5365991
 OpenBabel05082101313D

 40 39  0  0  0  0  0  0  0  0999 V2000
   -1.1329    1.2343    0.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    0.0134   -1.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    0.6434   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -0.8872   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847    1.2278    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    0.3500    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    1.5871    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -1.3949   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592    1.4553   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.4311    1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003   -1.8268    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    0.4893   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5289    0.9681   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600   -1.1153    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -2.3095    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -1.8661    1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882    0.9542   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    1.0736   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -1.3321   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770   -1.2259   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268    0.9001    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    2.0368    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142   -1.4152   -1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    0.7141   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626    2.4227   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    2.1450    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    0.4841    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    1.8176    2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3980    0.9456    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903    0.4336   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360    2.0122   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5782   -1.2544    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -1.4444    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361   -1.7746    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -1.7647    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -2.1901   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -3.3742    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -2.8841    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -1.5634    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -1.2045    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365991

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.14
11 -0.28
12 0.66
15 0.14
16 0.14
2 -0.57
22 0.15
23 0.15
3 0.14
4 0.14
5 -0.28
6 0.06
7 -0.29
8 -0.29
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 2 acceptor
3 11 15 16 hydrophobe
3 6 13 14 hydrophobe
4 3 4 5 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0051E0E70000005C

>  <PUBCHEM_MMFF94_ENERGY>
22.7829

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.38

>  <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18411702054391305213
11067466 332 18260270698701061652
11132069 177 18338234976482762491
12596599 1 17846510218252054095
13221675 6 18272093759971758951
14251717 144 18412544284619509733
15375358 24 18333444344507719273
15536298 74 18202847647220282165
15635459 17 18340496573333283775
15775835 57 18260554423992949422
16945 1 18342738571978806572
18186145 218 18272381866378123813
20600515 1 16821066912239970814
20645477 70 18131065996441940525
21249577 43 18337681909286142531
21730867 7 18334018267617018997
23557571 272 16443337633732832205
23558518 356 17761202615413762297
2748010 2 18337105661982045725
2871803 45 18337115566134503765
3323516 105 18339374023300315971
495365 180 18198321997653229301
5283268 108 17250643313267625747
528862 383 18409443666039772075
543358 83 18123758547843317169
581208 293 18412543227688679549
58554843 112 18260829254739714354
81228 2 17470998646055021698

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.81
2.36
1.3
5.48
0.91
0.09
-2.03
0.49
-0.86
0.45
-0.71
0.18
0.72

>  <PUBCHEM_SHAPE_SELFOVERLAP>
603.521

>  <PUBCHEM_SHAPE_VOLUME>
196.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
