62740248
  -OEChem-05092400403D

 38 37  0     0  0  0  0  0  0999 V2000
   -1.2031   -2.2136   -0.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332   -1.4836    1.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    0.1668   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586    0.2521   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376   -0.0537    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -0.0129   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    1.2088    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    0.3675   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088   -0.9610   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118    1.4261   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948   -0.3836    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -1.2393    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074    2.6687    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491    0.2577   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249    1.2438   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715   -0.4564   -1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    0.6524    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -1.0498    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    1.0030    1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    1.0862    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   -0.3789   -2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    1.3404   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960   -1.9802   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -1.0015   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486   -0.6422   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017    2.1518    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696    1.5311   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    1.7123   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326   -0.3267    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    0.2908    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167   -1.4045    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746    2.8795    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    3.3131    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698    2.9591   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -0.7070   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856    1.0537   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193    0.3518   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -3.1089   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 38  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  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  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  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
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62740248

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
64
66
57
52
4
63
34
31
26
62
20
68
58
65
27
25
39
38
12
48
46
19
49
60
8
53
17
43
5
67
10
36
69
6
61
33
40
24
35
15
56
13
11
59
30
9
2
28
44
3
54
51
14
55
41
50
42
21
47
22
18
32
45
7
16
29
23
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
12 0.66
2 -0.57
3 0.06
38 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
3 1 2 12 anion
4 6 9 10 11 hydrophobe
6 3 4 5 6 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
03BD571800000001

> <PUBCHEM_MMFF94_ENERGY>
31.969

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.587

> <PUBCHEM_SHAPE_FINGERPRINT>
12592029 89 17168977877503790987
12932764 1 17458357333595871436
13024252 1 12901549035669402333
13764800 53 18338529581005685696
14713566 1 18334283267315369139
15775835 57 17458341940359151598
16945 1 18412269410791313570
18186145 218 18335410223884737917
187816 3 18340473509416764237
19868273 293 17312822671323316446
20279233 1 18202280316801340470
20449540 30 18044669821331831380
20645476 183 17240774985843908214
21524375 3 17339583500185632089
23402539 116 18199729415021998437
23557571 272 18265902534876877398
23559900 14 18341320159324558760
2748010 2 17840294846191424072
3248919 1 18413110550393269516
369184 2 17530683229529049248
69090 78 17749376075314312735
74978 22 18187087230710821564
8030462 33 18131637776969259444
81228 2 18343304725640617104

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.95
1.98
1.35
3.6
0.54
0.08
0
-0.88
-0.93
0.4
-0.26
-0.2
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
521.59

> <PUBCHEM_SHAPE_VOLUME>
172.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$