59098234
  -OEChem-04252404493D

 33 34  0     0  0  0  0  0  0999 V2000
   -0.5883   -2.4039    0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775    2.4020   -0.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319    0.0615   -0.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -3.6001    0.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    0.4483    1.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -0.0906   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900    1.1097   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    0.0031   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506    1.9750    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237   -1.1603   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    1.1998   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505   -1.2865    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -1.1595   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403    3.1989    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436    1.2166   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758    0.0388   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634   -2.5227    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    0.2812    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852    0.2887    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547    1.6806   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291    0.7858   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    1.3902    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430    2.2987    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257   -1.3977    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -2.0838   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772    2.9105    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    3.7943    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    3.8342   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    2.1476   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209    3.1001   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012   -0.6744   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    0.4483    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508    1.1017   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59098234

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
8
29
38
41
10
19
46
21
44
32
35
45
43
4
37
9
34
15
30
23
20
42
6
47
7
24
12
28
40
16
13
33
18
11
3
22
17
27
31
14
2
5
39
25
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.23
10 0.08
11 0.08
12 -0.14
13 -0.15
15 -0.15
16 0.08
17 0.71
18 0.66
19 0.06
2 -0.53
24 0.15
25 0.15
29 0.15
3 -0.23
30 0.45
4 -0.57
5 -0.57
6 -0.17
7 0.14
8 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 14 hydrophobe
1 2 donor
1 4 acceptor
1 5 acceptor
6 1 6 8 10 12 17 rings
6 8 10 11 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0385C47A00000001

> <PUBCHEM_MMFF94_ENERGY>
58.4079

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18341314657919729194
10382601 240 17900833647458648497
10411042 1 17978513362129996183
10493431 412 18339649923663041313
10967382 1 18264494970824930623
11132069 177 18408887304445097620
12382932 28 18409449171903008924
12390115 104 18200048247598207017
12500047 106 18342174436376950216
12633257 1 18338782426295111912
12788726 201 18046644552863078835
13140716 1 18049167958203789499
13214271 11 18342171202503882038
13544592 145 18128269882727731454
14178342 30 18409452496255519594
14420673 8 18120648042908858290
14790565 3 17689456896410673860
15042514 8 18334298681842510287
15209294 21 18271804566923421776
15295992 7 17703491252228057160
16945 1 18409739477406404967
1741750 31 18341897346614537803
17804303 29 18339643472542645110
19591789 44 17833000346866451359
20510252 161 18270123555235710563
20600515 1 18412269428404524836
20739085 24 17685234784381457381
21041028 32 18120945163807206531
212916 134 18269825433134851753
21452121 199 17762329623612038915
21501502 16 18117004492289032676
21731228 192 18267877094583286841
22112679 90 17968101962156442332
22182313 1 18129402469450722398
23402539 116 18341322388360026607
23419403 2 17686586419168530412
23557571 272 18272661159616833030
23558518 356 18117567433668622593
23559900 14 18341622469514780926
25147074 1 17969517072081046884
2748010 2 17611184862409787597
3091708 16 8910926558364588131
495365 180 17345183411974570102
5104073 3 18337956671054864418
58807428 26 18190461567139712603
6992083 37 18114187453526020389
7097593 13 18042106692835359522
81228 2 18336271244610699183
84936 182 17697035838661606449
90316 7 17968081015611846380
9862522 239 17896309217235053005

> <PUBCHEM_SHAPE_MULTIPOLES>
361.66
7.99
3.25
0.94
9.15
1.41
-0.16
-3.87
-2.43
-5.07
-0.58
0.32
-0.33
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.124

> <PUBCHEM_SHAPE_VOLUME>
199.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$