164422
  -OEChem-10101916023D

 44 44  0     1  0  0  0  0  0999 V2000
   -0.7524    0.1808    0.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -1.0180    0.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -0.2014   -0.4377 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5158   -1.6844   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746    0.6247    0.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9974    0.3375   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    2.1163    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823    1.8269   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947    2.6394    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.4770   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -1.8579    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -2.2202   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043    0.8837    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083    0.3669    0.6056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4475    0.5261   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8177   -0.0434   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840   -0.1039   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    0.5146    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.1744   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    0.2153    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584    2.7259    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    2.3063   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756    1.9808   -1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010    2.1878   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    2.5985    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    3.6918   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -2.2772   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -3.5562   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -2.2625   -2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -1.3536    2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -1.5594    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557   -2.9231    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -1.8709   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100   -3.3163   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -2.0164    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218    1.9522    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798    0.7305    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342    0.9027    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110    0.0039   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169    1.5868   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074   -1.2673    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463   -1.1303   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5968    0.4000   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0613    0.1744   -2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  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  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  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 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  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
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164422

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
13 0.28
14 0.28
2 -0.68
41 0.4
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 2 donor
4 4 10 11 12 hydrophobe
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0002824600000003

> <PUBCHEM_MMFF94_ENERGY>
46.7902

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18411982463926209932
11471102 20 18410574002400249540
116883 192 17979631234705701669
12553582 1 17904776478675680355
12654215 9 18334855013304063116
12730499 353 18334013934775725969
13083527 12 18190722160386142426
13380535 76 18338802333214976418
14181834 199 18335135367309939086
14251717 144 18412259527971351829
14817 1 8814882460983717368
15757776 16 18411698755650803980
16945 1 18270978915590499272
17990270 104 18267592312022945802
18186145 218 18270413813489470340
192875 21 18268134388809822523
20645477 70 18410291406906300167
20671657 53 18195245516457217063
21499 59 18267305515603133748
21501502 16 18265896856735517753
21524375 3 18192436483597289664
21634736 98 18273214183658656143
21639500 275 18411411834729545053
21730867 7 18334861614483933853
221490 88 18337684078160549235
2334 1 17835807769535408272
23402539 116 18052259488617151310
23419403 2 17536833799270862212
23598291 2 18058738987874790601
238 59 18338503244656454367
25 1 18338527442365335580
257057 1 17757824529420335186
2748010 2 17979369864755408696
3060560 45 18411416258588214140
33824 294 18409727400021756229
543358 83 18267869389385895721
58051976 378 18412543240721112133
633830 44 17986136173118510381
6338986 31 17976813186292526187
7364860 26 18341620295554297312
7615 1 17917433077809420105
77492 1 17632303350069932697
81228 2 17474670542392715184
81539 233 18188211000087129564
8272917 22 18342179934425615245

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.66
2.85
1.12
8.79
0.14
0.09
-0.36
-1.92
-3.13
-0.08
0.39
0.31
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.362

> <PUBCHEM_SHAPE_VOLUME>
191.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$