70008670
  -OEChem-04262401213D

 38 39  0     1  0  0  0  0  0999 V2000
   -0.3484    2.3860    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873    0.4921   -0.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.0704    0.4785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    3.9125   -0.2780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527   -0.6174   -0.0633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4484   -0.4588   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774   -0.1088    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076    0.6201    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6950   -1.0365   -1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -1.0868    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996   -0.9219   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590    1.8920   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    1.3676    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    0.4336   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    1.5167   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330   -2.3892    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -2.0595   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443   -3.5073    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -3.3430   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946    2.8382   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   -1.4419    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133    0.3136   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944   -1.3848   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -0.8478    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368    0.8279    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484    0.8170    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6598    0.3896    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672   -1.1500   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203   -1.9999   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653   -0.3070   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0757    1.7679   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295    2.2038   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    2.7080    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993   -2.5853    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561   -1.9674   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -4.5050    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -4.2104   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619    1.4205   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  1  0  0  0  0
  2 38  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 20  3  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70008670

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.12
11 0.03
13 0.62
14 0.05
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.49
3 -0.48
34 0.15
35 0.15
36 0.15
37 0.15
38 0.45
4 -0.56
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 12 hydrophobe
1 2 donor
1 4 acceptor
1 9 hydrophobe
6 10 11 16 17 18 19 rings
6 3 10 11 13 14 15 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>
3

> <PUBCHEM_CONFORMER_ID>
042C3F5E00000001

> <PUBCHEM_MMFF94_ENERGY>
46.909

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.544

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17977669701561657130
10693767 8 18202566146759456238
10906281 52 18263096461096624786
10967382 1 18410580552515461314
1100329 8 18337951303005334706
11265709 11 17976819792158469034
11471102 20 18409449146328507379
11578080 2 17558239087171515177
116883 192 17908986500303295383
12293681 160 17772767184458169288
12553582 1 18050863125549690603
12730499 353 18263368143611528747
13004483 165 17617085915768199667
13140716 1 18193841668216223554
138480 1 18266179435428561576
14576447 43 18200866370575801887
14790565 3 18337400438905709676
15442244 35 18124878963082015873
16087824 20 17401490343153045329
16945 1 18338815488947710986
17134986 127 18264490770483980566
19591789 44 18194688287299942283
20645477 70 18335415756029442075
21634736 98 18341616954069760491
21709351 56 18411975854224561039
221357 26 18119239564054718405
221490 88 18408893918990418403
2255824 54 18412263938855584215
22907989 373 16895115210286430588
2334 1 17763475306565242034
23419403 2 17316721505628246878
23559900 14 18339357470274681363
25 1 18335139812559093531
2748010 2 17906472256908484002
3060560 45 18410292544935626726
3071541 12 18410577279602500291
3091708 16 9112470342122460248
352729 6 18123481728542259050
394222 165 17970056945344277992
474 4 18410292557693687505
543358 83 18339928087171993769
6287921 2 18114752637120931221
633830 44 18270970149520056981
6443956 14 18265055730250026844
7364860 26 18410856516716704851
8272917 22 18411989039805911815
84936 182 18200874088320965609
9709674 26 18408325467347356195
9981440 41 18194114359494619649

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
7.89
4.24
0.82
11.22
0.75
0.07
1.11
1.75
-4.67
0.13
0.52
-0.11
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.32

> <PUBCHEM_SHAPE_VOLUME>
217.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$