91884923
  -OEChem-12202212043D

 71 73  0     1  0  0  0  0  0999 V2000
    2.7519    0.6089    0.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -0.9087    0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164   -2.4179   -0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    0.2965    0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -2.8926    1.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    3.2785    0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    1.0573    2.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    0.3180   -2.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037   -1.6062    1.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -4.2509    1.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931    6.0549    0.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283   -1.4328    0.5660 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0730   -0.0671   -0.0284 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2456   -1.7572    0.3841 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0904    1.0007    0.4583 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3630   -0.5874    0.8192 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3424    2.3475   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -0.8188   -2.0885 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1863    0.1428    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294    0.2295   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066   -1.5481   -2.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    1.1308    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -0.2597   -3.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701    1.3042   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    2.2922   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898   -2.2671   -1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791    2.2055    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434   -1.6028   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666   -3.5945   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710    3.4129   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741   -2.2658    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -4.2576   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -3.5933    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    0.3665    3.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    4.6016   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996    5.7319   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757   -0.2515    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132   -1.4818    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596   -0.1279   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -2.0282   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    1.1427    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -0.4541    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    2.2739   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470    2.7228    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -1.5858   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727   -2.4111   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135    0.3666    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862   -2.6725    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -2.2813   -3.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -0.8502   -2.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170    0.5063   -3.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -1.0651   -4.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508    1.3787   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    4.1256   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445    2.9448    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -0.5802   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -4.1215   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592    3.2655   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471    0.6504   -3.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351   -5.2914    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    0.3781    4.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354   -0.6743    3.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    0.8666    3.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006    4.8078    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    6.6108   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    5.4777   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101   -5.1578    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926    0.3842    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7340    0.1174    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4059   -0.1744   -0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604    6.8032    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 46  1  0  0  0  0
  4 13  1  0  0  0  0
  4 47  1  0  0  0  0
  5 14  1  0  0  0  0
  5 48  1  0  0  0  0
  6 17  1  0  0  0  0
  6 54  1  0  0  0  0
  7 22  1  0  0  0  0
  7 34  1  0  0  0  0
  8 23  1  0  0  0  0
  8 59  1  0  0  0  0
  9 31  1  0  0  0  0
  9 37  1  0  0  0  0
 10 33  1  0  0  0  0
 10 67  1  0  0  0  0
 11 36  1  0  0  0  0
 11 71  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 27  2  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 55  1  0  0  0  0
 28 31  1  0  0  0  0
 28 56  1  0  0  0  0
 29 32  2  0  0  0  0
 29 57  1  0  0  0  0
 30 35  2  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 36  1  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91884923

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.56
10 -0.53
11 -0.68
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.14
19 0.08
2 -0.36
20 -0.14
21 0.14
22 0.08
23 0.28
24 -0.15
25 0.03
26 -0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.18
31 0.08
32 -0.15
33 0.08
34 0.28
35 -0.29
36 0.42
37 0.28
4 -0.68
46 0.4
47 0.4
48 0.4
5 -0.68
53 0.15
54 0.4
55 0.15
56 0.15
57 0.15
58 0.15
59 0.4
6 -0.68
60 0.15
64 0.15
67 0.45
7 -0.36
71 0.4
8 -0.68
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
6 1 12 13 14 15 16 rings
6 19 20 22 24 25 27 rings
6 26 28 29 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
50

> <PUBCHEM_CONFORMER_ID>
057A0D7B00000001

> <PUBCHEM_MMFF94_ENERGY>
130.7078

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.579

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17982160128686919551
11621639 254 17901419941319421164
11763715 3 18117580602301992740
12058002 1 16097174840375175420
12422481 6 17702397306329153508
12597179 24 17836083369318624353
12633257 1 17059221517079024615
12788726 201 18196626589177249823
14004853 49 17905639634543622849
144659 39 17989203750735983364
14932701 244 18187353385649996216
17980427 26 12426287406163388805
20600515 1 18128273348629299455
3737641 26 18265613363314159994
4058900 60 17622167858279847056
469060 322 18194683906845101952
59444896 2 17406316524672553521

> <PUBCHEM_SHAPE_MULTIPOLES>
696.88
9.97
6.84
2.39
10.9
8.12
-0.66
-2.45
2.86
-11.26
0.81
-0.51
-0.65
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1468.451

> <PUBCHEM_SHAPE_VOLUME>
389.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$