135412763
  -OEChem-06042102533D

 34 36  0     1  0  0  0  0  0999 V2000
    1.9063    0.9091    1.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -2.2346   -0.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280   -1.7103    0.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    2.9378    0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7202    1.2046   -0.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465    0.4370    0.1981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    1.8829   -0.6520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -1.3586    0.8813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063   -0.8029    0.3611 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864   -0.8988   -0.5012 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9883   -0.1320    0.6173 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1422   -0.7954   -0.0921 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2165    0.6164    0.4754 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5473    1.6661   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713   -0.1464    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    1.6559   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    0.7636   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324   -2.8189   -1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645    0.4554   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -1.6310    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -0.3665   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781   -0.7570    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452   -0.9912   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205    0.6952    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861    1.7036   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240    1.4702   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -1.5817    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594    2.3317   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -3.8422   -1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -2.8577   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038   -2.2652   -2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    3.5893   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877   -2.5780    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675   -1.1291    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135412763

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
17
19
5
26
20
18
22
8
23
28
15
6
27
7
11
13
4
25
16
21
24
3
12
2
29
9
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.56
10 0.28
11 0.54
12 0.28
13 0.28
14 0.28
15 -0.03
16 0.04
17 0.14
18 0.28
19 0.72
2 -0.56
20 0.45
27 0.4
28 0.15
3 -0.68
32 0.4
33 0.06
34 0.37
4 -0.68
5 -0.57
6 0.05
7 -0.57
8 -0.58
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 9 donor
3 6 7 16 cation
5 1 10 11 12 13 rings
5 6 7 15 16 17 rings
6 8 9 15 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
08123C1B00000001

> <PUBCHEM_MMFF94_ENERGY>
50.8742

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.048

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335417950203881305
10616163 171 18338519745599220847
107287 299 18201442488566318238
10871710 139 17112699748577755116
12633257 1 18264489490224998096
13296908 3 18260548935288352987
13544592 145 18122632660858079111
15196674 1 18333730234657699049
15219456 202 18410293618460932299
15375358 24 18408038516075885127
15375462 6 18261675960603214496
16945 1 18193566562138026762
18175812 5 18408039615197174878
18186145 218 17167855357488316049
200 152 17632004265737753915
20201158 50 18342175505813465243
20645477 70 18342454816163471735
21501502 16 18410860914842395848
21524375 3 18266464394246494920
221490 88 18335146388470528554
23227448 37 17622167188803058092
23402539 116 18260256430619465095
23557571 272 18114760311852760223
23558518 356 17840313220446989169
23559900 14 18335697200735458578
2748010 2 18335997401907028515
296302 2 18410295834885700441
3060560 45 18272937116040642500
495365 180 17916566722327855921
5104073 3 18260830405996730665
58051976 378 18411981334513198580
633830 44 18193830454283863229
7364860 26 18411420588221040836
81228 2 18115604629672713769
8272917 22 18130795516428273101
9709674 26 18339925896617730407
9925002 15 17187287309953869308

> <PUBCHEM_SHAPE_MULTIPOLES>
362.32
7.83
2.67
1.07
3.68
0.34
-0.19
-1.71
0.11
-2.05
-0.85
-0.29
0.57
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.427

> <PUBCHEM_SHAPE_VOLUME>
197.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
