69893746
  -OEChem-05122416283D

 65 69  0     1  0  0  0  0  0999 V2000
   -2.5366   -0.0038   -2.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    1.1726    1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3605    2.8944    1.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017   -2.7769    1.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366   -1.6436    1.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.8392   -0.9015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -0.0831   -1.1478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195    0.2182   -0.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226    2.6173   -1.2482 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518    2.4013   -0.6698 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    1.0081    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    0.7657   -2.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -0.0430    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291   -0.2959   -2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438    1.3547   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877    0.0415   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3523    0.3590   -0.4706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9622   -1.0101   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    0.5578   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -1.7877    0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691   -3.2816    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580    1.2478    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6342   -1.5196   -1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382    1.1430   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510   -0.7588    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0373   -3.6528   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2469   -2.8228   -1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    0.3761    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -1.5022    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826    3.0700   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9037    2.0771    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812   -0.9339    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286    1.9902    2.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712    2.8099    2.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -3.2811    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6890   -1.5471    2.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.9185    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    2.0144    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039    1.7454   -2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    0.5093   -2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306   -1.0407    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905    0.1553    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -0.2962   -3.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642   -1.2929   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    0.8374   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    0.1660    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759   -1.7210    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448   -1.3282    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6672   -3.5785    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489   -3.8761    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7566   -0.9563   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488   -1.1651    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4935   -4.6381   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8715   -3.1230   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5834    0.8044    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    4.0832   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4897    2.1960   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531    1.8816    3.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0719    3.4688    3.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767   -2.7149    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -3.3403   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -4.3055    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5541   -2.1726    2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8290   -1.9085    3.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9180   -0.5134    2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 22  1  0  0  0  0
  2 33  1  0  0  0  0
  3 31  1  0  0  0  0
  3 34  1  0  0  0  0
  4 29  1  0  0  0  0
  4 35  1  0  0  0  0
  5 32  1  0  0  0  0
  5 36  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 46  1  0  0  0  0
  9 15  2  0  0  0  0
  9 30  1  0  0  0  0
 10 24  1  0  0  0  0
 10 30  2  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  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 31  2  0  0  0  0
 23 27  1  0  0  0  0
 23 51  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 32  1  0  0  0  0
 28 55  1  0  0  0  0
 29 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 33 34  2  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69893746

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
56
45
61
46
50
29
77
75
54
64
76
74
26
59
40
60
38
27
23
39
48
43
62
58
68
55
18
51
24
63
13
41
72
14
6
70
71
37
57
44
65
9
7
49
52
16
73
33
66
34
25
21
28
69
5
36
3
8
15
31
32
19
67
11
35
10
20
17
22
30
2
4
12
53
42
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.57
10 -0.62
11 0.37
12 0.37
13 0.3
14 0.3
15 0.41
16 0.69
17 0.58
18 -0.28
2 -0.15
20 0.14
21 0.14
22 -0.06
23 -0.15
24 0.31
25 -0.15
26 -0.29
27 -0.15
28 -0.15
29 0.08
3 -0.15
30 0.47
31 -0.07
32 0.08
33 -0.07
34 -0.07
35 0.28
36 0.28
4 -0.36
46 0.37
5 -0.36
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.84
7 -0.66
8 -0.73
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
2

> <PUBCHEM_CONFORMER_ID>
042A7E7200000001

> <PUBCHEM_MMFF94_ENERGY>
124.715

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.158

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 16773254919921252431
11146346 60 18202277009930055176
12107183 9 18265054643670858201
12107698 1 18058453269744685169
12596602 18 18342459261554609432
12728209 29 17894069602338791490
13560911 23 18272082803679206489
13560911 43 17774160257548051369
13782708 43 17240475906212450018
13785724 45 18051981312333514878
14118638 360 18339365291452604853
14950920 106 18412545439902714181
15183329 4 18187080676411574778
15328684 2 18272092707847463008
15361156 5 16805323275581959983
1577012 14 18410299129120868044
15799311 1 18114190730348781230
16112460 7 18262513814386922990
16993427 108 18053100911903622767
21033648 29 16200440147975020789
21130935 74 18410852175243422402
21585481 151 18342458089757382470
21814621 53 17346323657056727246
23081809 10 18335988648441906732
23522609 53 18190486963366574788
23569943 247 17749935666772627578
249057 25 18338240469862518381
3459 39 16415477134118240004
3504750 166 18335697196287614477
3633792 109 17968644000447167839
3663271 9 18411140268147479560
5104073 3 18412266159353786792
6700243 42 13479983316661030419
9555976 147 18130793334890796675
9981440 41 17346042144163276127

> <PUBCHEM_SHAPE_MULTIPOLES>
686.61
22.95
3.96
2.35
9.52
1.22
-0.59
5.4
-9.82
-4.02
-1.42
-1.38
-0.8
-7.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1484.177

> <PUBCHEM_SHAPE_VOLUME>
369.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$