33334
  -OEChem-05042418453D

 34 36  0     0  0  0  0  0  0999 V2000
    1.8053   -1.7750    0.0020 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6554    0.1248   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    1.1800    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    0.7160    0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -0.8888    0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -0.8244    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -0.6113    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233    0.6722    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665   -0.8192   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582   -0.5063    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    1.7855    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036    0.2995   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7755    1.5858   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135   -0.3795   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -0.0462    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3370   -1.3128   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767    0.9804   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6611   -0.8739   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007    1.4194   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9428    0.4921   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1347   -1.2182   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226   -1.8424   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    2.7947    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371    2.4484   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155   -1.8924    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -1.8335    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1284   -2.3790   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    1.7607   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4726   -1.5957   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1218    2.4829   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9738    0.8340   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8392   -1.7522   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413   -1.7517    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2287   -1.1701   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33334

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
7
2
8
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.44
11 -0.15
12 0.08
13 -0.15
14 0.12
15 0.69
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.15
23 0.15
24 0.15
25 0.37
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.49
6 -0.55
7 0.04
8 0.23
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 donor
5 1 4 7 8 10 rings
6 14 16 17 18 19 20 rings
6 7 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000823600000001

> <PUBCHEM_MMFF94_ENERGY>
62.6648

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.639

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18412543219778947555
11089746 13 17632854239444028465
11315181 36 18201721761016084169
11524674 6 16917348156213731255
11719270 70 18201435857564750486
12091667 2 18412545418950039043
12107183 9 17690844458889321521
12166972 35 18259988188574741412
12236239 1 18272651263753693951
12516196 113 18060699502895704649
13167372 99 18412827958277026385
13533116 47 17168132400259342122
13785724 45 17763180246233642602
14170010 4 18412824690576690024
14251764 18 18334011705645475368
14251764 46 18410854360621841251
14528608 73 18413107290423336653
14933364 13 18409450293195551709
15183329 4 18408039589501256881
15927050 60 18334573563961163019
17844677 252 18411144640867447937
18681886 176 18271519879305541930
19489759 90 17312821576760731441
20281389 69 18334010605443238317
21267235 1 18410579482741251534
21315763 129 18410856572799491845
21315763 28 18411136957086169615
220451 1 15936405658662784675
22224240 67 14273738482172021272
23035841 295 18260266347683042915
23402539 116 18272928340821030805
23536379 177 18410855460481583395
23559900 14 18340199808563279873
23622692 88 15213021565486204402
29717793 49 17846503625719601092
3004659 81 18334856121563920152
335352 9 18410295818307335246
34797466 226 17703518778488886061
350125 39 18410572873071776940
3545911 37 18410011030908343791
4073 2 17968663825119530762
4214541 1 18410575089759899457
42788 4 18410856572556346471
4325135 7 18412543219752541575
4463277 17 18411136939410402253
5104073 3 18261397698615534891
542803 24 17530966894997070797
54446538 1 18343021094711428489
59755656 215 18408608033066353478
59755656 520 17821725061435506851
8209 1 18410573985156745407

> <PUBCHEM_SHAPE_MULTIPOLES>
409.34
20.41
1.66
0.6
7.71
0.15
0
-0.08
0.03
-0.52
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
878.112

> <PUBCHEM_SHAPE_VOLUME>
227.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$