62740429
  -OEChem-04192419033D

 35 34  0     1  0  0  0  0  0999 V2000
   -1.5454    1.5871   -1.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229    1.8114    0.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -0.4016    0.1543 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7147   -0.0408   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -0.6496   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.1483    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641   -1.2220   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -0.8534    1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462    0.2881   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -1.5188    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916    0.8361    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091    1.0992    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452   -1.0840   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -0.4006   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922   -1.7224   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -0.1152    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129    1.2173    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968   -2.2854   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349   -0.9249   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594   -1.9118    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -0.2723    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373   -0.7140    1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -0.4178   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945    0.2482   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    1.2963   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -1.8281    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -1.6803   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286   -2.1937   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    0.6076    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269    0.6832    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    1.8985    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676   -0.0390   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   -1.5077    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476   -1.6279   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680    2.5418   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 35  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  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
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62740429

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
12 0.66
2 -0.57
3 0.06
35 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 1 2 12 anion
4 4 9 10 11 hydrophobe
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
03BD57CD00000001

> <PUBCHEM_MMFF94_ENERGY>
31.092

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.628

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 17967532380847173756
12932764 1 18272382957584666666
13024252 1 17312822676019060739
13296908 3 16558757784600393502
15775835 57 18272653463083092930
16945 1 18338247079632056954
187816 3 17822281431704329859
200 152 18411409644095835439
20653085 51 16987726675256795393
21501502 16 18338802204149919946
21524375 3 17832151519753427785
22802520 49 17345486881362726372
228727 97 18260542333976424979
23402539 116 18189319307576040111
23557571 272 18131636703217035136
3248919 1 17822015319751589130
369184 2 18131069320445725922
5084963 1 18260261923887755502
58051976 100 18341615850068435102
74978 22 17916874495747801258
8030462 33 18334866021500343566
81228 2 18259706687759317105

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.24
1.59
1.28
2.21
0.34
0.01
-0.89
-0.42
-0.63
0.05
0.03
0.1
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
482.557

> <PUBCHEM_SHAPE_VOLUME>
160.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$