22749730
  -OEChem-04162413043D

 24 24  0     0  0  0  0  0  0999 V2000
   -2.0851    1.3445    0.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    3.2040   -1.2636 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5153    3.4238    0.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -2.8059    0.0212 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7050   -0.9467   -0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048    2.7118   -0.1250 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6404   -1.5589   -0.1132 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9393   -0.7487    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    0.6386    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -1.4728    0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -1.4767    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705    1.2979    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377   -0.8175    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    0.5699   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565   -1.8971   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -1.4663   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -2.3720    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459   -0.8642    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084   -2.5578    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    1.1040   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -2.6109   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    2.2940    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6672   -1.8180   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162   -0.7600   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
22749730

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 0.28
11 -0.15
12 0.13
13 0.13
14 -0.15
15 -0.29
16 -0.3
19 0.15
2 -0.52
20 0.15
21 0.15
22 0.45
23 0.15
24 0.15
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 16 hydrophobe
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
6

> <PUBCHEM_CONFORMER_ID>
015B222200000001

> <PUBCHEM_MMFF94_ENERGY>
47.5124

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.834

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17834675276689963199
12138202 78 18265328602565434095
12553582 1 18338530689139559090
13140716 1 18337679598451183002
14181834 199 17902490911849868511
14508225 48 18337387145822900414
15042514 8 18049729520777298723
16945 1 18121792874012598323
18186145 218 17896022399841174143
19868273 325 18410578348859628250
20510252 161 17837210368568257648
20645477 70 18048866692223799375
20671657 53 18411981373221106535
20871998 184 18051989021134698315
21029758 11 18411699919513094714
21160774 45 17976255742745855645
21524375 3 17036396927111986089
22112679 90 18126595399005337081
221490 88 17976260463105460931
23114952 82 18043241547537732077
2334 1 18410019848602946090
23402539 116 18126556817767810823
23419403 2 17465892342394140204
23530152 11 17402052695545972894
23557571 272 18270690762034771086
257057 1 18411130303691419082
2748010 2 18410854356442944610
3071541 12 18194687200915679585
3071541 158 18262234546606093191
3091708 16 9283570856853071506
458136 41 17542527358089074123
6338986 31 18412537713066943295
6992083 37 18128555777167656923
7364860 26 18196933494370288353
81228 2 18191874422417294866
84936 182 17769940409109090185

> <PUBCHEM_SHAPE_MULTIPOLES>
289.96
4.91
3.65
0.84
4.6
1.98
0.05
-3.25
1.23
-3.24
0.19
0.24
0.29
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.003

> <PUBCHEM_SHAPE_VOLUME>
164

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$