6437467
 OpenBabel05082101313D

 44 44  0  0  1  0  0  0  0  0999 V2000
   -3.1850    0.3398    0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984    1.2448    1.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    0.6216   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -0.7149   -0.3141 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9702    1.7052    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -1.0812    0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    1.2860    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    0.3860   -1.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889    1.1315   -1.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663   -0.1659    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -0.6964    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129   -2.5273    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892   -1.0313   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438   -0.9751    0.3479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2729   -1.4917   -1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252   -1.9825   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381    1.3414    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531    2.6101   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -1.5221   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.9318    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.6461   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224    1.8944    1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    1.5073    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    1.3183   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274   -0.0029   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137   -0.3358   -2.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    2.0804   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    0.4489   -2.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    1.3466   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741   -0.4727    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -0.4082    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -2.8518    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707   -2.7096    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -3.1560    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -1.2057    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -1.5355   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632   -2.5116   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985   -0.8322   -2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037   -1.7365   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616   -1.9535    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -3.0066   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092    3.0543    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    2.4103   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    3.3106    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  6  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6437467

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
42
60
67
55
95
65
49
103
58
64
117
115
130
69
40
106
54
108
32
110
28
97
85
102
126
22
24
91
48
124
122
127
93
34
35
20
104
116
66
105
100
17
47
46
82
114
70
29
78
45
13
107
89
125
118
94
10
128
68
133
99
86
43
92
98
5
56
75
81
121
36
84
129
90
87
112
120
123
41
27
50
113
76
71
74
9
52
80
7
44
30
72
111
37
57
31
88
109
51
77
39
33
83
96
131
8
19
11
132
1
63
12
79
3
119
101
18
59
15
53
73
14
23
61
38
16
21
26
62
4
25
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.29
11 -0.29
12 0.14
13 -0.28
14 0.42
15 0.14
17 0.66
18 0.06
2 -0.57
30 0.15
31 0.15
4 0.28
6 -0.28
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 2 acceptor
3 3 8 9 hydrophobe
6 3 4 5 6 7 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00623A5B0000003C

>  <PUBCHEM_MMFF94_ENERGY>
44.6043

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 17679029201157780896
11471102 22 16805871996466938716
11578080 2 18048280548940538749
12077114 3 18130775725055533736
12202030 40 14490484100805444801
13296909 8 18270382954091043201
13538477 17 18410578409237077271
13583140 156 15911037718298709042
13693222 7 18341343205602279777
14178342 30 18187355537012276890
14251745 187 16556239795572509496
14787075 74 17185043202537581959
15375462 478 18338790221370486359
15775835 57 18337972107320514177
15852999 172 17770211662000033375
16945 1 18336269058150390759
1813 80 17532937095961040962
18186145 218 17273987852084942553
18522853 303 18059292170602913732
18981168 100 17632863005414211876
192875 21 17967806206334175369
20559304 39 18408324405904618210
21486144 27 15410619241241960143
21524375 3 18049165467322996913
22802520 49 16701201697453057865
22907989 373 11810770979008429922
23419403 2 16177542813493619930
23557571 272 17560802181856295923
23559900 14 17846506906547023174
23598291 2 18260835856072890583
3797600 57 17392227373825229891
576247 118 16009884805350554150
6049 1 17489322879062498791
6992083 37 18118120277679742259
7097593 13 18189895301551108395

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
5.86
2.5
1.74
1.74
0.06
0.63
-0.17
-1.18
0.85
-0.39
-0.81
0.2
-1.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
716.436

>  <PUBCHEM_SHAPE_VOLUME>
211.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
