96757
  -OEChem-09042101403D

 27 26  0     1  0  0  0  0  0999 V2000
   -3.0402   -1.9600    0.6249 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    2.2704   -1.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    2.8210    0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676   -0.2465    1.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685    0.3187   -0.3028 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -1.8613   -0.3735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357    0.9295    0.5300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0411   -0.1131    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.7498   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    2.1057   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -0.2242    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -0.7692   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920   -2.5213   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    1.3553    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    0.3724    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -0.8959    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531    0.0134   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -1.2629   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    0.2872   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737    0.0372   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -1.1412   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363   -2.9663   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770   -1.6870   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -3.2789   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    3.0213   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533   -1.5059    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -2.2279   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  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>
96757

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.46
10 0.66
11 0.57
12 0.33
13 0.23
19 0.37
2 -0.65
25 0.5
26 0.36
27 0.36
3 -0.57
4 -0.57
5 -0.73
6 -0.99
7 0.36
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 2 3 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000179F500000001

> <PUBCHEM_MMFF94_ENERGY>
17.9712

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
11322862 65 17979367360620650807
12138202 97 18047754789013331796
12841375 7 18059305364753204791
14252887 29 18268993274467838867
15477762 27 18051972816566254575
18410436 195 18265042725284324249
20339313 130 18193280917165030595
20361792 2 18336836397734643899
20524608 308 18123194506498425056
20645477 70 17904476660595547439
20671657 53 18190167070160062747
20708731 107 17830176062582988887
20711985 344 18335701594286535995
20871998 184 18046930202510948081
20871998 22 18341049734755381795
23419403 2 17540768040342325188
23557571 272 18336530699094742344
449060 23 18411987982880343554
58051976 100 18193567670735792814
7364860 26 17763465414986618489
81228 2 18334854991829187985

> <PUBCHEM_SHAPE_MULTIPOLES>
243.81
5.87
3.02
1.15
0.79
1.8
0.03
-7.01
0.9
1.09
0.71
0.01
0.02
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.926

> <PUBCHEM_SHAPE_VOLUME>
155.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$