  0
  5 20  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70140661

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 0.03
10 -0.15
11 -0.15
13 0.04
14 -0.15
15 -0.15
16 0.41
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.16
21 0.16
22 0.16
23 0.15
24 0.15
25 0.27
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.6
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.62
5 -0.62
7 0.23
8 -0.15
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 3 donor
1 5 acceptor
3 1 2 13 cation
3 3 4 16 cation
5 1 2 7 8 13 rings
6 12 14 15 17 18 19 rings
6 4 5 16 20 21 22 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
4

> <PUBCHEM_CONFORMER_ID>
042E42F500000003

> <PUBCHEM_MMFF94_ENERGY>
74.0712

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.779

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18271253711814314249
10411042 1 17907014337263360491
10493431 412 18341056211856571857
10670039 82 18263374719433228300
10871710 139 18263937685780404885
10937287 8 18196372516018196737
1100329 8 18266185118271895241
11045515 52 17898843819201712471
11101153 10 18049442844933127388
11582403 64 16157616227446870693
12107183 9 18119516645279775106
12173636 292 18412259502243772247
12390115 104 18201173056783498489
12403814 3 18260552220970164833
12788726 201 18265061416807923166
12978246 48 18263085435695029992
13140716 1 18049445043423379811
138480 1 16825586982692284165
13965767 371 17970063336387196740
14142880 1 18333446539019424685
14508225 48 18054495070581033879
1454969 45 18410862032525747545
14739800 52 18050837017514533104
14767858 380 18269251531790273021
14790565 3 18268434542816217809
15342168 16 18124318207836231913
15961568 22 17763735895148582848
16087824 20 18412542129643556391
16992727 255 18263059103903601789
17134986 127 18050290267053586591
1741750 31 18342175514418912416
17974551 9 14351415387491542080
18785283 64 17761781667574174891
19427546 62 17905609896485574449
204376 136 18268148643838043345
21033650 10 18265074547229711884
21049683 271 17538846189139217399
21202864 24 18341906181805247745
22182937 141 18343302561029639480
22907989 373 18338217354316239639
23227448 37 18411419496740412508
23402539 116 18269268148122247310
23557571 272 18131078164310909052
23558518 356 18334574616317294730
283562 15 18338228370929180075
350125 39 18412263969242238961
3729539 64 17405177043978875014
394222 165 17973724671152084795
469060 322 18192731126917720739
474 4 17836360454638408969
5048184 11 18337957792247225144
5104073 3 18335412470706275322
6327066 14 18263358105566602620
633830 44 17413030890159203133
7064713 232 18409165476819096580
7164475 11 18337387236123085110
7808743 9 18410294714105419424
9862522 239 17969216746366546285

> <PUBCHEM_SHAPE_MULTIPOLES>
427.84
9.44
4.36
0.96
13.28
0.65
-0.02
-6.27
-0.81
-6.13
0.74
0.13
-0.41
-1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.362

> <PUBCHEM_SHAPE_VOLUME>
223.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$