70271973
  -OEChem-04232403083D

 57 57  0     1  0  0  0  0  0999 V2000
    0.4238    2.3856    1.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -1.7332    1.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -1.2837   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499   -3.2620   -0.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    4.0574   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0212   -1.7801    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108    3.0965    0.5179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2163   -1.0372    1.4260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6046    3.3601   -1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -1.9289   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    4.3689   -1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123   -2.7068   -1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    3.7904    1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325   -0.9284    2.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    1.0270    1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -1.0544    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    0.3310    1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235    3.6853   -2.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658   -2.8854   -3.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122    0.3376    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   -1.7437    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   -1.0478    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472   -1.7677    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944   -1.2183   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319   -2.0624   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038    4.7895    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465    4.6193   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617   -2.7844    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9747   -1.2635    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    2.4717   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.0271    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    2.6288   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    2.8101   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337   -0.9370   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -2.4593   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716    5.1089   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    4.9128   -2.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684   -3.6935   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541   -2.1789   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    3.0584    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    4.3701    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912    4.4652    2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -0.3739    3.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958   -0.4205    2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070   -1.9209    3.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216    0.9089    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061    2.9591   -3.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    3.1599   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    4.4244   -3.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197   -1.9164   -3.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   -3.4410   -3.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   -3.4414   -4.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    0.8496    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -2.8239    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528   -2.8352    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395   -0.1679   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224   -1.7983   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 25  1  0  0  0  0
  3 57  1  0  0  0  0
  4 25  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 18  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  2  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70271973

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
15 0.08
16 0.08
17 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.03
23 -0.18
24 -0.14
25 0.71
3 -0.65
4 -0.57
46 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.5
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 18 hydrophobe
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 25 anion
6 15 16 17 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
043043E500000004

> <PUBCHEM_MMFF94_ENERGY>
63.5491

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 18262256455345137482
12160290 23 18049437041782678760
12788726 201 18044932364155517555
13009979 54 17417821689754535595
13899415 180 18410846681426525202
14251757 5 18194110811920068333
14289585 56 18337381665830038463
14556957 393 17971223415944390830
14739800 52 13985489478167190686
15842332 3 17487635236626583579
1813 80 18199212657516036018
21033648 29 13630491241681770407
21049683 271 18118996760551661824
21304303 282 17532932697391888002
21344244 181 17481137899894087597
22182313 1 18341038632871830440
26353 1 18410290328347347638
4017518 198 17409653586293487516
437795 70 18195779948513291037
4409770 3 17977671904952895114
46194498 28 18123161749289793975
5080951 261 18053377709064290650
5081480 168 18336550520679920023
58260988 114 14044594636894596868

> <PUBCHEM_SHAPE_MULTIPOLES>
491.01
8.64
6.41
2.88
2.68
8.42
-1.17
-11.41
-4.09
2.58
-4.62
-3.8
-0.03
2.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
975.975

> <PUBCHEM_SHAPE_VOLUME>
292.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$