6437178
 OpenBabel05082101313D

 53 54  0  0  0  0  0  0  0  0999 V2000
   -4.0385    2.1502   -0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960    0.5316   -2.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -0.7004    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -2.2720   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -1.2193   -1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253   -2.0311   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    0.2112   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616   -3.1002   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    0.4476    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3504   -2.8476   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    0.8964    1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    0.1966    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093    1.2302    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826    0.2461    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    2.5316    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838   -0.8069    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325   -0.0535   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316    0.5635    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343    2.8488    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186   -1.6808    1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074    1.8646    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2156   -0.1744    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -1.8016    2.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4502   -1.0485    1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165    0.8671   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696    3.1511   -1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -2.2801   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637   -3.2622   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -1.4972   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -1.2514   -2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412   -2.0737   -2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330   -1.0421   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796    0.5120   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    0.8870   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -4.0915   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260   -3.1120    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421   -1.8633   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284   -3.5989   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   -2.9116   -1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194    1.0388    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769    0.7938    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -0.7636    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    3.3094    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939   -0.1919    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    3.8623    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -2.2731    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    2.1133    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0440    0.4028    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846   -2.4824    2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4495   -1.1434    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    3.2053   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107    2.9320   -2.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641    4.1149   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 25  2  0  0  0  0
  3 12  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  2  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  2  0  0  0  0
 17 25  1  0  0  0  0
 18 21  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437178

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
78
109
98
59
63
93
96
16
51
110
80
46
53
21
57
76
26
27
70
82
4
112
8
105
111
35
74
113
107
43
68
86
61
97
15
90
66
116
33
115
31
50
83
49
12
40
88
120
7
3
29
17
92
36
64
106
55
75
13
5
56
119
22
85
91
102
118
99
100
67
72
41
30
58
25
28
44
101
24
38
23
71
18
117
84
62
108
81
60
52
19
95
32
89
42
94
87
77
73
45
54
2
39
11
20
37
14
103
48
114
104
65
34
10
69
6
79
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
11 -0.18
12 0.38
13 0.03
14 -0.15
15 -0.15
16 0.18
17 0.09
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.63
26 0.28
3 -0.63
40 0.15
41 0.06
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
50 0.15
7 0.14
9 -0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
3 4 6 8 hydrophobe
3 5 7 9 hydrophobe
6 13 14 15 18 19 21 rings
6 16 17 20 22 23 24 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0062393A0000004E

>  <PUBCHEM_MMFF94_ENERGY>
68.7492

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.535

>  <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 18117843424657996516
11370993 144 18412268311622785345
11545043 162 18187089403500387446
11578080 2 18335710394495398341
12107183 9 17317296455282983273
12236239 1 16128664062972634323
12616971 3 16988563467982530470
13383668 1 18116139142838254931
13583140 156 18410003372981674529
14341114 176 17894909689114305001
14910302 57 18187655708398318883
17349148 13 16559026078000719326
17913733 40 18130785706944482762
1813 80 13623794017488225730
18222031 100 13407059427945670376
20567600 75 18409448072639430950
20645477 70 18413386540775916770
21033648 29 18410567358043339171
21033650 10 17023757705801210200
22182313 1 18408325471198815583
23557571 272 18113337526853571101
23559900 14 18267018367338335970
244849 19 18335699403710933231
25147074 1 17275097358001636943
460360 51 18338243652380361544
469060 322 18052810640426935503
5104073 3 18129125410449465547
59755656 520 17203054109133014524
8272917 22 18273220820015702106
9995097 60 18411702079786647200

>  <PUBCHEM_SHAPE_MULTIPOLES>
518.35
13.65
3.46
1.9
1.43
0.02
0.33
0.79
-3.34
-3.88
1.01
1.87
-0.16
4.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1074.503

>  <PUBCHEM_SHAPE_VOLUME>
295.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
