132317525
  -OEChem-06192423303D

 31 32  0     1  0  0  0  0  0999 V2000
    2.3792   -1.3067    1.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    0.5785   -0.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -1.7487   -0.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -1.0913   -0.2597 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825   -0.9557   -1.2823 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9332    0.4434   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -1.2473   -1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    0.4263    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -0.9690    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180    1.6496   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -3.1953   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    1.5786    1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    2.8314   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    2.7958    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674   -0.1795   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548   -0.2110    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665    0.6010    1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554   -1.1477   -2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -2.2842   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191   -0.6032   -2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    1.6860   -2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3338   -3.6072   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995   -3.5792    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554   -3.4902   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    1.5487    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -1.7006    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    3.7909   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    3.7277    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515   -0.9003    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892    0.5724    2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970    1.3042    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317525

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 -0.15
11 0.3
12 -0.15
13 -0.15
14 -0.15
15 0.62
16 -0.14
17 -0.3
2 -0.57
21 0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.66
30 0.15
31 0.15
4 -0.73
5 0.44
6 -0.14
7 0.3
8 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 4 donor
5 3 5 6 8 9 rings
6 6 8 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07E3015500000001

> <PUBCHEM_MMFF94_ENERGY>
37.1274

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18335715969368482952
104564 63 17477501806340716687
11086676 242 18267589009193004312
11471102 22 17969482948428580112
11640471 11 17774715463390821885
12400797 292 7997967989998681537
12633257 1 17749668609884714617
14713325 29 16530357708651555612
14817 1 17117779470453660437
15775835 57 18055637467172644361
16945 1 18271513217763877198
17357990 137 17988934387413858577
18981168 100 16987182580584304323
20559304 39 18269573675300248577
21330990 113 17200532714686649446
21524375 3 17978795940728023148
21731228 192 18122344841702969241
23419403 2 16692959638106005203
2748010 2 17407366184809466678
305870 269 18192984044382391060
31174 14 18261692419181584993
3797600 57 17839486697040351771
430814 3 18052274069555821805
568465 68 17677040240120294226
576247 118 18191023391885645982
6786 2 17033653520777835492
81228 2 17469878887924993068
8988823 20 18261405494281961251

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
4.66
3.11
1.63
6.96
0.21
0.15
-1.22
2.5
-2.63
-0.23
0.1
-0.02
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.421

> <PUBCHEM_SHAPE_VOLUME>
184.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
