121582256
  -OEChem-06192423263D

 34 34  0     1  0  0  0  0  0999 V2000
   -1.8597   -0.9119    0.8599 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    3.6261    0.3061 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757    2.2717   -1.3827 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    2.9887   -0.8811 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291   -0.1134    1.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -1.7173    1.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -0.2153    1.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -0.1002    0.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829   -1.9020   -0.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    0.1804   -0.2102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4409    1.4043    0.5539 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3032   -0.4905   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924    0.9164    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439    2.6032   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -0.5832    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210   -3.0037   -0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   -1.2412   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219   -1.6076   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606   -2.1044   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    0.4830   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    1.7246    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -1.5766   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -0.1005   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427    1.7051    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576    0.4318    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -3.4557   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -2.6578   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213   -3.7937   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217   -0.3968   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869   -1.9563   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   -0.8947   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -1.9475   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472   -2.8515   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192   -1.8037   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 18  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582256

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
8
10
7
6
16
15
14
11
5
12
9
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.33
10 0.11
12 0.3
13 0.3
14 1.02
15 0.62
16 0.36
17 0.36
18 -0.14
19 -0.3
2 -0.34
3 -0.34
32 0.15
33 0.15
34 0.15
4 -0.34
5 -0.65
6 -0.65
7 -0.57
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 19 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
073F32B000000001

> <PUBCHEM_MMFF94_ENERGY>
41.8535

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.39

> <PUBCHEM_SHAPE_FINGERPRINT>
11322862 65 17906180546592151518
116883 192 18338784680783605373
12138202 97 17977669701792908350
12553582 1 18409459093583950490
13583140 156 14117224023659683670
13681431 1 18117280461249525524
13931106 250 18125423238259528446
14181834 199 17902501919924797276
15490181 8 16967451491872464433
16752209 62 18117269264201414378
16945 1 18196365927427270096
17357779 13 18269536325900646071
1813 80 18336554892566490114
20361792 2 18336552697716947482
20524608 308 18050853212980922802
20645477 70 17760914539616292991
20671657 53 18342453798377892743
20711985 344 18262798441520956394
20871998 184 18121798130983827726
21330990 113 17623042025989658225
21524375 3 17325205130841505032
22907989 373 18192727652172750404
23114952 82 17972873945763398391
23419403 2 17129263598975776403
23526113 38 18043242638059115331
23557571 272 18337098004667208472
2748010 2 18410844460928251200
3060560 45 17183333461792892797
559249 180 17613161767933991154
57210444 14 17258792421158610030
5845 1 18408036325363086844
6049 1 18129940066960605586
6992083 37 18200893815279562931
7364860 26 17906729559302915509
81228 2 18334575690111171248

> <PUBCHEM_SHAPE_MULTIPOLES>
345.47
5.39
3.62
1.34
3.71
2.29
0.22
-5.09
-0.64
-0.94
-1.23
-0.48
-0.07
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.422

> <PUBCHEM_SHAPE_VOLUME>
206.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
