60999
 OpenBabel05082101303D

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.7528   -1.7581    0.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381   -0.7452   -1.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -0.2237    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612    0.0735    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -0.6383   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258   -1.9590    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992   -0.9180    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655    1.1808    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -0.7559   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    0.1410   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -0.2058    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408    1.4586    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070   -0.4782   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    1.3686   -1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    1.0218    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114    0.6291   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    1.8089   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834    0.6961    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107   -0.8628    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965   -2.4441   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -2.6532    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324    1.8335    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -1.6502   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -0.2031   -2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971   -0.8099    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8897    2.3200    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6559   -1.1291   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    1.9748   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    1.3647    1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9053    0.8439   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439    2.7631   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
60999

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.2
30 0.15
31 0.15
4 -0.14
5 -0.14
6 0.42
7 0.66
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 4 8 9 12 13 16 rings
6 5 10 11 14 15 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000EE470000003E

>  <PUBCHEM_MMFF94_ENERGY>
49.9943

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17632580435284293897
11140007 195 14056990595199480504
11543360 7 17346883355476643199
12173636 292 18059009480751825525
12616999 72 13830131702614795652
12633257 1 16588298436645194912
12670546 177 16271918354860996069
128620 24 17418093230407787583
13464513 79 8646772197048220872
13583140 156 16443629102961056689
13675066 3 13984658157292612747
14251764 75 17681293353198047460
14252887 29 9583514292200933582
14420673 8 11386904650538031025
15188451 53 13479420534580157249
15239154 128 18341896247387935009
15239191 94 10015583891462093593
15342168 16 18187089485114978253
15885798 251 11025793193499436215
17959699 21 18338233752807772161
18186145 218 18113625538485708627
193927 3 8718827617194451849
20281475 54 9943804473897563665
20291156 8 9223236238716168830
20645477 70 10807924955722924672
21503847 285 18334299725899092054
22079108 93 17968110698694857545
22854114 59 18040433291302260111
22950370 63 9871476443012244224
23227448 37 17272837951774385696
235170 7 15985110703632243873
23557571 272 16845573097655552928
23559900 14 17129867114922189031
23590187 173 18341891887785035624
23596394 208 14907901543985978965
2838139 119 17130125728384244728
328317 168 18341049700295481504
3323516 105 12823293498532593581
3472631 163 18059297561462648869
34797466 226 16773797043256669641
351380 180 17385715894266938877
42 15 12901549031163367083
4409770 3 16031274442665024070
465052 167 9367341570058605217
474 4 18259988184052147472
4990 188 15410892959359755379
5281201 14 14764352630252621392
5924683 9 15430329095767072489
6328613 192 18187936127377460452
633830 44 18410018710368125407
67856867 119 18270952462713090554
88748 71 12030695127208415316
94968 8 11024108746375977588
960060 61 12751236999648087585
9971528 1 18335980857877510202

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
10.38
1.74
1.22
4.5
0.04
-0.11
-4.8
-0.46
-0.94
0.06
-0.32
-0.14
-0.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
720.899

>  <PUBCHEM_SHAPE_VOLUME>
186.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
