132317774
  -OEChem-06192423303D

 33 34  0     0  0  0  0  0  0999 V2000
    4.3259   -1.4044   -0.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132    1.4469   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    0.8777    0.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513   -0.1827   -1.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -0.9443    0.2324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107   -0.6772    0.7122 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -0.5707   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    0.8098    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717   -0.7730   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    0.6210   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -0.3616    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -1.1551   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    1.6005    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    1.0132    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -0.3174    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594   -1.3266    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8121   -0.1529   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0523    0.4706    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9412    1.0262   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709   -1.3909   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940   -0.7513    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873    1.0857   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    0.6029   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -2.2285   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    2.6732    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    1.6899    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -1.9514    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957   -2.0726    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893   -1.8215   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -0.5919    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2277    0.4692    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8438    1.4791   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8032    1.0482   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317774

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 0.28
11 0.12
12 -0.15
13 -0.15
14 -0.15
15 0.57
16 0.36
17 0.62
18 -0.14
19 -0.3
2 -0.36
24 0.15
25 0.15
26 0.15
27 0.37
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.55
6 -0.73
7 0.08
8 0.08
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 1 2 7 8 9 10 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
27

> <PUBCHEM_CONFORMER_ID>
07E3024E00000001

> <PUBCHEM_MMFF94_ENERGY>
54.797

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.713

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 12540697020019563110
106641 1 11314320442644589157
11471102 20 18412546531050968306
11578080 2 13480572827045190148
11796584 16 17458348546335936466
12236239 1 17561081423249390167
12596602 18 11963386332664850693
12670543 26 18412825772465414869
12916748 109 13984660326108795886
13073987 5 8358272427214344326
13167372 99 18341335487778307017
13533116 47 18272650100039590074
13668630 136 16988565714519159765
14251752 14 18201434749515402697
14933364 13 18334297565804874729
15048467 5 17967534588048985308
15183329 4 18341613690068779897
15242439 84 18334297578025287963
15475509 35 13541912231775329326
15716309 27 9079116657358196121
17834072 33 17988924478739709792
17834072 8 18410577283691628727
18222031 100 15554732183133959384
200 152 17917712409386147923
20281389 69 17458622303045068181
20645477 56 17676203581287299623
20645477 70 18412830170449135646
21033648 29 18187922940893996969
21236236 1 18342178809192299513
21267235 1 18342188747883330538
221357 26 18412539890784173997
22224240 67 9511451209162925548
22289505 5 18412263943498737124
23402539 116 17846497036965442637
23402655 69 18413107285769848543
23536379 177 16877942724108812515
23559900 14 18340203084921440424
2871803 45 18408324367666436114
29717793 49 17775291547380439516
300161 21 18201434804738021946
3004659 81 18335422353104132786
3014965 18 18261670372550504418
335352 9 18411421709355282862
3545911 37 18187085057515379147
4072396 5 18410001136148018354
4073 2 17895481434981348819
5104073 3 18339645649769578146
542803 24 15068341224133273715
59755656 215 18336267851222493150
59755656 520 17240480325729088635
633830 44 17749666419113769923

> <PUBCHEM_SHAPE_MULTIPOLES>
357.57
16.24
1.43
0.82
14.68
0.12
0.12
2.73
3.5
-0.85
-0.07
0.59
0.01
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
752.8

> <PUBCHEM_SHAPE_VOLUME>
197.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
