5353864
  -OEChem-04192411203D

 38 40  0     1  0  0  0  0  0999 V2000
   -0.5958    2.7102    0.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    1.3456    0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8823    0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    1.7352   -0.2425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1021    1.4999   -0.4591 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7699    0.6882    0.4531 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0157   -0.7200   -0.0947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3619    1.2153    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851    2.1924   -1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -1.8425    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    0.0737    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -0.7100   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -1.9272    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.5657    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -1.0512   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -1.9321   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398   -1.6672   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -3.0581   -1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    1.5671   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    0.6645    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091   -0.8539   -1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    2.0376    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    0.9164    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885    2.7971   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729    1.3411   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328    2.8073   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -1.7368    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -2.8100    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    0.5065    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -0.3493    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -1.1298    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -2.8553    1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -1.1822   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -2.5986   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094   -1.5500   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872   -2.9661   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -3.0808   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224   -4.0220   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5353864

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
57
31
29
55
36
50
25
17
49
48
53
32
42
33
21
51
4
56
28
10
6
34
20
37
14
27
23
40
47
30
18
45
15
26
35
41
54
5
19
44
39
24
3
2
12
38
52
11
8
43
13
7
9
46
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.3
11 0.14
12 -0.12
13 0.14
14 0.71
15 -0.29
16 -0.28
17 -0.3
18 0.14
19 0.1
2 -0.43
3 -0.57
33 0.15
34 0.15
35 0.15
4 -0.04
5 -0.05
6 0.38
7 0.14
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
5 2 6 7 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0051B18800000001

> <PUBCHEM_MMFF94_ENERGY>
37.8222

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410857676357705866
11132069 177 18340200911858067960
11578080 2 16987422312446863603
13140716 1 18048320230042614153
1420 336 18193839464544988275
14251711 518 18335129852698869251
14251745 187 18340483477840653594
14614273 12 18113890542315184063
15196674 1 18411141312051145547
15490181 7 18190174586035838824
15775835 57 18336553694486619659
16945 1 18051972524165119440
17357779 13 18195793279638271831
18186145 218 18267591195705969076
19591789 44 18338805489947802395
19868273 325 18265052620699290931
21041028 32 17905061583400779763
21160774 45 18409442600951322821
21501502 16 18411983568212775002
22721475 48 18337957907984274473
22802520 49 18340219543341964266
2334 1 18336824191294955945
23402539 116 18195517310667521094
23419403 2 17271140331712034745
23557571 272 18127985289388706614
23559900 14 18197779900325348814
238 59 17106186834257892197
2748010 2 18264488390845440021
2871803 45 18335134263735374437
3060560 45 17901377892755733716
353137 74 18333725819072752547
4028521 119 18335134289320743935
69090 78 18342739598323009387
6992083 37 18127427841383317491
81228 2 18335144240554097576
8809292 202 18410582751512258530

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.47
3.19
1.07
3.64
0.66
0.09
-0.58
0.46
-1.61
0.61
-0.4
0.15
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.866

> <PUBCHEM_SHAPE_VOLUME>
200.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$