62699
  -OEChem-04262409543D

 45 44  0     0  0  0  0  0  0999 V2000
   -5.4188    0.2137   -0.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372   -1.7564    0.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6564    1.6586    0.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -0.4554   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    0.3615   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545    0.3573   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -0.4748    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624   -0.3826    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    0.3300   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1055    0.5010   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -0.5198    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4155   -0.2619    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751    0.2490   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6573    0.6022    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219   -0.5776   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6830   -0.4245   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7913    0.5798   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -0.8730    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -1.3066   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    1.2402    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    0.7291   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    0.7394   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981    1.2376    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516   -0.8229    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -1.3658   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180   -0.7921    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9500   -1.2373   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    1.2106    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    0.6934   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    1.3236    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1187    0.9569   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -1.4129   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -0.8776    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4729   -1.0921   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158   -0.7054    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811    0.5901   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244    1.1237    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6539    1.4234    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106    1.0307   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5597    0.0053    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7295   -0.7780    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7845   -1.2720   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7185    0.9901   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7730    0.1178   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3784    2.2828    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62699

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
48
16
30
68
17
47
38
65
12
7
34
63
41
70
14
64
62
4
59
27
46
18
52
33
67
49
58
25
22
11
53
8
23
45
32
37
40
35
9
55
66
10
5
19
42
31
36
13
51
57
50
28
26
2
69
39
21
54
60
15
44
43
61
20
6
24
3
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
13 0.06
15 0.66
16 0.28
17 0.28
2 -0.57
3 -0.68
45 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000F4EB00000001

> <PUBCHEM_MMFF94_ENERGY>
3.5493

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17632580465981918275
11638347 137 14345788337127287872
12091667 2 16660360385336647743
13885169 127 18413389813351182769
14123256 10 15502372327360307288
14251764 18 18260828185165971097
14251764 46 16989126457038712462
14428016 248 17967822652212845316
14729087 3 18272651230148517985
15510794 2 18131637785364548254
155225 1 18272934883096017857
17834076 25 14923943448874016615
18006028 8 17418374696694629584
20621476 8 18186518787066915462
21095086 128 9223231841017901808
21150785 3 10519985967443251372
21267235 1 9007054673753103879
21304253 13 18410011052658370685
22224240 67 15554445206731410550
232437 2 18410573998258321347
23521765 1 18341894100014809926
246663 6 13190341262030760040
28498 318 17775569724144000670
33684 2 18410572885645104622
4325135 7 18260829302411356142
59567204 34 18059296462246687273
59682541 35 13695872536696555380
67123 10 18343018908741535567
8209 1 18412262839918566662

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
31.36
1.03
0.65
22.43
0.03
0
-6.67
-2.12
-1.46
-0.12
-0.11
-0.04
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
605.248

> <PUBCHEM_SHAPE_VOLUME>
211.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$