70693296
  -OEChem-04192413403D

 44 45  0     0  0  0  0  0  0999 V2000
   -3.0062    1.2011   -1.6013 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817    1.7984    1.4155 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638    2.8090   -1.7688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4736    0.7394   -2.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556    1.8265    0.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    3.3402    1.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769    0.5287   -2.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555    1.2356    2.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726   -2.9269    0.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682    1.4489    0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615   -0.4847    0.4006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   -2.7408   -0.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -0.6835   -0.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    0.9438    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684   -1.5165    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195   -1.2227    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084   -2.2518    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675   -3.5251   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -1.9982    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -3.7158   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -0.1405    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151   -0.9527    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464    1.2058   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    0.9278    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025   -0.4186    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5337    1.7400   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0104    2.8327   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115    1.2433    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279   -0.8007    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -0.2393    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    3.1941   -2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702    0.7547   -3.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2974    2.2228    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    4.0068    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086   -4.3549   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -4.6898   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -0.0136   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -2.0021    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    1.8490   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394   -1.0551    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6251    2.7929   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0736    3.0777   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737    3.4666    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7231    3.0394   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  9 19  2  0  0  0  0
 10 24  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 37  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 38  1  0  0  0  0
 23 26  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70693296

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 1.24
10 -0.36
11 -0.87
12 -0.62
13 -0.55
14 0.37
15 0.41
16 -0.15
17 0.09
18 -0.15
19 0.54
2 1.24
20 0.16
21 0.12
22 -0.15
23 -0.15
24 0.08
25 -0.15
26 -0.15
27 0.28
29 0.4
3 -0.77
30 0.15
31 0.5
32 0.5
33 0.5
34 0.5
35 0.15
36 0.15
37 0.37
38 0.15
39 0.15
4 -0.77
40 0.15
41 0.15
5 -0.77
6 -0.77
7 -0.7
8 -0.7
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 acceptor
1 11 donor
1 13 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 11 12 15 cation
4 1 3 4 7 anion
4 2 5 6 8 anion
6 12 15 16 17 18 20 rings
6 21 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0436B1B000000006

> <PUBCHEM_MMFF94_ENERGY>
28.2335

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.202

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17548417458864981571
11135609 187 18337378363126911509
12107183 9 18337667496062102714
12390115 104 18410582811821226846
14142880 1 18335987553605067023
14251764 75 18199200498537370921
14765038 42 18270697410417623424
14790565 3 18197788691184238368
15021287 119 17095516345147380156
15119646 57 17132124549669565945
15342168 16 18269278950676444875
15513586 35 17317910275019046452
18927931 339 8934731019228073032
19309040 13 17489042460721862373
20691028 202 18342459231575157296
21033648 144 18334854983239402807
21033648 29 17241047579170590327
21236236 1 18263920102537859438
21756936 100 18131070432847419897
22956985 138 16310786361660716363
23559900 14 18201439135046933122
283562 15 18265048209974386067
350125 39 18337952418974158027
469060 322 17240481455141768319
50009960 94 17029136732451054691
5104073 3 18260822744397475754
5252454 2 18410287008537931994
59755656 520 18341057345785498758
6327066 14 18410291389599934325
633830 44 17986676961219772879
636775 72 17908141329110125304
7288768 16 18261683596923374035
7808743 9 18413109476419428330

> <PUBCHEM_SHAPE_MULTIPOLES>
501.45
14.51
4.33
1.53
21.55
1.97
0.15
-14.24
-1.6
-2.72
-0.16
-3.12
-1.3
-1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1026.037

> <PUBCHEM_SHAPE_VOLUME>
290.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$