121613
  -OEChem-10101915313D

 44 43  0     0  0  0  0  0  0999 V2000
   -7.7945    2.8841    0.4358 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883   -1.2090   -1.5738 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -2.3936   -0.2977 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911   -1.0097    1.9143 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -2.0851    0.7956 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    1.0717   -0.8476 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -0.4603   -1.6475 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    0.2836    1.8500 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750    1.3239    0.8232 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    0.4404    1.7198 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -1.1046    0.9429 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    0.6606   -1.5901 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040    1.7489   -0.2912 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769    1.2288    1.6594 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    2.3580    0.3373 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642   -1.6703   -1.1271 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532   -0.0546   -1.9401 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199    2.1469   -0.5842 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    1.1284   -1.8403 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9144   -1.7250   -0.2128 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976   -1.2764    1.3580 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888   -1.3001   -0.9067 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342   -0.0541   -1.7873 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4587   -1.5270    0.3357 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5735    0.6234    0.6796 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131   -0.5602    1.6415 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -1.1842   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -1.0132    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863   -0.1148   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    0.2597    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    0.0815    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    0.5246   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    1.1513    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0337   -0.4769   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248    1.0379   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968   -0.7418    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290   -0.1836   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9518    0.4372    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194   -0.4070    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7938    1.1606   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6288    0.0606    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3012    1.1548    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5265    0.4649   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562    1.4939   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 37  1  0  0  0  0
 24 39  1  0  0  0  0
 25 39  1  0  0  0  0
 26 39  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 40 43  1  0  0  0  0
 40 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121613

> <PUBCHEM_CONFORMER_RMSD>
2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.34
15 -0.34
16 -0.34
17 -0.34
18 -0.34
19 -0.34
2 -0.34
20 -0.34
21 -0.34
22 -0.34
23 -0.34
24 -0.34
25 -0.34
26 -0.34
27 0.68
28 0.68
29 0.68
3 -0.34
30 0.68
31 0.68
32 0.68
33 0.68
34 0.68
35 0.68
36 0.68
37 0.68
39 1.02
4 -0.34
40 0.19
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0001DB0D00000001

> <PUBCHEM_MMFF94_ENERGY>
39.5419

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11456790 92 18335420127799949440
12166972 35 17967818274955433348
12236239 1 18333732441943867501
12403259 415 17894903040647141349
12516196 113 8214142954087765863
12596602 18 12829483736597731229
13533116 47 17458338620365509890
13782708 43 17988363801204491631
13914758 101 18412826854839319593
14294032 229 18125168138798932529
14840074 17 11891334248838107986
14856354 85 18113624504316358303
15142383 8 18201436948322484396
15183329 4 18411423903350042452
1577012 14 18186525418517760092
15788980 27 18059857276577065936
17349148 13 18411422834040316518
17492 89 10375057115420968220
17980427 23 17603875524621432815
1813 80 9871754615185770675
18608769 82 11747232259597991329
19319366 153 13973686092152401989
20105231 36 14779557746530732009
20511986 3 16486960809030423910
21033648 29 18411409639764140009
21267235 1 12468643806858774529
21859007 373 18059847316701647881
23522609 53 17750257875250945341
23559900 14 18336542832482952472
23569943 247 16589411017436454146
2838139 119 18271801312024013589
3009799 131 16487251062851559737
34797466 226 15574724590308946094
350125 39 18409728443550921223
3633792 109 14476958944660143593
4058900 60 18271254803331898027
4093350 32 18199751349884592119
5385378 56 17822291219850480067
57724786 102 17822860890984848308
59755656 215 17775007851483643750
59755656 520 17894914023279287851
6004065 56 11743542294110661899
6086070 43 17489292085022881457

> <PUBCHEM_SHAPE_MULTIPOLES>
653.27
17.4
2.1
1.56
7.68
0.47
0.04
6.78
-0.19
2.12
-0.05
-0.48
-0.09
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1402.473

> <PUBCHEM_SHAPE_VOLUME>
364.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$