62329385
  -OEChem-05042412173D

 40 41  0     0  0  0  0  0  0999 V2000
   -5.1452   -0.3075    0.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -2.1736    0.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746    0.0721    0.1446 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294    1.1218    0.3590 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    0.7117   -0.3528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099    0.7451   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2515    0.1868   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -0.0229    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -0.2141    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -1.2759    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    1.1343    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -1.3715    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790    1.0389    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -0.5482   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -0.9708    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1172    1.2513   -1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -1.3705   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161    0.2954   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551    0.6773    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904   -0.9480   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280    1.9684    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4076    1.1648   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603    1.5348    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0901   -0.6403   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7761   -0.2463    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -2.2167    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    2.1173    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -2.3497    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7442    1.9638    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    1.0260    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0759    0.8236   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6292    1.6669   -2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3200    2.0710   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -2.3406   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    1.3670    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296   -1.5851   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    0.1954   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9742    2.0519    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187    2.8008   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    2.0724   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62329385

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.09
15 0.54
17 -0.15
18 0.41
19 0.16
2 -0.57
20 -0.15
21 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.37
34 0.15
35 0.15
36 0.15
37 0.4
4 -0.62
5 -0.87
6 0.28
8 0.12
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_CONFORMER_ID>
03B7122900000001

> <PUBCHEM_MMFF94_ENERGY>
73.2349

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040436620382183376
10835480 77 18411420626295380905
10968037 39 18342177774262695915
11315181 36 18131636707970659393
12236239 1 17131558258072981371
125118 31 17676210177692831508
12616971 3 15574721343340433574
12838862 33 18338782490271325288
13533116 47 17988925513785091306
13668630 136 13398633852719106709
14123256 10 18272088297148008501
14729087 3 17676202460364184717
15048467 5 18187082854096825527
15183329 4 17917713483233428137
15716309 27 8646765599941218961
18335252 98 18341337777307339299
195137 175 17846502492407878593
20157964 124 18342178856388960174
20281389 69 17894628132369379941
20554085 129 17749380481808542248
20645477 70 17846226488818537438
21150785 3 16917348147322797021
221357 26 17988925548366213776
22224240 67 17895192224863197370
23035841 295 12823291304574386565
23081809 10 16917075412641684499
23402655 69 17988929972715037862
23559900 14 18342453785698388049
246663 6 12607404408094569189
300161 21 18114180834891778699
3009799 131 18186519887364754141
33532 11 10735882763522759508
34797466 226 17632305570721083716
3545911 37 18413393141987552656
4073 2 18260554458558877778
4325135 7 18131632283247204060
465052 167 7853580102371324920
5104073 3 18261963929243501466
54039377 194 17631724003013109703

> <PUBCHEM_SHAPE_MULTIPOLES>
405.49
20.83
1.68
0.8
11.25
0.12
-0.1
-10.49
-5.41
-1.34
0
0.47
-0.03
1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
849.784

> <PUBCHEM_SHAPE_VOLUME>
227.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$