8375596
  -OEChem-04192400133D

 50 53  0     0  0  0  0  0  0999 V2000
    4.3617    0.4605    1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856    1.6751   -0.4723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925    1.7311    1.2553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424    0.6421    0.4764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -1.2301   -0.6429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456    0.2225    0.6337 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    0.8917    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    2.3172   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    1.0319    1.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    1.9308    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695    1.8455   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    3.1842   -1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    0.0786    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    0.3647    2.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894    2.3798    1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399    2.6636   -2.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686    3.3501   -2.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -1.3431    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216   -1.8550   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833   -2.0748    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508   -3.1800   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125   -3.3997    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962   -3.9522   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -0.1567    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911   -1.9753   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3846   -0.5673    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663   -1.6894   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634   -3.1686   -1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7245   -0.1774    0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.3097   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    3.7038   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    0.2932    3.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763    0.9116    3.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -0.6481    2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987    3.2850    2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    2.8273   -3.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    4.0048   -3.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -1.2884   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666   -1.6724    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818   -3.6106   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -4.0014    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190   -4.9839   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    0.3270    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1187   -2.3055   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387   -3.0818   -2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -3.2650   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637   -4.0818   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6583    0.7293    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4158    0.0212   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1343   -0.9763    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4 24  1  0  0  0  0
  4 43  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  2  0  0  0  0
  6 24  2  0  0  0  0
  6 26  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 30  1  0  0  0  0
 12 17  2  0  0  0  0
 12 31  1  0  0  0  0
 13 18  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8375596

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.57
10 -0.09
11 -0.18
12 -0.11
13 0.57
14 0.18
15 0.48
16 -0.15
17 -0.15
18 0.09
19 -0.15
2 0.33
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.72
25 0.17
26 0.17
27 -0.15
28 0.14
29 0.14
3 -0.49
30 0.15
31 0.15
35 0.06
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.46
40 0.15
41 0.15
42 0.15
43 0.4
44 0.15
5 -0.62
6 -0.62
7 -0.24
8 -0.2
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 cation
1 3 acceptor
1 4 donor
1 5 acceptor
4 4 5 6 24 cation
5 2 7 8 9 10 rings
6 18 19 20 21 22 23 rings
6 2 8 11 12 16 17 rings
6 5 6 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_CONFORMER_ID>
007FCD2C00000002

> <PUBCHEM_MMFF94_ENERGY>
96.4511

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.847

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18198635345550459046
10928967 22 17769101486190735303
11059048 146 17905897233517911055
11069576 57 18339639052699668286
11477941 20 17319610902454921390
11796584 16 17631743784724891861
12403259 327 17132108065700829145
13149001 5 17023770994535448368
13257819 101 15286771428769318868
13583140 156 17273672296859620320
13692115 46 17328047377068837149
14114206 34 16445051703630534452
14863182 85 18268143335253151904
15250474 111 18126278877818853551
1813 80 18187366484741131832
19141452 34 17907866102228850064
20775530 9 18268983202859330062
21304303 282 16603507147879873940
238 59 17460322276364564089
25222932 49 17273403096534917991
26353 1 17822296717313640828
338550 245 18411983564002216643
340366 18 18190185573011315677
404807 78 16888357582101064035
4280585 95 18042964281613400210
4435113 14 17318740436996292011
46194498 28 17821728368564995477
463206 1 18271241728913612779
469060 322 17973173829065410910
474144 1 18339653329339908239
5081480 168 17022618685133022773
57035037 87 14345798280081839508
57527293 21 17899979323398889746
57527573 199 16042498940139186024
66674814 147 18334010579948001706

> <PUBCHEM_SHAPE_MULTIPOLES>
566.03
11.19
4.91
2.1
16.58
1.62
-0.24
10.37
0.75
-4.37
-3.08
-0.68
-1.68
-2.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1248.211

> <PUBCHEM_SHAPE_VOLUME>
305.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$