121582071
  -OEChem-06192423263D

 39 40  0     1  0  0  0  0  0999 V2000
   -2.4674   -2.4097    1.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    0.3046    0.0687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -0.9661   -0.5340 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    0.4065    0.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -1.2294   -1.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422   -1.9194   -1.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6141   -0.8821   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.6066   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -2.6736   -2.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -0.7639    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    1.3624   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -1.0445    1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352    1.9845   -1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768    1.7970    0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845   -1.3028    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    3.0415   -1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673    2.8538    0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564    3.4761   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -0.1467    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844   -0.2817    1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -0.3786   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -1.9289   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -2.6527   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -2.6009   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -1.9916   -3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569   -3.1820   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -3.4319   -2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -0.0399   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916   -2.0395    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894   -1.0032    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751   -0.3122    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    1.6843   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246    1.3198    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199    3.5304   -2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927    3.1909    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    4.2994   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173    0.8010    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927    0.5630    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191   -1.2145    2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582071

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.11
11 -0.02
12 0.18
13 -0.15
14 -0.15
15 0.62
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 0.59
20 -0.3
24 0.15
28 0.37
3 -0.73
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.71
5 0.18
6 0.3
7 -0.33
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 20 hydrophobe
1 3 donor
1 4 acceptor
5 2 4 7 8 10 rings
6 11 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
4

> <PUBCHEM_CONFORMER_ID>
073F31F700000001

> <PUBCHEM_MMFF94_ENERGY>
51.6632

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18120951743470432680
104564 63 18269010695055423781
11086676 242 18411985758392804138
12035759 4 17972915611167693332
12403259 327 17969239982730506987
12633257 1 17704064101616820330
12716301 132 17977959981489693822
13132413 78 17981891049044412132
13965767 371 17916315943651526643
14955137 171 17909288101734060416
15852999 172 17617085911367503420
15881359 60 18199744761135247653
16945 1 18202274806257904054
17093844 170 17831876650758262633
17357779 13 18126577717157879221
17876694 64 17556840727371633071
19930374 2 18194398896698440033
20388701 513 18341055099053444330
20567600 347 17398927411422917453
21452121 99 17253457611946543103
22182313 1 17914053088982164622
23419403 2 16193336314568632463
2748010 2 17912646796145260534
2803657 2 17411053255092296575
3052486 1 17755613480419994921
35225 105 17759764136329481825
3797600 57 17046020922315141443
4340502 62 17548692985570268361
484985 159 16808678856195189234
5283268 108 18120966973851453177
539174 4 17764861785995212909
5845 1 18050813840899753916
6992083 37 18129652135825616487
7097593 13 18191873546297175235
81228 2 18191848072966909644
8509985 295 18187380817822225067

> <PUBCHEM_SHAPE_MULTIPOLES>
390.78
5.39
3.89
1.98
2.04
2.33
-0.28
-2.92
4.87
-2.42
-1.76
-0.4
-0.66
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.696

> <PUBCHEM_SHAPE_VOLUME>
222.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
