11962784
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
   -4.3603   -1.5724    0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -0.2054   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    0.0776    0.7799 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8590   -1.0851    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056   -0.1923    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    0.6752   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784   -0.7539   -1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988    1.1034    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563    0.8422    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    2.0800   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -0.3709   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644   -0.5984   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674    0.9052    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956   -1.0128    1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -2.0864    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -0.8094   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -0.7757    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0796    0.1173   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    1.5130   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690    1.0963    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514   -0.9862   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141   -1.6892   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -0.0228   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240    1.6782    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    1.7194   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    2.4338   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    2.8807    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508    1.9465    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790   -1.2847    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756    0.1590   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  1  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  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 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11962784

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.14
11 -0.14
12 0.5
13 0.1
14 0.1
15 0.1
2 -0.19
29 0.15
3 -0.19
30 0.06
4 -0.2
5 0.09
6 0.09
7 0.09
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
3 2 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00B689A000000010

>  <PUBCHEM_MMFF94_ENERGY>
28.4254

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 11312060945574159274
12932764 1 18115594733772619240
13296908 3 17917993828222322012
13705890 14 17917713461916866374
13922767 16 12757148000361201686
14252887 29 17917998303625951106
14325111 11 18335699395326564280
18186145 218 14201396045401784425
18522853 266 18192711142007208014
19107657 162 18059855056332259583
19422 9 18261389997005897554
20279233 1 17059477552916273164
20281407 28 18343298184821630283
20281475 54 18410571773665430059
20645477 70 16271359665478326660
20671657 53 18187362160083760661
20871999 31 18410572873135054557
21061003 4 17060616720267328377
21639500 275 16081668758352901156
22096605 113 15430042096792408110
22485316 2 18409162216859310435
23402539 116 18336542729836162940
23402655 69 17676764267038686213
23557571 272 18341618096610578868
3248919 1 17702940314802368096
351380 180 12829480480453149975
449060 23 18343862242887234815
53428517 58 16370729252909230947
57096353 35 18040720272490425830
58051976 378 18409449228091180598
603831 33 18187074070535602299
6049 1 17632568336266540705
7364860 26 18057038231875059240

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
8.18
1.53
1
2.03
0.37
0.19
-1.83
0.94
1.46
0.02
-0.86
-0.21
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
468.355

>  <PUBCHEM_SHAPE_VOLUME>
148.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
