57022801
  -OEChem-04262405593D

 36 39  0     1  0  0  0  0  0999 V2000
    1.7207    0.7920   -1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -2.8391    0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1037    2.3767    0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.4818    1.4528 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.7357    1.4397   -1.0787 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.8792    0.2953    0.2153 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4280    1.6687    0.6677 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2287   -0.2839   -1.0235 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3394    2.3597   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960    0.3829    2.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -1.3066   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    0.6766   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298   -0.7302   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092   -2.6067   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851    1.2880   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -1.4879   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    0.5166    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.8668    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301    1.1562    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -3.3130    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    0.0501    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    2.3648    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   -0.7324   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    2.8000    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    3.1907   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -0.6654    2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563    0.9333    3.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    0.7644    2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   -2.9146   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -3.4118   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764    2.3689   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -1.4716    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7515    0.4931    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -4.3894    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402   -3.1403    2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117   -2.8263    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57022801

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.26
10 0.27
11 -0.17
12 0.1
13 0.03
14 -0.3
15 -0.15
16 0.08
17 0.09
18 -0.15
19 0.42
2 -0.36
20 0.28
21 0.1
22 0.1
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.06
4 -0.59
5 -0.49
6 -0.04
7 -0.04
8 0.51
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 cation
6 1 5 8 11 12 13 rings
6 12 13 15 16 17 18 rings
7 1 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0366195100000001

> <PUBCHEM_MMFF94_ENERGY>
92.3185

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 16630229385837236484
10967382 1 18193851340218966351
11086676 242 17749661909688428176
11680611 10 17897438617402597610
12633257 1 18264745745491577896
12716301 132 18269560610078351238
12788726 201 17974293428276173731
13140716 1 18194410106531304185
13294875 104 18193839236890622483
13538477 17 17824829076980284863
13571099 52 17417517111984624432
13583140 156 16732985392395291805
13878862 14 17398670104908455413
14178342 30 18412536626650837199
14223421 5 17907298011041079160
15490181 8 18338238279407494007
15852999 172 18193247836983973767
16945 1 18339089301365253055
17349148 13 18264474239387174975
18186145 218 17845666850094795321
18981168 100 17630351815335011915
20510252 161 18199477747556113369
20511035 2 18271535268173630038
20905425 154 17256814395281847495
22892500 29 17417523623250146544
2334 1 17402062582956320927
23419403 2 17623548875402064404
23493267 7 18042424567111108350
23558518 356 18409451423009782175
23559900 14 18272092664612693228
2748010 2 18047188557799855133
427121 178 18271524208701128665
495365 180 17774152397446909909
53812653 166 18271250425900127092
58807428 26 18335693902274350675
7097593 13 18042666434142028400
7364860 26 18057327175947181495
81228 2 18120098531411551463

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
5.24
3.13
1.55
3.22
2
0.69
-3.12
1.87
1.22
0.37
-1.59
0.13
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
842.374

> <PUBCHEM_SHAPE_VOLUME>
207.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$