101248558
  -OEChem-12282222353D

 31 32  0     0  0  0  0  0  0999 V2000
   -0.6121   -0.5189    0.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -1.8445    0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748   -0.0943   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543    0.1489    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896    0.6322    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754    0.1930    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516   -0.5386    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -0.7541   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    0.1146    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947    0.4254   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    1.5605    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -1.9838   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898   -0.3350   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698    1.9623   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780    1.0323   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646   -1.1701   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661    0.2529   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -0.2372    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025    1.2271    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3041    1.7059    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189    0.2693    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -1.6217    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    1.1947    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265   -0.6368   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1080    0.8098   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4275    0.9520   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    2.2952    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -2.9755   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822   -1.0488   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209    3.0178    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017    1.3731   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  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 11  2  0  0  0  0
  7  9  2  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101248558

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
6
27
15
3
22
5
11
2
26
4
25
30
19
17
28
18
20
7
24
9
12
10
14
8
21
31
13
29
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.6
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 -0.15
2 -0.71
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
4 0.14
6 -0.15
7 -0.29
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 2 acceptor
4 3 4 5 7 hydrophobe
5 1 2 6 8 12 rings
6 6 8 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0608EE2E00000001

> <PUBCHEM_MMFF94_ENERGY>
23.0818

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18340209682334182746
10730089 173 18408606950908622628
10912923 1 17531238487860708130
12236239 1 17821726130913251642
12390115 104 18130233632070372833
13631057 29 16733836452527846155
13668630 136 15626227922873119588
13897977 58 18333449841675331613
14251752 14 18411703154609905726
14573314 32 18202006504146285596
15183329 4 18338525145385910014
15242439 84 17989486329698383712
17870717 6 17989216949117476726
1813 80 13758087328707952960
18186145 218 17418082222348716171
200 152 14620795998557971242
20281389 69 18040994034323401964
20325693 3 18342459252753743079
204376 136 15791451539368309418
20645477 56 18411982455256965656
20645477 70 16845300402293699910
20871999 31 18412824711566275290
21267235 1 18339644555217535375
2297311 6 18272376398794955289
23175994 123 16845291669807548640
23366157 5 17900540077532993379
23402539 116 18343012302802311677
23402655 69 18335139796022490762
23557571 272 18201163229734625790
23559900 14 18059849602182892360
26918003 58 10737284649564163062
3004659 81 18338800010466376894
32948 21 18342740698509629992
34797466 226 17988652951646138020
3545911 37 18412265034420073040
4214541 1 18412262844134555576
474 4 17313108583502371140
49783359 22 8790887372049225168
542803 24 17821446863829331936
543368 44 17968382359360326564

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
12.37
1.69
0.8
20.89
0.14
0.02
-3.98
3.37
-2.12
0.06
0.67
-0.03
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.823

> <PUBCHEM_SHAPE_VOLUME>
171.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$