121738
 OpenBabel05082101313D

 44 43  0  0  0  0  0  0  0  0999 V2000
   -1.6608    0.7414    0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318    1.6773   -1.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.4690    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    0.2225    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    1.5762    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -1.0507    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    2.8028   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -1.2672   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317    2.9283   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644   -2.5523   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -1.4830    0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    1.7314   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386   -0.4643   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -2.5860   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -2.8002    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -0.9452    1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803    1.4846   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    2.3513    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    0.1808    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    0.2848    2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    0.6900    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    1.6110    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -1.9007    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678   -1.0716    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191    3.7094    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563    2.7327   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894   -0.4313   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061   -1.2922   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    3.0373    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    3.8240   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -2.6163   -2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -3.4265   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183   -1.6676    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.2329   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -0.8704   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217   -1.6714   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -3.4310   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639   -2.7185   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -3.2106   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390   -3.5447    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419   -2.6647   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -1.6836    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981   -0.0358    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3103   -0.7090    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  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  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
121738

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
25
42
27
54
49
41
29
58
6
10
44
23
52
35
5
21
16
39
53
18
9
51
34
30
4
13
55
22
28
45
8
32
12
7
3
20
19
50
36
46
59
38
48
14
40
11
47
2
43
33
17
24
31
57
15
37
26
60

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.66
13 0.28
2 -0.57
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 2 acceptor
3 11 15 16 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0001DB8A00000019

>  <PUBCHEM_MMFF94_ENERGY>
9.012

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17485652864200290354
11322862 65 18118124671668857645
117890 22 18411704300353350011
12054548 360 18341068340881080710
14251705 54 18411136982529049242
14251740 79 16111222149492807198
14251745 187 17983003454485419842
14251757 17 18049405289738410015
15003188 3 18190484768896346507
15279307 12 16896525888215994733
15415430 2 17835799694912404740
15635459 17 18340480088874209734
19766037 51 18336564745210755154
20645476 183 17391924651687464804
20645477 70 17902503024174529823
20724930 14 18269557306995325538
22802520 49 18126000469020822488
2748010 2 18340472414094725352
539174 4 17703518756486665155
568465 68 17844219948584954664
576247 118 18044969884910713723
598444 67 17836374739472833981
6287921 2 17914355703144775903
81228 2 18187936010706052203
8809292 202 17837208173908443318

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.7
4.07
1.56
0.62
0.34
0.01
-3.37
-2.02
-0.05
1.41
0.25
-0.19
1.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
584.606

>  <PUBCHEM_SHAPE_VOLUME>
201.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
