69518948
  -OEChem-05102421153D

 70 74  0     0  0  0  0  0  0999 V2000
  -10.9463    2.5555    0.1561 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -0.8463   -1.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    1.5059    2.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3403   -0.1970   -0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7018    1.9871    0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6034    1.6069   -1.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1102    0.1546   -0.9377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4457    0.6254   -0.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    0.0343    1.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -2.2576    0.7205 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   -3.1183    0.2592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184    0.3438   -1.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6059   -0.4902    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028    1.2031   -1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033    0.3508    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1880   -0.6375   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    0.5205    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4879   -0.4542   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -0.2961   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    1.0938    1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0495    0.8171   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1312   -1.5563   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    0.9558    1.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519   -0.4340   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    0.1393    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2544    0.9866    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3360   -1.3867    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8977   -0.1154    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276   -1.0256    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -0.7619    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -1.8743    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    0.5342    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845    0.7293    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -1.6500    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029   -0.3643    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.2424    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8651   -0.6205   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0451    0.2591   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1529    2.4433    1.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6758    2.4820   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3943    0.8515   -2.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111   -0.6255   -2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147   -1.4920    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4085   -0.6098    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751    2.2183   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895    1.3052   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116   -0.1937    1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9132    1.2995    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9132   -1.6984   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3792   -0.3105   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    1.7000    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5514    1.6761   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7049   -2.5523   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240   -1.0250   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8366   -2.2446    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    0.6906    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8369    0.0016    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    1.4056    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083   -2.5008   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609   -4.2469    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1844   -1.6651   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0978   -0.5360   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4768   -0.0693   -2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8080    0.1985   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    2.4662    2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9564    1.8022    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5417    3.4584    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2799    3.4983   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1203    2.2088   -3.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4362    2.4611   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  2  0  0  0  0
  4 35  1  0  0  0  0
  4 37  1  0  0  0  0
  5 33  1  0  0  0  0
  5 39  1  0  0  0  0
  6 38  1  0  0  0  0
  6 40  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 25  1  0  0  0  0
  9 29  1  0  0  0  0
  9 56  1  0  0  0  0
 10 29  2  0  0  0  0
 10 36  1  0  0  0  0
 11 31  1  0  0  0  0
 11 36  2  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 21 26  1  0  0  0  0
 21 52  1  0  0  0  0
 22 27  2  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 54  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 34  2  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 59  1  0  0  0  0
 36 60  1  0  0  0  0
 37 38  1  0  0  0  0
 37 61  1  0  0  0  0
 37 62  1  0  0  0  0
 38 63  1  0  0  0  0
 38 64  1  0  0  0  0
 39 65  1  0  0  0  0
 39 66  1  0  0  0  0
 39 67  1  0  0  0  0
 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
 40 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69518948

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.18
10 -0.62
11 -0.62
12 0.27
13 0.27
14 0.37
15 0.37
16 0.41
17 0.11
18 -0.14
19 0.54
2 -0.57
20 -0.14
21 -0.15
22 -0.15
23 0.54
24 -0.14
25 0.11
26 0.18
27 -0.15
28 -0.15
29 0.41
3 -0.57
31 0.31
32 -0.15
33 0.08
34 -0.15
35 0.08
36 0.47
37 0.28
38 0.28
39 0.28
4 -0.36
40 0.28
5 -0.36
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.4
57 0.15
58 0.15
59 0.15
6 -0.56
60 0.15
7 -0.81
8 -0.84
9 -0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0424C66400000004

> <PUBCHEM_MMFF94_ENERGY>
145.621

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.311

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 17989201543249348075
10533779 1 18116157857018345636
11409948 35 13542194853049612124
11443803 9 14056720153793793801
11966995 178 18413107265202288900
12013929 2 13038907720714021871
12013929 94 18411701028701938083
12089408 11 14273728526469354101
12144603 126 18131631171784214411
13947947 74 18410570686907037163
14344974 52 16950567713380705029
15064986 266 18337676309265752897
15247644 1 14979959168410679444
15289351 153 10303819774616850159
15419008 145 9511473220560049087
15840311 113 18343581876239323068
19841028 212 18337387120228170411
20105231 36 17846495941802089023
21591340 7 11891335348755534489
21781055 127 14764078904193439211
24771293 8 16081087043534357271
249057 3 16588027922783628459
2851757 15 8862939503405594073
335507 130 18113896070333980279
3525247 94 10953460726562104361
3552219 110 17989487420731431985
4149490 64 18187635865343898794
45270241 37 18412262822527909078
4874694 18 12468356842756306305
5381727 24 9439398030852914325
54583773 228 18410295800531587653
57303763 39 18262523710740789315
6057620 51 18335703806152540952
6058803 2 17696202405270015226
6691757 9 14549014421785610407

> <PUBCHEM_SHAPE_MULTIPOLES>
770.8
43.89
2.43
1.68
32.83
0.54
-0.16
-13.47
-14.74
-3.64
0.31
-2.04
-0.86
-1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1658.683

> <PUBCHEM_SHAPE_VOLUME>
425.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$