54684069
  -OEChem-04242411443D

 39 41  0     0  0  0  0  0  0999 V2000
   -3.2712   -1.5864    1.9433 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.9888   -0.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468    2.6807   -0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    1.3861   -1.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    1.3100    0.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -0.0705    0.0769 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -0.0029    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330   -1.0819   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    2.4286    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853    0.3928   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575    1.5599   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -0.8476   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306   -0.2430    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -2.3751   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873    2.4470    1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    0.6335   -0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0618   -1.5302    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -2.5969   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -0.0787    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522   -0.8489    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966    0.6844   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3468   -0.8562    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912    0.6771   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0664   -0.0932    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    2.4008   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    3.3735    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    0.5492    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896   -3.2423   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323    3.2989    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    1.5433    2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643    2.5555    2.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183   -1.6953    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -3.6003   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -0.6501    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -2.6721   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    1.3049   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722   -1.4560    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527    1.2709   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1522   -0.0989    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 35  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54684069

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.19
10 0.03
11 0.62
12 0.05
13 -0.15
14 -0.15
16 0.62
17 -0.15
18 -0.15
19 0.12
2 -0.53
20 0.19
21 -0.15
22 -0.15
23 -0.15
24 -0.15
27 0.15
28 0.15
3 -0.57
32 0.15
33 0.15
34 0.37
35 0.45
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
5 -0.48
6 -0.55
7 0.12
8 0.03
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 acceptor
1 4 acceptor
1 6 donor
6 19 20 21 22 23 24 rings
6 5 7 8 10 11 12 rings
6 7 8 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
7

> <PUBCHEM_CONFORMER_ID>
034269A500000002

> <PUBCHEM_MMFF94_ENERGY>
78.2304

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.547

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18334848438600352018
10076449 9 18059020476506855166
10411042 1 18054227627627002166
11045977 3 18333733507090800403
11796584 16 17385445392821198827
12035758 1 18270377453340497202
12236239 1 17060333020339088309
12596602 18 16845564348860281819
12616971 3 17704348871065522685
12916748 109 13398632757887412175
13140716 1 18198326533475966338
13402501 40 18260270715696918667
13533116 47 18343584044764784377
13544592 145 18113338596495268803
13544653 18 18409173181952943847
13583140 156 17773311455877556537
13955234 65 18343295990251461448
14341114 176 18408328800088802121
14386348 63 18114185220142941575
14739800 52 16342843473671309432
14790565 3 17615415096402476356
14866123 147 17688874129361954737
14955137 171 18130794413228716478
15475509 35 17459173128479932538
15475509 84 17917154875160387872
15880784 105 18272369802358555179
17844677 252 18342461413607888493
17913733 40 18200584938543561128
1813 80 17559406764478102430
18785283 64 18337105774316047772
200 152 18130501951551075861
20028762 73 18131627894187195991
20645477 70 18412260627419767166
20739085 24 18412272730875445164
21033648 29 18187069651404645013
21033650 10 16299232293695434061
21065201 7 17458344130908517121
21267235 1 18269275673880700958
21279426 13 17971469607537923695
21682296 61 18056484950125188566
21792961 116 18264206908202429006
22122407 14 17703802409750287081
2215653 11 18260261924447022447
22182313 1 18190158162281944124
23557571 272 17749666303387205677
23559900 14 17967255286315222471
239999 70 18040434412768863328
3004659 81 17167869646802604358
3421961 26 18411418393329046888
345986 75 17774436058482853682
350125 39 18412262814012132668
4015057 19 18339633538763428349
465052 167 18412267203426511286
5104073 3 18412830157848804737
5895379 119 14189309178744863314
602551 16 17022903466717618435
7495541 125 18334576819951281606
8863177 126 18260557748445797619
9709674 26 18115033029976814387

> <PUBCHEM_SHAPE_MULTIPOLES>
459.07
12.75
2.67
1.23
12.53
0.5
-0.36
-2.71
-2.92
-4.31
-0.39
0.76
0.22
2.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1004.696

> <PUBCHEM_SHAPE_VOLUME>
248.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$