70390780
  -OEChem-04262406003D

 38 38  0     0  0  0  0  0  0999 V2000
   -2.6160   -0.7046    0.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917    0.2057   -0.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972    0.4533   -0.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237    1.9134    0.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769   -1.6819   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639    0.3526    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108   -0.3578    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    1.3354    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -0.9855    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    0.7229    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    0.9803    0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.3407    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -0.3590   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984    0.2578    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721   -0.7893   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473   -0.4657    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0495   -0.0877   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9872    1.0509   -1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3965   -0.1232   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4657   -0.3768   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    2.3837    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871   -1.7833   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    1.7718    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511   -2.3844    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199   -0.8788   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -1.0521    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345    0.8896    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703    0.8539   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964   -1.5164    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -1.3161   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8902   -0.7134   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4817   -0.6958    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9566    0.6722   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5602    1.6789   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1420    1.6962   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882    0.6070   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4024    0.1400   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4279   -1.0975    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70390780

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 0.42
11 -0.15
12 -0.15
13 0.34
14 0.34
15 0.42
16 0.66
17 0.28
19 -0.29
2 -0.56
20 -0.3
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.43
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.57
6 0.09
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
1 4 acceptor
1 5 acceptor
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
043213FC00000001

> <PUBCHEM_MMFF94_ENERGY>
44.465

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.463

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 13830126192509332450
10670039 82 18113894923720662989
11135609 99 12750934677765675333
11315181 36 18202570596323650339
12596602 18 10881669192804654909
12670543 26 18408887325956623255
12838862 33 18341038671705760122
13177829 20 11815892362077681046
13533116 47 12823027366228753420
13668630 136 17632581551891278054
13862211 1 18342181055575720066
13964095 4 18259703393751029005
14123256 10 18410856551171265383
14251752 14 17967249789353065468
14251764 18 17775292668767778440
14251764 46 18410575076073150830
14849402 71 11314610721835538255
15048467 5 14057001628574837756
15183329 4 18334294249314727393
155225 1 16732697217839253981
15690457 1 15913324684913437908
15706992 2 14562823114101475493
15716309 27 12751234805120103181
17834072 8 18408041818483723126
18006028 8 17632578249446542584
20735858 18 10519985963100967180
21150785 3 18131349700385143694
21267235 1 18342185491517379179
21792934 111 18410284819228678912
21792961 116 18335424565276242523
220451 1 15140955188514307433
22224240 67 15267341817234645078
23402539 116 17917435310722811472
23402655 69 18411411818367015515
23559900 14 18270678804619056880
28498 318 18186519878806487326
29717793 49 17775289365479264549
3004659 81 18408320008090241776
3009799 131 18408324384709213600
335352 9 18411138051870255174
3545911 37 18335136506341286187
3633792 109 18412265038741862632
4340502 62 12535632665431180684
5758199 1 11314029075941607204
59682541 35 10591753290585650134
59755656 215 18410013208494102046
59755656 520 17458623453601035698
8209 1 18410856555350103534

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
22.83
1.33
0.88
3.78
0.12
-0.07
-0.67
-9.89
-0.38
0.11
-0.5
0.06
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.498

> <PUBCHEM_SHAPE_VOLUME>
222.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$