53232474
  -OEChem-06282408393D

 58 61  0     1  0  0  0  0  0999 V2000
   -5.3861   -1.2196    0.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    4.3926    1.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265   -2.1941    1.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008   -1.2441   -0.2603 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.0783    0.3421   -0.3042 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748    2.8013    0.2521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    0.7338   -0.4961 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -0.2917   -1.3262 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6549    1.0691   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    1.5244   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782    0.8549   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -1.1169   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    1.1529   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -0.3538   -2.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    1.8948   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -1.1116    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    3.2020    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -2.2846   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4788    0.2050    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406   -1.6805    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    3.6005    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660    3.2950    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    2.3653    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593   -2.3501    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    4.0471    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -2.7858    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -2.8184   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -3.8210    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486   -3.8536   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -4.3550    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -0.4795   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767    1.9436   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5115    0.5768   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   -1.5002   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -1.4416    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -0.2409   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -1.3297   -2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    0.4043   -3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084    1.6382   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187   -0.9278    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -0.2552    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4607    0.4973   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4253    0.5155    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682   -1.3949    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371   -2.7739    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    4.5780    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613    2.7181    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -3.2600    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730   -2.4996   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    5.0159    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740    3.5454    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245    4.2417   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475   -2.3883    2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885   -2.4892   -2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -4.2085    2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -4.2748   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -5.1607    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634   -2.9960    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 22  2  0  0  0  0
  3 24  1  0  0  0  0
  3 58  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 11 19  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 20  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 23  2  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 24  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53232474

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.56
10 0.5
11 0.37
12 0.37
13 0.27
15 -0.15
16 0.37
17 -0.14
18 0.1
19 0.28
2 -0.57
20 0.28
21 -0.04
22 0.62
23 -0.14
24 0.28
25 0.14
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
39 0.15
4 -0.84
46 0.15
47 0.15
5 -0.84
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.4
6 -0.23
7 -0.62
8 0.51
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 cation
1 5 cation
6 1 5 11 12 19 20 rings
6 18 26 27 28 29 30 rings
6 6 7 10 13 22 23 rings
6 6 9 10 15 17 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
032C435A00000002

> <PUBCHEM_MMFF94_ENERGY>
107.8592

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.779

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18338793417269915861
108634 29 17978803624487799974
1100329 8 18409441514124565418
11014199 57 17617100205325119635
12553582 1 18124611794462136973
12788726 201 18340222816465415350
13122387 1 18266180715555902915
13140716 1 18410860949555522977
13402501 40 17834965543776042947
14081887 123 17546435688302971522
14178342 30 18052257293497927008
14223421 5 17114938895623072514
14725015 67 18260824882922196523
14955137 171 18337951178156221798
15927050 60 18195244653326968246
20028762 73 18343295951181083319
21197605 99 17116645891752914975
21421861 104 18340499871826365569
21796203 349 17976861672494693240
23559900 14 18265882588996520321
392239 28 18339633447999526938
463206 1 18410572899353498087
5265222 85 17469332886119198860
7097593 13 17834125143146235065
9896288 288 17838607861185587466

> <PUBCHEM_SHAPE_MULTIPOLES>
579.85
8.1
6.67
1.26
6.48
0.23
-0.28
-0.64
0.3
-3.01
2.32
-0.78
0.67
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1245.681

> <PUBCHEM_SHAPE_VOLUME>
319.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
