52908106
  -OEChem-07212422513D

 31 32  0     1  0  0  0  0  0999 V2000
    3.1605    2.3856   -0.3182 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    0.1047   -1.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -0.4987    1.0088 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.5665   -1.2005    0.0714 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    0.6542    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012    1.7457    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417   -0.3527    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    0.9330    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -1.7681    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -2.1676    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -1.2782   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332    1.3238   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459   -0.9024   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    0.3897   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676   -0.1305   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821    0.7620   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    0.3747    2.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391    1.0084    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596    2.2735    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182    2.4586    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701   -1.6894    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274   -2.5494    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -2.3050   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -3.1185    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841   -2.2817   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316    2.3264   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533   -1.6181   -1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799    0.6642   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -1.3115    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    0.8034   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457    0.4229   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52908106

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
28
21
11
31
19
12
24
8
13
17
36
22
14
3
35
27
34
10
29
20
32
2
7
4
37
18
25
26
23
30
6
15
33
5
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.29
10 0.3
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.57
16 0.35
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.84
4 -0.73
5 0.37
6 0.14
7 0.1
8 -0.14
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 4 donor
5 3 5 6 7 8 rings
6 7 8 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>
2

> <PUBCHEM_CONFORMER_ID>
0327504A00000001

> <PUBCHEM_MMFF94_ENERGY>
41.3742

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.462

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17561359586917143773
12202030 40 15123224365041247270
12400797 292 18342458114761411532
12892183 10 11530480055935034572
13571099 52 16515401863162708171
14115302 16 18128523869597359435
14250199 8 18337962177403273910
15775835 57 18334584503315419428
15852999 172 17749111136093631930
16945 1 18341616979660255387
18186145 218 18335991925527969884
192875 21 18411133624386908768
19765921 60 18259980500398002691
19766037 51 15267066968643379068
20645476 183 18267015073204129583
20711985 344 16772678702312478667
20820808 20 18260259742091894091
20871999 31 17918270970120304805
21639500 275 18186804638768203378
21731516 1 12103298040479651484
21947302 44 16733271140289306114
228727 97 18272377459625536331
23382010 3 18338227288280273642
23419403 2 16765644366273476034
23557571 272 17131543934631369074
23559900 14 17415261855245044722
2748010 2 17187255403037563419
3323516 105 17915174848065572097
353137 74 18341899601324642729
474 4 17676492752080611621
5262128 65 17774184339192634628
526903 126 18339365291505475488
576247 118 16200431381635462163
6992083 37 17260752841463779810
7832392 63 17613997395968617500
81228 2 16127253256484130307
84936 182 18334853896813013184
9981440 41 18120087536463826080

> <PUBCHEM_SHAPE_MULTIPOLES>
315.31
5.78
2.21
1.53
1.06
0.04
0.34
1.87
-3.14
1.11
0.39
-0.12
0.09
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.181

> <PUBCHEM_SHAPE_VOLUME>
182.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
