53015573
  -OEChem-04252413443D

 37 38  0     1  0  0  0  0  0999 V2000
   -3.3610   -2.1733   -0.0093 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    1.7816    0.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3229    0.9906   -0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385    0.0111   -0.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001    0.9047    0.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    0.5385   -0.2703 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4250   -0.5874   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884    0.1266    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524    0.0016    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -1.2788    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    0.7489    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045    1.4304   -1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391    0.6753    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -1.3846    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -2.0242    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -0.9407   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606    0.3848   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -1.5062    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179    2.3013    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934    1.1562    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4316   -0.1534   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672   -1.1925   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -0.8394   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497    1.8323    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114    1.8605   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858    2.2571   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798    0.8680   -2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -2.0053    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -3.1116    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267   -1.2789   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884   -0.8138   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923   -2.0448    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.2508    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -0.9387    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9113    2.7381    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894    2.3665    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024    2.8843   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53015573

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
40
43
1
28
48
34
10
27
31
23
36
24
45
14
18
20
30
50
13
35
4
51
2
41
19
5
49
25
47
16
11
12
52
8
38
15
7
22
32
44
9
37
46
6
21
39
33
42
26
29
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.33
10 0.1
11 -0.15
13 0.54
14 -0.15
15 -0.15
16 0.29
17 0.57
19 0.3
2 -0.57
23 0.37
24 0.15
28 0.15
29 0.15
3 -0.57
4 -0.73
5 -0.48
6 0.3
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
6 1 5 8 10 16 17 rings
6 8 9 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0328F41500000003

> <PUBCHEM_MMFF94_ENERGY>
49.7366

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.464

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411694387927955466
11315181 36 17846785122234341304
12107183 9 17831013529782055514
12236239 1 18040154019612143173
12390115 104 17915477012522707961
12403259 226 18200023087969716689
13073987 5 18409448128748202194
13167823 11 18334294275580721498
13862211 1 18412538795477576338
15099037 51 18413388739393003078
15183329 4 18408040697887824646
15196674 1 18411698832849361058
17804303 29 18342176712593462136
17834072 33 18261111893889750422
17870717 6 18059592298575040572
1813 80 12679189344264618736
18186145 218 18339911701824598477
200 152 17060621122402980599
21267235 1 18340208591876868855
21637258 2 15338827738362036007
23175994 123 16773802514643805873
23366157 5 18044098951485317066
23402539 116 18343858922740261253
23557571 272 18200040663234413207
23559900 14 18272364321800898760
25147074 1 18267573625216508779
300161 21 18335701676555572092
3004659 81 18408043997024029582
32948 21 18410574002679590524
335352 9 18412823577921866645
351380 180 18273210915256718852
4214541 1 18410856559856171356
4990 188 18060704991620997468
5104073 3 18341050808571046562
559249 180 18410288073927724114
573450 72 18410006624720440682
59755656 215 18341612560260272711
59755656 520 17749385971552511251
6138700 20 18268713818917326998
633830 44 17313101986242629058
67856867 119 18263360447262405156
9709674 26 18053658354637163003

> <PUBCHEM_SHAPE_MULTIPOLES>
373.16
11.89
2.2
0.89
7.96
0.14
0.13
-0.26
1.56
-1.02
-0.24
0.63
-0.13
-1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
763.657

> <PUBCHEM_SHAPE_VOLUME>
217.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$