5758422
  -OEChem-04252404123D

 30 31  0     0  0  0  0  0  0999 V2000
   -4.9710    0.8883   -1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748   -3.2470    0.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    2.2871   -0.0704 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3017    2.6366   -0.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3818   -0.5116   -0.6545 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8575   -1.5425   -1.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -1.5462    0.7242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415   -1.1888   -0.2296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    1.9260   -0.4105 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1823   -0.7656   -0.9213 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9456   -0.2423    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    0.5772   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    0.1827    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    0.0910    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193   -0.0979    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734    0.1377   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -2.0786    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -0.4215   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553    1.0461    1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609   -0.1551   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    1.3123    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    0.7119    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    0.4181    1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -2.1571    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.4810   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -1.0954   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583   -1.5457   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    1.5484    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592    1.9908    2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    0.9438    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
M  CHG  4   3  -1   5  -1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
5758422

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
4
1
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.91
11 0.11
12 0.22
13 0.03
14 -0.15
15 -0.18
16 0.62
17 0.69
18 -0.15
19 -0.15
2 -0.57
20 0.13
21 -0.15
22 -0.15
23 0.15
24 0.37
25 0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.52
30 0.15
4 -0.52
5 -0.52
6 -0.52
7 -0.54
8 -0.49
9 0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
1 8 donor
6 13 18 19 20 21 22 rings
6 7 8 11 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0057DDD600000002

> <PUBCHEM_MMFF94_ENERGY>
80.9815

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.129

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18260835899096020561
11089746 13 16660364805612350132
11370993 144 17846506941196931435
11796584 16 18264772061321053050
12236239 1 16660640743848708360
12390115 104 18267302020365288233
12403259 415 18272086106524933192
12616971 3 15864058867460510368
12916754 54 18341900743749156881
13583140 156 18202280299431625998
14573314 32 18410292489185220406
14910302 57 18261386681686953046
15880784 105 17131542946867992567
15961568 22 18042400421375715724
17844677 252 18334579070387725968
17870717 6 18410299094613040407
19489759 90 18333448729447425130
200 152 16773793684175123209
20645477 56 18335138640455027865
20645477 70 17561362864446585294
21033648 29 17988627606495439960
21033650 10 17968669203067366416
21065201 7 18335976523843760026
21267235 1 18261115227259340371
21682296 61 17203059461190059318
221357 26 18059850632437317144
221490 88 18201440302892240472
22393880 68 18410853244305371482
22943178 12 18272364291551277520
2297311 6 18334862740213836235
23402539 116 18114732823967042427
23557571 272 18413110541455506701
23559900 14 18411132550170331080
314194 84 16988847151374187286
3268164 11 18114731694622823877
5104073 3 17989208136024109490
5281201 14 18343584053639919144
542803 24 16587739832771071176
543368 44 16370735871575114790
59755656 215 18410291380820388071
59755656 520 18198070170867587401
7495541 125 18131355241446771928
9709674 26 18341606044721011873

> <PUBCHEM_SHAPE_MULTIPOLES>
397.61
12.76
2.29
1.24
8.37
0.33
0.01
3.57
3.51
-3
0.05
1.03
-0.03
2.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.953

> <PUBCHEM_SHAPE_VOLUME>
214.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$