70193025
  -OEChem-05072411333D

 40 42  0     0  0  0  0  0  0999 V2000
    1.8712    1.9539   -0.6802 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    3.7712   -0.1002 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    2.5294    1.4481 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4804    0.4448   -0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526    2.3745   -0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    1.7824    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -2.4398    0.2369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -0.8465   -0.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378   -3.1275    0.4832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -1.5038    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.5390   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -1.1709    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345    0.7553   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1565    0.1302   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904    1.0941   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118   -2.1238    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -1.6722    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -2.7853    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470   -0.3087    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -2.2749   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945    0.4521    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389   -1.5141   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405   -0.1507   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4031   -0.6056    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799    3.2786    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    2.4964    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661   -1.9697    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915    1.5231   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -3.5980    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555   -3.4372    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    0.1423    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -3.3362   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310   -1.9832   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373    0.4367   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -1.4048   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2845   -0.9804    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4088   -0.1774    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806    4.2535   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220    3.3903    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471    2.9315    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 21  1  0  0  0  0
  6 26  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 16  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70193025

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
50
91
3
62
72
58
81
92
34
28
17
41
104
4
7
79
40
18
24
78
30
10
98
68
48
8
80
54
11
102
26
2
37
49
90
12
69
35
53
84
52
14
101
29
42
9
60
100
20
87
67
55
39
86
51
105
33
31
63
74
96
56
15
71
88
16
61
83
22
59
47
73
36
57
46
65
25
77
44
66
32
38
13
75
82
76
43
45
23
99
93
21
95
94
6
64
97
27
103
85
5
89
70

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.34
11 0.31
12 -0.15
13 -0.15
14 0.08
15 0.08
16 0.72
17 0.1
18 0.16
19 -0.15
2 -0.34
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 0.28
25 0.28
26 1.3
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.36
5 -0.36
6 -0.36
7 -0.6
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 9 acceptor
4 7 8 9 16 cation
6 10 11 12 13 14 15 rings
6 17 19 20 21 22 23 rings
6 8 9 10 11 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
4

> <PUBCHEM_CONFORMER_ID>
042F0F8100000001

> <PUBCHEM_MMFF94_ENERGY>
108.0706

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.708

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 16968856663743606798
11595378 159 16443614723410445607
12390115 104 18196666094528914283
12403259 415 18187077339501327181
12633257 1 18261942025342820738
12769317 202 18047177558293631893
12925494 130 18194679272955586985
13402501 40 18408603643456380492
13533116 47 18343301504747272237
14251764 38 18412548708177829557
14466204 15 18264198120039568634
14790565 3 17978238153674042164
14931854 50 18339929225349052660
15196674 1 18337391522083357702
17844677 252 18341619174620671487
18608769 82 18263089970779061371
21033648 29 17894898625483908861
21279426 13 18195529194994510254
21315763 129 18411980222037885439
221357 26 18341894069390960670
22224240 67 10881696749389016494
23227448 37 18412260679128673551
23558518 356 17827355798041457874
23559900 14 18412823616386765410
3004659 81 18187933803705577982
335352 9 18410012148301870366
350125 39 18409452458133440437
3524813 1 18261106344770846854
3680242 22 18118119174231986730
5081480 168 17198860374184844974
508706 21 18260542286621125557
5104073 3 18043252327890217179
5265222 85 17474115779650124172
53794403 172 18189902091757188404
5776283 40 18191319367405639052
9709674 26 18338517563903793894

> <PUBCHEM_SHAPE_MULTIPOLES>
480.7
12.08
4.01
0.77
4.62
2.25
-0.04
1.41
1.39
-1.04
-0.58
-0.19
0.14
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1050.783

> <PUBCHEM_SHAPE_VOLUME>
262.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$