77224
 OpenBabel05082101303D

 34 33  0  0  0  0  0  0  0  0999 V2000
   -2.0042    0.2335   -0.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -0.8247    0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322    0.7861   -1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    1.0858   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318    0.0624   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -0.1744   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    0.9187    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258    0.1901    1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235    1.1638    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043   -2.0002    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586    1.5409    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601   -2.9821   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    1.7238   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    0.1632   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    1.8241   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    1.5900   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -0.9604   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466   -0.0726   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -0.8286   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    1.1814    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    1.8574    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    0.8232    2.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -0.7322    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -0.0690    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314    2.1033    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    0.7408    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -1.7705    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -2.4256    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    2.2623    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381    1.9749    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395    0.6538    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -3.9804   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -2.7189   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -3.0397   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
77224

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
10 0.28
2 -0.56
6 0.56
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
4 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00012DA800000032

>  <PUBCHEM_MMFF94_ENERGY>
22.7265

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.336

>  <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 17750808828901239498
13571099 52 17418367000281961920
14817 1 11880934281719810262
16945 1 18269000962622549351
20653085 51 16630257930221690057
20711985 344 17977970186036707023
20820808 20 15195281972053773689
21930827 45 18270699660684437428
21947302 44 16845576370442081928
22112679 90 17896321492361841396
23526113 38 17627828268930319838
23552423 10 16954786698573899558
23598294 1 17976288994224113123
25610 171 17986961932078082448
2748010 2 17536575327927843334
305870 269 18196933275332276513
7364860 26 17766571153204360999
81228 2 18123477334659158043

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.51
2.34
1.56
0.16
2.41
-0.02
-2.66
-2.37
-1.64
-0.09
1.01
-0.4
-0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
425.741

>  <PUBCHEM_SHAPE_VOLUME>
150.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
