977140
  -OEChem-04242402063D

 35 37  0     0  0  0  0  0  0999 V2000
   -0.7105    3.5832   -0.3275 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669   -2.3378    0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -0.1041    1.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    2.1854   -0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    0.9022   -0.2872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -0.3097   -0.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    1.3523   -0.1049 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -0.0836   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218    1.0385   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357    0.0194   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -0.6102    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    1.8853   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394   -0.6148   -1.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -0.9982    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412   -1.6680    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460   -1.6725   -1.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -2.1990   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382   -0.7328    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795   -1.9895    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806   -2.9337    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    4.3242   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034    0.9635    2.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -0.2123   -2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -2.0839    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229   -2.0861   -2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -3.0226   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111    0.2396    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0373   -2.1829    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689   -4.0129    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426    4.0519    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018    3.9817   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    5.4124   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    1.7965    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165    0.6072    2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    1.3192    3.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
977140

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
46
45
24
54
65
32
13
18
5
44
67
68
8
39
64
4
48
29
37
69
72
20
41
81
35
56
21
16
42
23
79
31
50
34
75
60
83
61
10
70
33
27
6
51
76
53
62
30
14
49
77
47
17
40
38
22
7
84
28
74
59
43
57
3
71
80
1
85
55
15
63
25
36
52
12
82
66
26
58
11
9
73
19
78

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.29
10 0.52
11 0.08
12 0.24
13 -0.15
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.28
20 -0.01
21 0.23
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
4 -0.57
5 0.56
6 -0.71
7 -0.57
8 0.09
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
3 6 7 10 cation
5 2 14 18 19 20 rings
5 5 6 7 10 12 rings
6 8 11 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
000EE8F400000002

> <PUBCHEM_MMFF94_ENERGY>
54.3898

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
11640471 11 12607392295996669830
11720765 8 12758519057186150282
12363563 72 18408890663178283111
12549972 3 17700957865309452352
12553582 1 18334582360459288275
12788726 201 18261686895368345643
13052359 8 18120093875625077629
13083527 12 18043512010102913312
13140716 1 18412827967157182657
14178342 30 18190445083197486514
14252887 29 18341615983164643186
14848178 96 9006516986755587367
14866123 147 18122067494785987451
15042514 8 18337400323157350681
15420108 30 17407948251219613393
15422964 175 18339635741285027301
15664445 248 18121792882629582316
15885798 251 18410579500443438095
16752209 62 18115584842684138217
1813 80 18338520845564399419
19591789 44 17401495844994673213
20291156 8 18335707164912061095
20645477 70 18191307289472006983
21421861 104 18189055455045466825
21452121 199 18335983172237180932
22033318 11 17836414550610982843
2255824 54 17617382122672509653
23184049 29 18408600348979555236
23557571 272 18339631283151432096
23559900 14 18412263930286417644
3004659 81 17967532402106252231
3091708 16 9351138015897910861
31174 14 17560797758076781074
314173 41 18191595344280534199
3380486 145 17702074019888481621
59025328 239 17626909266625975373
6049 1 18059572439021011192
621550 34 18129651028098301856
633830 44 11314570048853499059
7970288 3 18408326596412844499
81228 2 18339921515872621937
8988823 20 17203321265084535403
9841814 1 18116149055300072089

> <PUBCHEM_SHAPE_MULTIPOLES>
424.05
8.94
4.19
1.41
2.84
3.91
-0.57
-8.33
-0.84
4.43
0.49
-2.38
-0.02
1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
909.028

> <PUBCHEM_SHAPE_VOLUME>
238.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$