71068797
  -OEChem-05072422493D

 37 37  0     1  0  0  0  0  0999 V2000
   -3.4048   -1.8875   -0.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810    0.0462    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    0.7768   -0.6157 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2411    0.3221   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793   -1.4906    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.5697    1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434    0.5326   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697    2.2852   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600   -0.1134   -1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198   -2.3685    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -0.5798   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074    1.4225    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -0.8025   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    1.1999    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    0.0873    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328    0.3456   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572   -0.1673    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    1.3926   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   -1.8708   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816   -1.6663    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    1.6570    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    0.1499    2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    0.3097    2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140    2.8403    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    2.4610   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    2.7377   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    0.4224   -2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109    0.1004   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -1.1873   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -3.4116    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   -2.0876    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -2.3330    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -1.2741   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    2.2871    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586    1.8900    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537   -0.0753    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -1.8849   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  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 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71068797

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
3 0.14
33 0.15
34 0.15
35 0.15
36 0.15
37 0.45
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 10 hydrophobe
1 6 hydrophobe
1 8 hydrophobe
1 9 hydrophobe
4 2 3 4 5 hydrophobe
6 7 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
9

> <PUBCHEM_CONFORMER_ID>
043C6C7D00000001

> <PUBCHEM_MMFF94_ENERGY>
45.366

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.829

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18195778873960050537
12326174 3 17458057192448907208
12423570 1 11975596426355172844
124424 183 16056324916458959556
12500047 106 18201155434680590097
12553582 1 18333732411773594803
12932764 1 18341048536459636073
13538477 17 18342738485973900529
14144814 61 18412826854633565217
14178342 30 18338783576897609851
14787075 74 17553181608155223017
15219456 202 14056716859395316156
15375462 189 18408610240230754555
15653759 3 16702306745251298448
15775835 57 18201164264932520585
16945 1 18187080693306412321
17804303 29 17846789472434909773
18522851 12 18338243665080490930
19422 9 18342747307931516382
19786989 88 16443648864179412422
20361792 2 17822285730496795961
20645477 70 17385716963824773283
22445834 79 18410295791851534201
2255824 54 18115593793248706092
232386 152 18057873663443957402
23402539 116 18335426751467311316
23463225 33 18264488386439748402
23552423 10 18337953505985687469
23559900 14 17632297865101478452
23598291 2 18193563272119368019
2748010 2 18118107083445075132
449060 23 18343309179679309046
53748568 43 18336275560656907078
7364860 26 17986956451795212744
77492 1 18409736157386232797
8030462 33 18411132532948120811

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.93
2.06
1.36
1.29
0.43
0.17
1.56
-0.71
-0.33
0.07
-0.65
0.02
-1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.365

> <PUBCHEM_SHAPE_VOLUME>
180.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$