88735
 OpenBabel05082101313D

 47 47  0  0  1  0  0  0  0  0999 V2000
    2.0708   -0.5474   -0.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307   -0.2837   -0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949    1.0166    2.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    1.8068   -1.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954    2.1597   -0.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968   -2.7977   -0.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726   -3.1172   -1.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760   -2.3115    1.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    0.2370    2.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624    2.4115    0.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432    2.1840   -1.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897    1.5764    0.8312 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8966    0.9628   -0.2434 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5084    1.3302    0.5356 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4809   -0.4587   -0.6600 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2480   -0.1372    0.1893 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9446   -1.5433    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -1.7514   -0.8100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4435   -1.6337   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -1.3885    0.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6628    0.0398    0.8927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9204    1.1365   -0.1602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3230    1.1089   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    2.6559    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    0.9610    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917    1.6116    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341   -0.6801   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -0.7651    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0367   -1.5658    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489   -1.4157    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628   -1.1285   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077   -1.5408    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330   -1.9521   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -2.3045    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    0.1699    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    1.4607    2.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    1.7567   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626    1.9551   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823    1.1007   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177    0.1811   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0992    1.2487   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097   -3.1906   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -2.7654   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166   -2.1238    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    0.0081    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543    2.4535    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660    3.0082   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 36  1  0  0  0  0
  4 13  1  0  0  0  0
  4 37  1  0  0  0  0
  5 14  1  0  0  0  0
  5 38  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 18  1  0  0  0  0
  7 42  1  0  0  0  0
  8 20  1  0  0  0  0
  8 44  1  0  0  0  0
  9 21  1  0  0  0  0
  9 45  1  0  0  0  0
 10 22  1  0  0  0  0
 10 46  1  0  0  0  0
 11 23  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  1  0  0  0
 13 15  1  0  0  0  0
 13 25  1  1  0  0  0
 14 16  1  0  0  0  0
 14 26  1  1  0  0  0
 15 17  1  0  0  0  0
 15 27  1  6  0  0  0
 16 28  1  1  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  6  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  6  0  0  0
 21 22  1  0  0  0  0
 21 35  1  1  0  0  0
 22 23  1  0  0  0  0
 22 39  1  6  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
88735

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
10 -0.68
11 -0.68
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.28
23 0.28
3 -0.68
36 0.4
37 0.4
38 0.4
4 -0.68
42 0.4
43 0.4
44 0.4
45 0.4
46 0.4
47 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 12 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <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>
00015A9F0000000B

>  <PUBCHEM_MMFF94_ENERGY>
68.5592

>  <PUBCHEM_FEATURE_SELFOVERLAP>
106.695

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18120942960103907594
10498660 4 18412259571058610013
10759866 29 18335998522993485948
1100329 8 16320623039094803418
11045515 52 17836353123519956535
12077114 3 18409445899449243765
12633257 1 18059864913023682635
13140716 1 18272093785747207858
13224815 77 18272088348349921624
13583140 156 18059283366130862432
14178342 30 18125707127376942850
14289901 80 18336829817902710102
15442244 35 18413109433606969846
17349148 13 16917067711607034614
18186145 218 17703237316159414432
19078846 21 17968081054334967712
192875 21 17632006438743357609
20645477 70 18060423503960079038
21033648 29 18261386703220201141
21524375 3 18265049125017755935
23557571 272 17844256339668702111
23559900 14 18410011001439619682
4028521 119 18411414012583906205
495365 180 17560501968026722720
633830 44 17385722504348025930

>  <PUBCHEM_SHAPE_MULTIPOLES>
408.77
9.12
3.02
1.42
0
1.1
0.38
-2.12
-0.57
0.82
-0.57
0.55
-0.29
0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
814.002

>  <PUBCHEM_SHAPE_VOLUME>
238.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
