67025077
  -OEChem-04242409313D

 38 41  0     0  0  0  0  0  0999 V2000
   -0.5673   -2.5822    0.1377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447    3.4416   -0.1253 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -0.7114    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678   -1.2631    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    0.6915    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146   -0.5415   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -1.6480    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    1.1014    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619   -0.2680   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036   -1.2022    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723   -0.1193    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    0.1552    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -3.0166    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775    0.5761    0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602    1.7098   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669    0.4276   -1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734   -3.4254    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247    0.8497   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.7036   -2.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    2.4661    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619    3.0370   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818    1.0252    2.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237   -1.9105    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -0.3317    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    0.4659    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825   -3.7564    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    1.5873   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079    0.6497   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -4.4773    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639    1.3890   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -0.2304   -2.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -1.7921   -2.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -0.4259   -3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930    2.8276    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    3.8329   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217    0.2229    2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657    1.3053    3.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    1.9056    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 17  1  0  0  0  0
  2 20  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 21  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67025077

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 0.16
18 -0.15
19 0.14
2 -0.62
20 0.16
21 0.16
22 0.14
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
34 0.15
35 0.15
4 0.31
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
03FEB8B500000001

> <PUBCHEM_MMFF94_ENERGY>
88.3152

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17971782057317782172
10411042 1 17761489192843899291
104564 63 17979355257492364356
10906281 52 18342187700169734300
10967382 1 18337667525619886290
1100329 8 18408882975708796562
11640471 11 17846784000910455305
12173636 292 17979921836403240805
12236239 1 17846208917858947855
12553582 1 18266177228063674610
12633257 1 18113909238497845299
13009979 54 17702934830303431623
13140716 1 18336824307765514474
13583140 156 18336270051105312303
14178342 30 17978783846659429968
14790565 3 18337689550518901876
16945 1 18409159987866378738
1813 80 17625548891042832910
18219364 16 18259977201989622197
19930381 70 18335695074842697933
20510252 161 17042323311813009368
20739085 24 18263098646987727568
21041028 32 17904482896333705690
21524375 3 18130232661217463121
21639500 275 18336814334413687463
21756936 100 17985845953735896432
22907989 373 17109026267201938380
23175994 123 18117843196343889935
23184049 59 18412267203051523048
2334 1 18048874392862076106
23598291 2 18059568066643875943
238 59 17756097385357373783
25 1 18334849511429786534
2748010 2 18192713564975586694
350125 39 18119815969359689618
3886686 26 17763142086070574160
4409770 3 14672061437179112887
474 4 18412823594690123163
77492 1 17846206714424829887
81228 2 16677222199428965250
8272917 22 18339646629565036807
84936 182 18130213981988345240
9981440 41 16908874413192583304

> <PUBCHEM_SHAPE_MULTIPOLES>
442.79
6.35
3.59
1.45
3.04
0.08
0.41
2.04
-1.55
-3.35
-0.22
2.08
-0.04
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1004.492

> <PUBCHEM_SHAPE_VOLUME>
229.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$