34766
  -OEChem-04252407493D

 30 30  0     0  0  0  0  0  0999 V2000
   -2.6655    0.4751   -0.4858 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -0.7506   -0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -1.3700    1.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -2.9671   -0.4255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    1.1405    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    0.3589    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946    0.5508   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    2.4742    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138    1.2949   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    3.2183    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700   -0.5684    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    2.6286   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1533   -0.6652   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -1.6817    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884   -4.1384    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -0.6948    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827    0.7328    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734    2.9475    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    0.8424   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -1.5691    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857   -0.1433    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    4.2569    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    3.2080   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6168    0.3176   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9787   -1.1099   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8748   -1.2997    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483   -3.0970   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295   -4.7802    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -3.8703    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837   -4.6690   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34766

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
72
73
57
67
20
64
16
15
8
45
65
25
17
59
56
71
76
69
30
37
6
60
23
27
50
21
66
12
42
7
55
31
68
41
44
49
13
63
40
77
22
51
4
70
58
28
52
9
33
18
75
74
11
48
26
29
39
2
38
36
10
19
43
34
53
46
61
14
62
24
35
32
47
54
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.46
10 -0.15
11 0.23
12 -0.15
14 0.78
15 0.3
18 0.15
19 0.15
2 -0.23
22 0.15
23 0.15
27 0.37
3 -0.57
4 -0.73
5 -0.14
6 0.37
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000087CE00000001

> <PUBCHEM_MMFF94_ENERGY>
33.3398

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337672047846195077
11265709 11 18050007692776309563
12532896 13 17837206348093934797
12553582 1 18051147895035225443
12730499 353 18264496268553887419
13004483 165 17833817284180312787
14178000 15 18267581317244102577
15852999 172 17823985730387676705
17134984 74 17693911383947514447
20645477 70 18335414695415093575
20871998 184 16680648260439048008
21452121 199 18265041436572713043
2255824 54 18339645654396788877
23388829 49 18341046299050771532
23419403 2 17461963697169607556
23530152 11 18050289459646947711
23558518 356 16965472946632089680
23598291 2 18059314075479643569
257057 1 18122061996673824009
2748010 2 17903945561501706848
3060560 45 18265614475462555837
33824 294 18266459991709499789
4175511 335 18335708264523740709
58779409 8 17760380180763503148
6025842 7 18338792425205648079
6338986 31 18122626050555101251
7364860 26 18410292527586705299
81228 2 17546152013796746049
81539 233 18190176974222596605

> <PUBCHEM_SHAPE_MULTIPOLES>
295.82
5.56
4.49
0.92
11.68
4.67
0.03
-0.49
-0.86
-4.91
0.57
-0.1
-0.06
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
582.588

> <PUBCHEM_SHAPE_VOLUME>
178.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$