5390103
 OpenBabel05082101313D

 38 39  0  0  0  0  0  0  0  0999 V2000
    4.3131   -2.4497    0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2651   -3.5191   -0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622    1.6878   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115    1.4881    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    0.5941   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    0.1643    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    2.8222   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339    2.4476    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    0.5346    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -0.3354   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079   -0.0906   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -0.7774    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -0.4950    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922   -1.3652   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -1.3366   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102   -2.0236    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -1.4451    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695   -2.3034   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    4.0702   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206    2.3322    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    2.8854   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    3.4154    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    1.2681    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -0.2830   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297    0.6544   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -0.5714    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045   -0.5463    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836   -2.1020   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071   -1.5420   -2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -2.7723    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    4.5421   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    3.8872   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    4.7863   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982    2.5100    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555    3.1003    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    1.3679    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854   -2.3508    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488   -3.5387   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 37  1  0  0  0  0
  2 18  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  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 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5390103

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.14
2 -0.53
20 0.14
21 0.15
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 -0.03
30 0.15
37 0.45
38 0.45
4 -0.03
5 0.03
6 0.03
7 -0.29
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 19 hydrophobe
1 2 donor
1 20 hydrophobe
6 5 9 10 13 14 17 rings
6 6 11 12 15 16 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
00523F1700000002

>  <PUBCHEM_MMFF94_ENERGY>
66.5955

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17418096576319629305
11582403 64 15751111402617440416
12363563 72 18408600392092927262
12553582 1 18337124448237745306
12633257 1 17983846797104834426
128993 33 9151184172269658222
13004483 165 18340186540834354174
13083527 12 18123173869412728408
13140716 1 18339930316175832424
14178342 30 18413387627028167674
16752209 62 17755010904829541756
16945 1 17843971338165495729
17134984 74 16326231223155935239
18981168 100 12679200304910518009
19591789 44 17475236799481354147
20028762 73 18129952157520468397
20645477 70 17830725822708214255
21421861 104 18121237616683162617
21452121 199 18195796595062802235
21731516 1 18336561498194477826
22112679 90 18262814985772202492
23114952 82 17825378837321372581
23184049 29 18412547642930611179
23388829 49 18126842926735074676
23419403 2 17693606706512737481
23559900 14 18119514681593184944
23728640 28 18123193406992423083
238 59 17042593787589419735
257057 1 18409441514124195188
394222 165 17032176975446688513
465052 167 17608409824485767873
5262128 65 18336830904350075042
5265222 85 17689735069133144630
59682541 52 17694471026649562999
6338986 31 18339357569059123807
6992083 37 18339372850764084545
7364860 26 17974847586093793324
81228 2 18411696552380242433

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
5.8
4.25
1.33
3.08
1.92
0.05
-5.14
0.67
-2
-0.73
-0.22
0.27
-1.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
858.498

>  <PUBCHEM_SHAPE_VOLUME>
222.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
