91361
 OpenBabel05082101313D

 56 55  0  0  0  0  0  0  0  0999 V2000
   -2.3989   -1.7862    0.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -2.8503   -1.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    2.5502    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088    3.4199   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971    3.2657   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738    2.6893    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    2.4087   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.3692   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    1.0942   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    0.6745    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    0.1677   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411   -0.5992   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765   -1.1616   -1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250   -1.3126   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343   -2.5961   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -2.0496   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -0.9874    1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -1.9505    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -1.1016    2.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -1.2442    3.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    1.6315   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354    2.2869    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    4.3511    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064    3.6959   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    3.5110   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    4.2129    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336    3.3525    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    2.4953    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    2.9701   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609    2.2014    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    0.6694   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    1.5638   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691    0.5382   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    1.3164   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    1.3593   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844    0.4303    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662    0.6918   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -0.0026    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930   -0.3483   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867   -1.2746   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254   -0.9674   -2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107   -1.7208   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -1.5511    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857   -0.6511   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4583   -3.0892   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -2.3903   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054   -3.2934   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170    0.0350    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033   -2.9900    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -1.7546   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -0.9472    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -0.3526    3.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684   -2.0909    2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830   -0.5558    3.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -1.0951    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -2.2671    3.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91361

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
46
44
45
36
29
9
7
22
4
11
39
33
40
20
23
5
3
26
48
37
16
35
31
41
25
43
28
10
47
38
42
30
49
12
8
27
19
2
6
18
13
32
17
50
21
14
15
34

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.06
16 0.66
18 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
1 2 acceptor
3 17 19 20 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
000164E10000002E

>  <PUBCHEM_MMFF94_ENERGY>
10.8091

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10730089 88 18341051830857684090
10764073 3 17900017943486534913
14251740 79 18114745911127973996
14251757 17 18337377352917877773
15322534 239 18043819680290864738
15415430 2 18042117820694904369
19930381 70 17762611089925163719
20465049 17 18261104146053883981
23428019 142 17604439501014528802
9709674 26 18337389447925916196

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
9.23
4.48
2.05
13.24
2.74
1.76
-5.56
-5.23
-0.4
-0.62
-1.23
-1.97
0.75

>  <PUBCHEM_SHAPE_SELFOVERLAP>
734.079

>  <PUBCHEM_SHAPE_VOLUME>
253.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
