3233769
  -OEChem-04252422203D

 37 39  0     0  0  0  0  0  0999 V2000
   -0.4031   -0.8512   -0.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511   -2.7913   -0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505   -2.6077   -0.1681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408    0.3749   -1.2125 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    0.8199   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -0.6270   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    1.5779    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -1.4446   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -1.6189    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    1.4531   -1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288   -0.7454    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    2.9692    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -1.2665   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    0.9347    2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489    2.8445   -1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    3.6026   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -0.2747    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -0.4054   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -3.2989   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869    0.5309    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372    0.8239   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -2.3241   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013   -2.2303    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    0.1127    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    0.8785   -2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870    3.5761    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432   -0.7167   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    0.2787    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    0.3586    2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    1.6785    3.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    3.3376   -2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176    4.6859   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981   -0.5203    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617   -0.7491   -2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818   -4.3782   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9248    0.9179    2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9208    1.4485   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  2  8  2  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  2  0  0  0  0
  4 18  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3233769

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
46
41
23
7
10
43
21
45
38
5
44
20
48
28
37
8
4
47
36
40
2
32
42
6
22
33
18
24
31
9
12
3
34
27
35
19
11
14
25
13
16
26
15
17
29
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.87
10 -0.15
11 -0.14
12 -0.15
13 0.16
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 0.47
2 -0.62
20 -0.15
21 0.16
24 0.4
25 0.15
26 0.15
27 0.15
3 -0.62
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.62
7 -0.14
8 0.41
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 4 acceptor
3 1 2 8 cation
3 2 3 19 cation
6 2 3 6 8 13 19 rings
6 4 11 17 18 20 21 rings
6 5 7 10 12 15 16 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>
3

> <PUBCHEM_CONFORMER_ID>
003157E900000001

> <PUBCHEM_MMFF94_ENERGY>
74.0258

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.657

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17616573920995112952
10382601 240 17532645931121437684
11421498 54 12901831566770459103
11582403 64 15910207732932114240
12156800 1 17107029059905974568
12422481 6 17971164111073468296
12788726 201 17829329086543426346
13134695 92 18340201882478413854
13294875 104 18129945710241794248
13965767 371 18044640121543431900
14713325 29 16669963756728768028
14866123 147 16317523520338696907
151778 21 18263381328855126669
15420108 30 18057297657191090706
1601671 61 18408602587305921060
18335252 114 17978780226593103069
20671657 1 18341335569240007359
21641784 216 17901693483232787438
21860390 5 18271813371643198615
22289505 5 18191300486011409543
2255824 54 18413112774790988822
22749437 52 18267295611835635001
23419403 2 17483359012577925554
23559900 14 18408602548551391507
283562 15 17904768769858672066
350125 39 18049172356044708442
474 4 18339354270919743011
49207404 50 18043543908982769867
550186 7 16685148080854648340
5895379 119 15482124773062963587
6669772 16 9078817603491728490
7471813 234 17988350465108672681
7808743 9 17328030278567037244
81228 2 17616264585003753658
84936 182 18200314466776950008
9971528 1 18201153244120746418
9981440 41 17980468289381770355

> <PUBCHEM_SHAPE_MULTIPOLES>
412.25
8.02
3.94
1.45
13.42
0.19
-0.38
0.94
-0.03
-5.33
0.51
-0.1
0.9
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
899.327

> <PUBCHEM_SHAPE_VOLUME>
218.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$