132392827
  -OEChem-06142410133D

 42 44  0     0  0  0  0  0  0999 V2000
    1.0521    2.8890   -1.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990   -2.5304    0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977   -2.3836    0.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805    1.0048    1.1013 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306    0.9166    2.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    2.3114    0.3050 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894    0.4697    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    1.3643   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851   -0.9992    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742    1.4085    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205   -1.4255   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    2.2866   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    3.0676   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666    2.2616   -1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    1.0324   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -2.8670   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011   -0.1794   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186   -1.2754   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3789    1.1181   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2741   -1.1915    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815   -0.0071    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -3.2271    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -4.0446   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814    2.3830   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142    1.0313   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957   -1.5527    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -1.2964    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    1.7920    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442    0.4012    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840   -1.1711   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346   -0.8745   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505    3.9665   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657    3.3861    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517    2.9005   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    1.9617   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    1.7725    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.2642   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146    2.0642   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9702    0.0548    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805   -3.6449    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067   -4.0506    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609   -5.0893   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 23  3  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132392827

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
62
8
23
48
56
10
31
9
7
79
16
30
78
51
37
19
60
52
11
17
3
57
34
59
67
21
28
71
42
65
35
32
76
39
49
73
70
4
80
38
64
13
14
54
55
74
47
25
6
36
44
5
50
63
69
68
27
45
72
2
26
20
77
53
58
33
15
12
22
41
29
40
61
18
66
75
46
43
81

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.06
11 0.2
12 0.57
13 0.3
14 0.14
15 -0.14
16 -0.2
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 0.08
21 -0.15
22 0.56
23 -0.18
3 -0.36
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.21
42 0.18
5 -0.21
6 -0.73
7 0.23
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 6 donor
5 2 3 18 20 22 rings
6 15 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
6

> <PUBCHEM_CONFORMER_ID>
07E4277B00000001

> <PUBCHEM_MMFF94_ENERGY>
35.4193

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.676

> <PUBCHEM_SHAPE_FINGERPRINT>
11186622 123 18261670364219221338
11370993 144 18059853930892975433
11796584 16 18187071841458456353
12596602 18 16056311864163934922
13255334 9 18410292472047523060
13402501 40 18269839726770305438
13551218 46 18342176653007238973
1361 87 18126011464301176870
13911882 115 18342735222341983696
14251757 17 18340204090302808530
14866123 147 17981615870769274065
15352361 1 18262795293352236745
17909252 39 18342186535964773114
17913733 40 17273670184183616194
1813 80 17385442137220047381
21315759 227 18115295795511572062
23379529 103 18337397041395817068
23424784 1240 18340772550920868434
23559900 14 18338797810704156228
3089732 80 18340492162386208974
316301 35 18265893563043961698
325973 47 17403178093042804382
5365585 94 18337677420792091070
56633871 153 18339653316998376715
613672 6 18336811057221953812
6823239 73 18340487768940568210
9709674 26 18341041922489679028

> <PUBCHEM_SHAPE_MULTIPOLES>
440.78
13.2
4.65
1.23
6.48
2.64
-0.11
8.42
-1.74
0.96
1.08
1.1
-0.03
3.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.388

> <PUBCHEM_SHAPE_VOLUME>
248.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
