70604192
  -OEChem-04252400573D

 34 34  0     1  0  0  0  0  0999 V2000
    1.4092    0.1117   -0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555   -1.0908    1.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9658    0.4358   -0.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    0.5237    0.2069 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6193   -0.1625    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    2.0543    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969   -1.6895   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    2.6410    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531   -2.3495   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718    0.0342   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    0.8155   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -0.8258    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    0.7366   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -0.9045    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565   -0.1236   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789   -0.2067    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    0.2163    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916    0.1174    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808    0.1773   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    2.3868   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380    2.4791    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -1.9971   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -2.0535    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    3.7339    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259    2.3733    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.2954    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343   -2.0962    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.4382   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124   -2.0306   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817    1.4875   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -1.4561    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870    1.3535   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -1.5904    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171   -1.1395    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 34  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70604192

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
15
13
21
27
32
31
9
30
35
17
20
25
2
14
24
37
16
36
8
26
4
29
7
19
23
12
38
33
10
28
5
6
3
22
11
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.09
16 0.63
2 -0.65
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 8 hydrophobe
1 9 hydrophobe
3 2 3 16 anion
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
043555A000000001

> <PUBCHEM_MMFF94_ENERGY>
41.1882

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 17822285834092995157
12032990 46 17967258593740804999
12186901 62 16878220853448561103
12507560 14 18130505254154339518
13533116 47 18412829101012425883
13544592 145 18259985959296297354
13675066 3 18186802517318096753
14022347 108 16805324396415682700
14178342 30 17902227055129887818
14252887 29 18114464556130999936
14866123 147 16971957290971795170
15219456 202 18336259123949122404
17804303 29 18187931638097230518
1813 80 17560252306373979374
18186145 218 18040708165172745069
18785283 64 18264483057155798856
19026448 5 17703787067778562055
19049666 15 18262503794090785668
20374829 77 17821730494484447554
20645476 183 15553887831197718237
20645477 70 18412820291844727750
20832881 197 18264772069251293162
21041028 32 18130224853004232280
21065199 12 18337109072333804249
21065201 7 17530678801607645201
2215653 11 18260824861178133207
23175994 123 18270963423664386294
23402539 116 17917423186615560917
23532345 42 17386002918420491093
23559900 14 18040719177389771012
31174 14 18411697712242945316
3286 77 18411421687289446628
45790113 50 18342741818631340380
5104073 3 18341902917672502611
6049 1 18260257530337048932
7364860 26 18341890823123659080

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
9.46
2.16
1.09
2.85
0.64
0.01
-3.22
-1.5
-3.92
-0.59
0.38
0.26
1.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.997

> <PUBCHEM_SHAPE_VOLUME>
183.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$