58661712
  -OEChem-05042414043D

 31 33  0     0  0  0  0  0  0999 V2000
   -7.5068   -0.0213    0.0017 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    0.3983   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708    0.6555   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108   -1.5043   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242    0.8524   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -0.3390    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -0.6580   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153   -0.1904   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    0.4795   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -1.3627    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913    0.9934   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261   -1.8103   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    1.5942    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -0.8041   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.0538    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515    1.3023    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    0.2787    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6313    1.4254    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388   -0.9729   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1773    0.1418    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6925    0.5953    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    1.6477   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -2.4093    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819    1.8170   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -2.8357    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348    2.5999    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385   -1.6964   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135   -1.8626    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580    2.3457   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2846    2.2929    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649   -1.9719   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5 21  3  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58661712

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.19
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.07
18 -0.15
19 -0.15
2 -0.28
20 0.19
21 0.48
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.58
30 0.15
31 0.15
4 -0.57
5 -0.56
6 0.05
7 0.09
8 0.56
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
037F1B5000000001

> <PUBCHEM_MMFF94_ENERGY>
49.1739

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113901575954344288
10411042 1 17906170647690676842
10595046 47 18340767057530784491
106641 1 17530969111126452905
10730089 173 18272089400706683725
10835480 77 18335415709075017429
10968037 39 18411980261552031375
11315181 36 18344148090742052665
11724838 91 18334012821740977486
12091667 2 18412545427249738819
12107183 9 17545318580014706305
12236239 1 18272088270898163319
13167372 99 18340770334190119208
13533116 47 17346037771517771342
13631057 29 18342173423667203083
13785724 45 17618219512473286250
14123256 10 18413671318408365349
14251764 18 18261107478832077778
14251764 46 18410011043793252165
14933364 13 18412546509027680937
18006028 8 11530480038660323390
18335252 98 18342181085192513863
18681886 176 18342169011870198377
19489759 90 15502373414097991653
20281389 69 18260544524700084452
21150785 3 16630525150149087308
21236236 1 18341049722451378119
220451 1 16271922697178362919
22224240 67 14779547915841168904
23402539 116 18272365386488233197
23536379 177 18411418388643761059
23559900 14 18343297106347028281
300161 21 17894627029090188539
335352 9 18410858776913858276
34797466 226 17632583759546737453
3545911 37 18412826897952457770
397830 11 15141827148332567676
4073 2 18040722501990461642
4325135 7 18342174479732616933
4340502 62 16443063889997856930
5104073 3 18188496744820268515
54446538 1 18410293618408710869
5758199 1 18409169904550168139
59682541 35 18336552702866191387
59755656 520 17967528003943956490
8209 1 18410855468718102892

> <PUBCHEM_SHAPE_MULTIPOLES>
404.08
19.75
1.57
0.59
0.21
0.13
0
-5.55
0.01
0.07
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.638

> <PUBCHEM_SHAPE_VOLUME>
218.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$