61510392
  -OEChem-04262421473D

 47 47  0     1  0  0  0  0  0999 V2000
    0.4263    1.9079    0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337   -2.5582   -0.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920   -0.0659   -0.0587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5525    0.3649   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -0.4110   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569   -0.5786   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    0.5329   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0718    0.1976    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -0.2183   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3092   -0.7025   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224    0.6884   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6149    0.0581    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    0.4075   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007   -0.4796   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829   -1.9556   -0.1449 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2564    1.7808    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    0.0064   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233   -2.6215    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5633    2.2670    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6388    1.3797    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807    0.9585    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092    1.0683   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947   -0.9903   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872   -1.1263    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440   -1.1589   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6906   -1.2936    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875    1.1323    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704    1.2402   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1399    0.9096   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0690    0.7899    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -0.9119    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -0.8117   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3441   -1.2614   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2256   -1.4426    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6305    0.5955    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4631   -0.6334    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7518    0.7852   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664   -1.0718   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -2.1951   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833    2.5343    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646   -0.6614   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673   -2.4915    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666   -3.7006    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -2.2087    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    3.3361    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562    1.7584    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -3.5139   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 47  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61510392

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
80
69
53
43
52
84
16
27
51
85
65
61
83
34
47
64
86
46
5
32
76
10
66
35
31
18
72
71
62
81
15
41
39
29
22
13
59
60
25
24
26
37
36
2
78
9
75
77
50
4
8
56
79
55
12
74
23
82
11
28
33
21
45
70
49
20
73
67
42
19
48
14
40
3
54
7
44
57
63
17
30
58
68
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
11 0.57
13 0.12
14 -0.14
15 0.42
16 -0.15
17 -0.15
19 -0.15
2 -0.68
20 -0.15
3 -0.55
38 0.37
40 0.15
41 0.15
45 0.15
46 0.15
47 0.4
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 2 donor
1 3 donor
6 13 14 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03AA92F800000001

> <PUBCHEM_MMFF94_ENERGY>
35.6476

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18130788975942121975
10411042 1 18123189005758954086
11719270 70 17561366158713382359
12107183 9 17766003796282334704
13073987 5 18411417280948809209
13533116 47 18343300361932121555
13617811 41 16008750195598351183
13685833 64 18334576837299760757
14170010 4 18334013925801143869
14251764 18 18131917066319338745
14251764 46 16845294955478751916
14933364 13 18408885144699059245
15183329 4 18273217495874415473
15510794 2 18187085075613425699
16120349 18 18339076099058284821
17492 89 18197779891202339422
17844677 252 18336550421500468165
19427546 62 18190744335524194560
20157964 124 18409449197678093962
20281389 69 18272932726763796961
20645477 70 18411418380744955358
21267235 1 18342178826587738406
21344244 78 18129930192788744240
220451 1 17989202677062477983
22224240 67 12607401088565105197
22956985 138 16484184396236562606
23081809 10 17846495942255177925
239999 70 18412548700357995830
255183 451 18128546968696518542
28498 318 18411135815241937127
33824 294 18408319991601196114
34797466 226 16660368090676821295
4073 2 18115873065160310707
42630746 31 18408884040839554306
465052 167 18272653411665006550
5104073 3 18269830930814414080
6025842 7 18412266151544086902
67123 10 18412262874985193271
8209 1 18412826906663991037

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
23.97
2.2
0.72
64.8
0.85
0.05
2.38
0.45
-5.55
0.2
-0.41
0.28
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.974

> <PUBCHEM_SHAPE_VOLUME>
235.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$