107068
 OpenBabel05082101313D

 36 38  0  0  1  0  0  0  0  0999 V2000
   -1.5114    0.5173   -0.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -1.2719    1.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723    1.0909   -0.2597 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3058   -0.9341   -1.1736 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1824    0.6107    0.3859 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6474   -0.4894   -0.5814 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8768    0.4707   -1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163    0.1786    0.3741 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1974   -1.2300   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    1.3009    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487   -1.0296    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052    0.0208    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -0.2979    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452    0.1795   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768   -0.7414    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    1.6247    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    2.1587   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -1.6897   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909    0.1829    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -0.0788   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.9514   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    0.4675   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245    0.2418    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -1.7644   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -1.8567    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    1.8882    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    1.9115   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -2.0312    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -0.0319    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528    0.1107   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9254   -0.4361   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1033   -0.7295    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811   -1.7768   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950    1.9566   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618    2.3033   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466    1.7363    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  1  0  0  0
  6 11  1  0  0  0  0
  6 20  1  6  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  1  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107068

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 -0.29
12 -0.29
13 0.66
14 0.06
2 -0.57
28 0.15
29 0.15
6 0.14
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 14 15 16 hydrophobe
5 5 6 10 11 12 rings
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
0001A23C00000032

>  <PUBCHEM_MMFF94_ENERGY>
88.283

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.351

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 16515407369410995628
10219947 1 17989208152992818596
10498660 4 12175352357368290787
10646746 165 18340768130924708593
11543360 7 10663813100641949688
12119455 92 17489581255995164044
12251169 10 18343014519585587386
124424 183 16370725933200152429
12616999 72 8286197280040573720
12670546 56 17822280280283738585
128620 24 14836405835060702289
13675066 3 18260832604877326747
13922767 16 18343018887098004440
14004511 7 17676489436803448857
14115302 16 17385450946472050091
15375358 24 18272370854276999823
16945 1 17704077287430000078
17834072 14 18341895173408630321
1813 80 15574992815528079422
18175812 5 18410009944545388132
18186145 218 17632312150225690207
19784866 140 12757419511114110048
19784866 240 12396841265771052736
200 152 17489863826452363497
20279233 1 18342183271377931027
20281475 54 11097845294142310608
20339313 130 13623534549575793182
204376 136 17203324550333440950
20645477 70 18059577945011004782
20871999 31 9799396841509468945
21501925 9 18334015020595297909
21637258 2 16515951585423986474
22094290 60 10087647009049594875
22854114 59 18060416919521746456
23402539 116 18334565846520726597
23402655 69 17346597444036345825
23557571 272 18131362886198746277
23559900 14 18270401581807564358
296302 2 18272933833973542729
351380 180 18341607122947772257
4047638 21 11815895669708881474
42 15 18113616776715150875
474 4 15122924318884470706
5104073 3 18413109433601462169
522135 26 12107783012554219082
542803 24 16056884632787043971
57812782 119 18410575084668373202
69090 78 18272647974141437959
7495541 125 16844719967101317115
74978 22 16154284930204634129
81228 2 18122084021345895409
9709674 26 18341620299934134967

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
8.94
1.37
1.07
6.37
0.16
0.28
0.46
-2.11
0.15
-0.07
-0.42
-0.06
0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
681.786

>  <PUBCHEM_SHAPE_VOLUME>
182.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
