536595
  -OEChem-04232404413D

 41 42  0     1  0  0  0  0  0999 V2000
    1.3863    1.0825   -1.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    1.9154   -1.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    0.0710    0.2710 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1380   -1.4058   -0.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3227    0.6833   -0.3849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0977   -2.2667    0.1996 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2165    0.9198   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4316   -2.0104    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082    2.0124    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -1.1622    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    0.2552    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -0.2545   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -1.5595   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001   -3.6107   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    2.6649   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743    1.7905    1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637    0.8747    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729    0.0226    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -1.4095   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189    0.8689   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624   -2.4785    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    1.9142    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041   -3.0127   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197   -2.1253    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684    2.7134    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -1.1772   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353   -1.6073    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932    0.1142   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140   -2.1504   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325   -4.2192   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909   -4.1979   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -3.4687   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285    2.1904   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663    3.7084   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807    2.6783   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    1.0514    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413    2.7296    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    1.5016    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802    1.8954    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367    0.3753    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851    2.7473   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
536595

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.28
10 0.14
11 -0.28
12 -0.29
13 -0.29
17 -0.3
2 -0.4
28 0.15
29 0.15
39 0.15
40 0.15
41 0.4
5 0.14
6 0.14
7 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 9 15 16 hydrophobe
6 3 4 5 6 12 13 rings
6 3 4 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
0008301300000001

> <PUBCHEM_MMFF94_ENERGY>
33.6281

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.239

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17979912709776792535
10967382 1 17619343212918185131
12382932 28 18197209476015665074
12423570 1 14395541422007590897
12500047 106 18339912728337600136
12553582 1 17834117828743310847
13140716 1 17979067515915841075
13172582 1 18043246842926530304
14178342 30 18262222353304735834
14817 1 8879101099519064851
16752209 62 18411134757899429415
16945 1 18338794644907115823
18219364 16 17977108950899737257
19868273 325 17980201116704508183
20510252 161 18272079522292381427
20511035 2 18340205172333808558
21524375 3 18057038004547110749
21731228 192 18269273474023573515
2334 1 18339358574144729179
23388829 49 18117544348488029178
23402539 116 18057306478826946631
23419403 2 15819500089034299843
23557571 272 17985547986089809782
23558518 356 18335417950325350235
23559900 14 18199748206358752720
2748010 2 18265614282062218799
3060560 45 17907007379257241335
350125 39 18339654338625242315
353137 74 17829625194056274764
394222 165 16593360755567363128
53812653 8 18264220264474104677
6992083 37 18188483571622989848
7364860 26 17622438342709020991
81228 2 18270126854092386251
84936 182 17552898655900284041

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
4.57
3.52
1.19
1.01
2.36
-0.04
-2.49
-0.53
-1.58
0.39
0.31
-0.81
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.222

> <PUBCHEM_SHAPE_VOLUME>
195.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$