129074791
  -OEChem-06202408573D

 59 62  0     1  0  0  0  0  0999 V2000
    3.8743    2.1500   -3.6599 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -4.3750    0.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4077    2.3485   -0.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637   -0.3457   -2.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -2.8122    0.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    0.4760   -0.2051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406    0.3531   -0.2222 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.7943    0.3664 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7656   -1.6913    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -1.4931   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -3.0698    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -3.7125    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   -3.2570    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    1.6746    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    0.5961   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -2.3205    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742   -0.5397   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525    0.7235    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453    1.3785   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    2.4551    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.0383    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   -1.4931    1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -2.2575   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632    2.0270   -1.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -0.6027    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -1.3671   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5971    1.2733    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7385    1.8923   -1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    3.5995    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    3.1827    1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    3.9632    2.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -0.6279    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680   -1.2194    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -1.8410   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   -0.8605   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -1.6665   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491   -3.7192    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -2.9635    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908   -3.9224   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   -4.6660    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265    1.4948    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327   -0.1400    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746    0.9969   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279    2.2038   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371    2.1727    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    1.4425    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831   -1.5311    2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -2.8993   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    2.7222   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423    2.3548   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    0.0369    1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381   -1.3421   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2060    0.4930    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1588    1.6578    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6638    2.7362   -2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3419    1.1157   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805    4.2038    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    3.4662    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    4.8534    2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 13  2  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 24  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 28  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 29  1  0  0  0  0
 20 45  1  0  0  0  0
 21 30  2  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  2  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 31  2  0  0  0  0
 29 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129074791

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.29
10 0.3
12 0.3
13 0.54
14 0.12
15 0.57
16 0.09
17 0.1
18 0.37
19 0.37
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.35
25 -0.15
26 -0.15
27 0.28
28 0.28
29 -0.15
3 -0.56
30 -0.15
31 -0.15
4 -0.57
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.66
51 0.15
52 0.15
57 0.15
58 0.15
59 0.15
6 -0.48
7 -0.84
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 cation
6 14 20 21 29 30 31 rings
6 16 17 22 23 25 26 rings
6 3 7 18 19 27 28 rings
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
07B1866700000001

> <PUBCHEM_MMFF94_ENERGY>
118.7779

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18197478668488644586
10256941 240 17477726502114161937
10439779 11 18197476619081791024
10675989 125 18271519823677436457
10764073 3 18197475498844802360
11059845 2 17976793679432478352
11331351 85 17837474268439455818
11456790 92 17827359878660913681
11966995 178 18201447935624554193
1200032 147 17096386067107890188
12655364 74 14646473146804672836
12717326 135 18194387017616322296
12769317 202 18336542708050258891
13878862 14 18189877752720341021
13944108 23 18267030444391259869
13965767 371 18043228293237118034
14114211 68 18190770624237993366
14347329 18 18114753757764627260
14537116 161 17988372468791243405
14932701 244 17696447948080920047
14950920 106 14490455496624570557
151778 21 18259707800076368591
15238133 3 18410011044426521262
15297060 5 18189917450908470324
16992727 255 18189633794610671244
16992828 155 15394551287515247864
1768 85 18412263939746926881
17980427 23 18056446570524362538
20764821 26 18338779200284256493
21033648 29 18336550524817047025
21315764 21 18187370878540103168
21344244 78 17542199295608425331
21987440 362 18266447897398566584
22122407 14 18127136278246035745
22393880 68 18200597028490935430
25019877 29 13670854627254701956
3298306 158 18410856573015315049
469060 322 17325215524468008435
5081480 168 17127091071590127860
508706 21 17979637058712633084
513532 50 17775280547990442678
5252454 2 18335425715578391511
550186 7 16828965301484844800
57724786 102 17894635854852505822
5951187 136 17988648488346877413
66674814 147 16388727901647811220
7808743 9 17899149470475219574
9849439 229 18263358260401274085
9981440 41 17979898725152872250

> <PUBCHEM_SHAPE_MULTIPOLES>
607.28
12.31
5.6
2.28
20.13
1.69
-1.82
-10.3
-3.68
-4.11
2.51
-2.91
-2.37
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1281.596

> <PUBCHEM_SHAPE_VOLUME>
338.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
