69863442
  -OEChem-04182418033D

 45 48  0     0  0  0  0  0  0999 V2000
   -0.9814    3.6884   -0.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    0.7621   -1.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    3.3405    0.0752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    0.6223    0.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144    0.1319   -0.7677 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404    0.6035   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    1.1686    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219    1.4280   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -0.8452   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963    2.4975    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    2.9153   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    0.3693    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589    0.8996   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -1.4457   -1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -1.6239    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -0.0963    1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -2.8248   -1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815   -3.0031    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225    0.1069    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659   -3.6036   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290   -0.8537    1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307   -0.6081   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089   -0.1774   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341   -0.1164    1.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -1.1190    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6072   -0.6849   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5323   -0.6239    1.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2189   -0.9081    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    2.9857    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    4.3362    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.8527   -2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -1.1714    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757    0.8020    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441    0.1134    2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -3.2924   -2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833   -3.6093    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448   -4.6774   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065   -1.2371    2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190   -0.7869   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -0.0314   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101    0.1006    2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5339   -1.7074    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1428   -0.9068   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086   -0.7979    2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2297   -1.3032    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 29  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  2  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  1  0  0  0  0
 23 40  1  0  0  0  0
 24 27  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69863442

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.57
10 -0.04
11 0.62
12 0.34
13 0.62
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.12
2 -0.57
20 -0.15
21 -0.15
22 0.16
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.15
3 -0.54
30 0.37
31 0.15
32 0.15
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.62
6 -0.03
7 -0.03
8 0.03
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11

> <PUBCHEM_CONFORMER_ID>
042A081200000001

> <PUBCHEM_MMFF94_ENERGY>
98.1148

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18200884989918341478
1100329 8 18339637970352175647
11421498 54 17417824915527643571
11488393 25 17914336771140094654
11578080 2 17842282458593785393
11796584 16 16950558866032905947
11963148 33 18334007298398399611
12035758 1 18413105087221424994
12236239 1 17703511077739053069
12422481 6 17773589425945156470
12467345 10 16200440130251930099
12633257 1 18409733997297335931
13140716 1 18268988854956605042
13862211 1 18408881832588164602
13965767 371 16769616549971872289
14117953 113 18341890780184555759
14178342 30 18199756834025131481
14787075 74 17894912914708383074
14863182 85 18339939146444295383
14955137 171 18341897402338232360
15324884 4 17679274590078299501
15927050 60 17906738359865446284
16728300 4 17679840649482548082
17349148 13 18343029912500417883
18222031 100 18411416223980510088
19319366 153 17895475942640790714
20028762 73 18201997780725647791
20739085 24 18337686298801364877
20905425 154 17910106915985274654
21197605 99 17978803625322048579
21304304 249 18334013886851247091
22182313 1 17985828129621488580
22956985 138 17974851670766934906
3178227 256 18408892862174768923
3383291 50 18337950074925023138
4340502 62 16558755615404857271
465052 167 18260553337461097818
563151 248 16988559121602448991
59755656 215 18336544919821318527

> <PUBCHEM_SHAPE_MULTIPOLES>
549.55
11.6
3.51
1.54
7.92
0.7
-0.14
-3.44
-4.7
-1.27
0.9
0.27
-0.62
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1220.929

> <PUBCHEM_SHAPE_VOLUME>
290.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$