68875409
  -OEChem-05102415363D

 24 24  0     0  0  0  0  0  0999 V2000
    1.6381   -1.0828   -0.8003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549    0.8778   -0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553   -0.2097   -0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078   -1.0982    0.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009    0.6883    0.7541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -0.7451    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    0.3043   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -0.3558    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746    0.5564    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -0.0844    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -0.1278   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3673    0.6486   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    0.6282   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -0.8676    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -1.7232    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    1.2691    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989    0.4268   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    1.1580    1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583    1.4843   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222    0.6067    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6124   -0.2761   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1147    0.4248   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    0.3888    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435    1.6842   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68875409

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
28
50
12
62
70
33
18
66
34
26
41
5
65
13
72
14
48
39
31
42
47
21
11
22
35
25
52
71
9
29
3
59
53
32
51
63
2
60
68
23
67
56
57
8
46
6
17
36
61
40
19
38
49
44
55
7
24
15
69
27
54
20
16
37
58
4
10
64
45
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.08
10 0.66
11 0.44
12 0.28
13 0.28
18 0.15
2 -0.43
3 -0.34
4 -0.57
5 -0.57
6 0.18
7 0.06
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 acceptor
5 1 5 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
041AF49100000001

> <PUBCHEM_MMFF94_ENERGY>
15.1694

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 17967818227990055805
10354089 29 15140683565870774452
11401426 45 17632574964033755802
114248 4 18202565085474420812
11471102 20 17703789223783592168
12251169 10 12324247165212466339
12500047 106 18334575771710651707
12714333 28 18413669115005850484
13690532 89 14979956964780926685
14123238 8 14979956977882080232
14252887 29 12107780779387724000
14576447 43 16271921606071942886
14911166 2 17704072902115487894
14993402 34 16487256573463392598
15048467 5 17603588556360613588
15242439 84 18272087201683272305
17834072 33 14045733850751566216
17834076 25 16732701649359084341
18186145 218 17917990594317813139
200 152 16559031575785640163
20279233 1 18413673504620773379
20645477 56 18259984860549281109
20645477 70 17988082175444782063
20871999 31 18341604967217367111
21119208 17 17132112442066697189
21256008 61 16128655249905451786
212847 35 18113892728342969328
23402539 116 18114177557852629494
23402655 69 17988924448711849029
23557571 272 18335709372836370511
29717793 49 14476963380633567857
3060560 45 17704069590690460878
4047638 21 17676210165218742452
4072396 5 18201708523837479858
42 15 9943804495641418893
42788 4 18113056038685659148
449060 50 12901550143533620450

> <PUBCHEM_SHAPE_MULTIPOLES>
248.79
10.71
1.03
0.94
4
0.13
0.04
-1.96
-3.34
-0.27
0.02
0.17
-0.02
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
484.569

> <PUBCHEM_SHAPE_VOLUME>
152.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$