52908095
  -OEChem-06192423243D

 42 43  0     0  0  0  0  0  0999 V2000
   -6.5084   -0.0085    0.8209 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0176    2.0547    0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893   -1.5158    0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    0.6212   -0.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720   -0.3487   -0.3940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    0.4622   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    1.4712   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354   -0.7232    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127    0.7952   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184   -1.3543   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    1.1239    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.2508    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -0.4884   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.4633    1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403   -1.2422   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198   -0.7542    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950   -1.7772    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -0.5448    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0572    0.5147   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    0.1171   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    2.2770   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    1.9429    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448   -1.4872    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -0.3761    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    1.5311   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569    0.4100   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -1.7993   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406   -2.1582    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893    1.3896   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    2.2552    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170   -1.2232   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -0.0636   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    0.1512    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    1.1269    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534   -0.6182   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583   -2.0919   -1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3532   -1.2543    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298   -0.4190    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672   -2.6349    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017   -2.1540    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7376    1.4738    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2865    0.5992   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3 18  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52908095

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
34
52
8
7
45
43
5
69
63
57
16
35
19
38
33
26
31
49
66
64
14
11
67
58
37
25
62
55
42
17
41
32
44
10
46
53
47
60
24
54
18
29
13
30
9
39
21
50
28
27
6
68
20
61
2
40
65
59
56
15
3
51
48
23
22
12
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.29
10 0.3
11 0.57
12 0.3
13 0.3
18 0.57
19 0.35
2 -0.57
3 -0.57
4 -0.66
5 -0.66
6 0.06
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 5 6 7 8 9 10 rings
7 4 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0327503F00000001

> <PUBCHEM_MMFF94_ENERGY>
38.0371

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 14620792708655285600
11128504 68 14562536179936630950
11595378 159 15410903937396664130
117890 112 15051735274602584155
11796584 16 17894624842424502819
12236239 1 15936128543030471461
12596602 18 16056593274848420903
12633257 1 18200870776731835670
12670546 177 12901549031184544432
12670546 56 16773805766266247547
13533116 47 17203334368760905710
13675066 3 18342455958682664597
13862211 1 18114179757408803671
14251758 9 18411141307887969019
14251764 18 18412546548172776143
14251764 30 16660658383680190171
14252887 29 18131632266716135590
14528608 73 7997969063877577531
15885798 251 18410856551124117280
173720 79 12967127164487338357
17804303 29 18333732433549111797
17844677 252 17675925387112131461
1813 80 17458064884655986229
18785283 64 18197210571475308440
19141452 34 18343581876017608415
20281475 54 18339357586344299982
20645477 70 18202003213853417758
21267235 1 18336267847639682170
21279426 13 18266458694502958157
22950370 63 17022628597917365579
23402539 116 17561359600356057181
23503953 91 17632289103436662566
23559900 14 18335710455215440054
300161 21 15554443002959578165
3004659 81 18040724649494760254
341906 21 12967129419160480674
345986 75 17986947453938714938
3472631 163 13038892366005446410
34797466 226 11169918264548202539
42 15 18187361034585791186
4340502 62 16415484857012958983
465052 167 17167874079630678035
474 4 14764053628010228314
5104073 3 18339927129431321147
5374978 207 17632295666283633040
542803 24 9151178662195603367
5924683 9 17773868874082425759
59755656 215 17895468133958132523

> <PUBCHEM_SHAPE_MULTIPOLES>
371.18
12.83
1.68
1.21
9.99
0.08
0.03
-3.35
-4.06
-0.85
-0.08
-0.7
-0.01
0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.599

> <PUBCHEM_SHAPE_VOLUME>
218.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
