181994
  -OEChem-09042104503D

 33 35  0     1  0  0  0  0  0999 V2000
    1.3650    2.0562   -0.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -1.7127    0.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793    1.0587    2.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859   -2.6442    0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393    0.4964   -0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9180   -0.6407   -0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319    0.6422    0.3611 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0400    1.6646   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -0.5792    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    0.3038    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -0.3158    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    0.9905   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    0.5290    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -1.3532    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986   -0.2388   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816    1.2645   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930   -1.0762    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    0.2302   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023    0.2117    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234   -0.5560   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -0.3310   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416    1.0572    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    1.2996   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    2.5733   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332   -0.4302   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9143    2.2810   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196   -1.8832    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0841    0.3869    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687   -0.9802   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975    1.1426    2.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -2.7342    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3409   -0.3326   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4763   -0.4202   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 21  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
181994

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
10
9
14
5
7
11
3
13
12
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 -0.14
11 0.09
12 0.08
13 0.08
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 -0.15
21 0.08
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.45
32 0.45
33 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.2
8 0.28
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 9 11 12 rings
6 10 13 15 19 20 21 rings
6 11 12 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
249

> <PUBCHEM_CONFORMER_ID>
0002C6EA00000001

> <PUBCHEM_MMFF94_ENERGY>
62.4543

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 14996282504834864600
11471102 20 18334013900025577996
12107183 9 17410227105031815979
12236239 1 18131071528401768329
12596602 18 17703789240694598712
12670546 56 17846777416456734065
12788726 201 17632580427221834595
13140716 1 18190465059481049536
13167823 11 18131633378579752975
13288520 33 17131835382664565485
13583140 156 16226047820856465136
13862211 1 18335417929546644490
13911987 19 17895209830319019060
14386348 63 17313108548783813257
14576447 43 18342167899389402503
15196674 1 18335420102362077436
15375358 24 17458064863028064529
15848702 151 18272093751265935855
16945 1 18334017194386995180
17349148 13 18335696148389232992
17357779 13 17894621548395668197
17834072 33 18131631200925981676
1813 80 18339655455338170172
19422 9 18131071489583616867
200 152 18413668015620764681
20279233 1 17168147831828799155
20645477 70 18114456769424065362
21033648 29 17676475177106357709
21033650 10 17129615438671086456
21065198 48 18059579040090099243
21267235 1 18341620316776114742
21285901 2 17604139342138387071
21641784 216 17822589209208884252
22646028 1 18202562873840582857
2297311 6 16200440177717954225
23402539 116 18344146981754409668
23402655 69 18410570652283391845
23557571 272 15482399689772455193
23559900 14 15769230353172845684
2748010 2 17974016334287144632
2871803 45 18259983739230468590
335352 9 18335424595741712852
34797466 226 16056604313299447936
4072396 5 18041544906997105152
474 4 18126278881597011976
602551 16 15984810575596268982
77492 1 18131072623660672441
9981440 41 17049342563890693072

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.81
1.7
1.15
1.5
0.35
0.22
1.03
-1.89
-1.47
0.13
1.44
-0.13
-1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.383

> <PUBCHEM_SHAPE_VOLUME>
209.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$