163414
 OpenBabel05082101313D

 31 31  0  0  1  0  0  0  0  0999 V2000
    0.5631    1.8247    0.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -0.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194    0.4715    0.4151 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0877    0.0576   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991    0.7038    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -0.6368    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019   -0.1114   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462   -0.2069   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -1.7146   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234    1.0374   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -1.2860    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058    1.2162   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -1.1070    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    0.1441   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    1.4069    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521   -0.7875   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754    0.8979   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269   -1.5594    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -0.8860    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773   -0.2700    2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9816   -0.2124   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    0.7583   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051   -1.0053   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -2.4424    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -1.8773   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -1.9883   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    1.8787   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -2.2699    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193    2.1836   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937   -1.9408    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347    0.2820   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  1  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 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 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
163414

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.48
27 0.15
28 0.15
29 0.15
3 0.06
30 0.15
31 0.15
5 0.57
8 0.12
9 0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 6 hydrophobe
1 7 hydrophobe
6 8 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00027E5600000024

>  <PUBCHEM_MMFF94_ENERGY>
68.6833

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18338811073510581204
10608611 8 18411410722438705177
10751810 167 18333172769008307908
11132069 177 18412536639340385035
11543360 7 16443065036294986947
12032990 46 18272938240588766014
12186901 62 18259704484609477421
124424 183 18262223457116553387
12932764 1 18335131025034627699
13296908 3 17988921188868588104
13380535 21 18338241453499238099
13380535 76 18410284792646445987
13760787 19 17821728329683553091
14144814 61 18408316688027540635
14325111 11 18409443708826038177
14911166 2 18341894086750281973
14993402 34 17603867831512117967
15669948 3 18261668263795356491
15775835 57 18040998431657334290
16945 1 18341604919666303665
17041 50 18343584066150164248
17804303 29 18411138069361418961
18186145 218 18201717366293985897
19026448 5 17167857547773956976
19422 9 17603861182923829770
200 152 17418370307754705735
20201158 50 18413385428236955403
20233049 118 18409167714533675852
20279233 1 17988920080803994478
20645476 183 17895198834912999566
20645477 70 17131835348262519132
20711983 171 17822006480286816556
20715346 28 17917140706115271576
21501502 16 18261105215115508347
22094290 60 18260553333071113453
23402539 116 17894346683383759566
23463225 33 18260820467173167234
23559900 14 18344150294086441316
2748010 2 18195796586710497625
474 4 16154567547901408028
4990 188 18273221884967164070
7364860 26 18126848432983654248
8809292 202 18335706091270509491

>  <PUBCHEM_SHAPE_MULTIPOLES>
277.26
7.47
1.5
0.97
1.69
0.05
-0.1
0.11
1.39
-0.63
-0.08
0.93
0.03
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
563.312

>  <PUBCHEM_SHAPE_VOLUME>
162

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
