70256960
  -OEChem-04262405373D

 48 49  0     0  0  0  0  0  0999 V2000
    0.3889   -0.4150    0.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    1.6301   -1.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105    0.5883   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736   -0.3873    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    1.4415   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043    1.3949   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    0.5305   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    0.2385    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    2.0020    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663    1.5569   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -0.7779    1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832    2.4103   -1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692    1.9818    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    2.4679   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -0.1650    2.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    2.6202    2.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -1.6287    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474   -1.8495   -1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   -2.6321    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -3.0739   -1.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766   -3.8565    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -4.0772   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408   -0.7620   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -1.2827    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785    0.3664   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    1.9434   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356    0.6330    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841    1.0910    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    1.4550    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    3.0362    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532   -1.1564    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934   -1.6361    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    0.9483    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    2.5201    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    3.1284   -2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108    3.2283   -2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586    0.6786    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310   -0.9089    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908    0.1932    3.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0269    3.6658    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236    2.5937    2.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    2.0871    3.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    2.3622   -2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981   -1.1168   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -2.4651    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200   -3.2469   -2.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382   -4.6378    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462   -5.0303   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 43  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70256960

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
44
42
12
80
63
87
41
35
26
99
57
51
27
4
96
104
110
105
108
14
84
95
10
17
15
33
53
49
78
55
91
90
48
62
20
46
36
61
89
25
38
47
59
92
81
29
13
88
30
18
93
6
19
103
56
77
72
8
64
70
60
101
37
7
86
100
16
50
83
107
40
69
21
52
68
3
85
82
9
22
24
5
74
73
94
71
106
67
75
45
34
11
58
39
109
23
98
54
97
32
79
102
66
43
28
2
76
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.17
10 0.08
12 -0.15
14 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 -0.15
3 -0.14
35 0.15
36 0.15
4 0.14
43 0.45
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.14
6 0.14
7 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 15 hydrophobe
1 16 hydrophobe
1 2 donor
6 17 18 19 20 21 22 rings
6 3 5 7 10 12 14 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>
3

> <PUBCHEM_CONFORMER_ID>
0430094000000001

> <PUBCHEM_MMFF94_ENERGY>
55.1092

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18045242452321028613
11680986 33 18115589228036048117
12293681 25 17894907396239728095
12422481 6 18335419101312970722
12633257 1 17981308295371673816
12788726 201 16898225720112702570
12839892 36 18120104037480601699
13149001 5 17541084381805139645
14178342 30 18194421098007087035
14863182 85 18050600566078021203
17974551 9 17762377671733226033
17980427 26 17704080598602346148
18915476 22 18340480067615521173
1979834 28 18190481496320534441
20600515 1 16950553351501068029
22182313 1 18114465557306623565
23419403 2 18265338300395879721
23557571 272 17677336000601011477
23559900 14 17679018201509113934
25222932 49 15796832725231219697
2748010 2 18114744811605816205
3493558 16 14970889094766110897
376196 1 17250838725610810564
465052 167 17242185758220374193
563151 74 18201432546208067761
56616090 13 16558478615710365880
59554788 248 18115020939026834357
59755656 520 17987519385064423216
81228 2 17618205652565231646
9981440 41 17979876571732995681

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
6.65
4.83
2.57
4.37
5.54
0.94
-4.24
7.74
-5.14
-1.28
1.12
-1.44
2.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
915.682

> <PUBCHEM_SHAPE_VOLUME>
252.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$