67562277
  -OEChem-04252411473D

 35 37  0     0  0  0  0  0  0999 V2000
    0.7373    1.5051    0.4049 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6796   -0.1360    0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044   -0.9672   -0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    0.4226    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -0.8610   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441    0.6900    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398   -0.3683    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123   -1.9125   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    0.2089    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822   -1.6535   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249    0.4845    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888   -0.1354   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429   -0.4193   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    1.1599   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450    1.1727   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   -1.1748    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5559    1.0468   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0137    1.4415   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4698   -0.9061    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9260    0.4021   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.6973    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -2.9202   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889   -2.4687   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    1.5122    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -1.4581   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287    1.5951   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220    1.8178    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    2.0088   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -2.2003    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2152    0.6150    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5936    0.3810   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9460    2.0267   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3697    2.4592   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1805   -1.7153    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9917    0.6111   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67562277

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 -0.15
11 -0.11
12 0.03
13 -0.18
14 0.28
15 -0.15
16 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
28 0.15
29 0.15
3 -0.57
33 0.15
34 0.15
35 0.15
4 0.04
5 0.23
6 -0.15
7 0.08
8 -0.15
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
5 1 3 4 5 9 rings
6 12 15 16 18 19 20 rings
6 4 5 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0406EB2500000001

> <PUBCHEM_MMFF94_ENERGY>
56.3907

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.444

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18122907525996197936
10319688 140 16701474347063572750
10595046 47 18410854331068805723
10835480 77 18336822001320902397
10968037 39 18413107269233343181
11315181 36 18410857668875729121
11719270 70 18342171138438776434
12091667 2 18409167727766522923
12107183 9 17477488608475902835
12236239 1 17846217735310723155
12516196 113 18131348609495268097
13073987 5 18337674114358051515
13533116 47 13901918764946631446
13899415 154 17775287179441190128
14123256 10 18272371979906753316
14251718 22 18334857212448397577
14251732 16 18408040727651765705
14251764 18 18333729130439679745
14341114 176 18412548691614631971
14933364 13 18411138039217669481
15048467 5 18333450950098647516
15183329 4 18341611491203864585
17093844 174 16805039619584892133
17844677 252 18411423904094282753
18335252 98 18408328800168079451
18681886 176 18271518797121567329
200 152 18060415794820505281
20645477 70 18270963436170058295
21049683 271 18338801220487059801
21150785 3 17846780723491744692
21267235 1 18271811173205524206
220451 1 17203605982634999767
22224240 67 14851884785869481672
23035841 295 11240001157124519069
23402539 116 17822006502341830181
23536379 177 18334856091577958529
23559900 14 18340761620397678113
239999 70 18343023250975175150
28498 318 10303824167830005280
300161 21 17749384837459170019
3004659 81 18262238815972883986
34797466 226 16343706560508979576
3545911 37 18343300379449587691
4073 2 18186243935162475339
4214541 1 18411135815099693993
4325135 7 18335139808205909436
4340502 62 16877659059389994746
445580 37 18202572756281353944
4463277 17 18411981360093221576
5104073 3 18128249000084931739
542803 24 17603588517347036127
5486654 2 18343303682453686942
5758199 1 18040155123582262378
59755656 215 18343304751816108894

> <PUBCHEM_SHAPE_MULTIPOLES>
404.59
19.89
1.63
0.67
3.1
0.23
0
-4.01
-2
-0.5
-0.06
-0.15
-0.05
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
863.233

> <PUBCHEM_SHAPE_VOLUME>
226.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$