140079175
  -OEChem-12272223413D

 41 41  0     1  0  0  0  0  0999 V2000
   -4.6194   -1.0156    1.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.1084   -1.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    3.0200   -1.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434    2.1415    0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443   -0.3544   -0.2897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -2.9122   -1.6115 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    0.2633    0.0716 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    1.0718   -0.8597 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7257    0.5025    1.3466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    0.7307   -0.7100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0244    0.4804    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -0.2139    1.3197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3862   -1.0529    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -0.7237   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -1.9580   -0.5143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0705    2.0126   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -1.6462   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -0.5729    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -0.2485    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    0.5839    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329    0.7121   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960    1.3912    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732   -0.1876   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720    0.5190    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310   -1.1226    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860   -2.0642    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -2.4179    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -2.5618    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780   -1.3109   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3728   -0.4299    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -0.9151    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    0.3507    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -3.1928   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -3.7618   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308    0.5028    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -1.1559    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852    3.8690   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325    1.1892   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6437    1.3282   -0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573    0.1634    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7002    0.7836    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 37  1  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 20  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
140079175

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.68
10 0.36
12 0.28
13 0.3
14 0.57
15 0.33
16 0.66
19 0.25
2 -0.57
20 0.55
3 -0.65
30 0.4
33 0.36
34 0.36
37 0.5
38 0.4
39 0.4
4 -0.57
40 0.4
41 0.4
5 -0.66
6 -0.99
7 -0.7
8 -0.85
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 6 donor
1 8 donor
1 9 donor
3 3 4 16 anion
4 7 8 9 20 cation
5 5 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0859704700000001

> <PUBCHEM_MMFF94_ENERGY>
44.2534

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.008

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18410565206496774457
10670039 82 18261968353893597324
10803635 8 11671785953062775256
10906281 52 18336268925766417389
11578080 2 17843700867712500089
12363563 72 11963395111309094970
12596602 18 17168144568155087032
12892183 10 17968095283303195738
13083527 12 17677347124724453351
13544653 18 13767926814935315238
13994607 96 18334287691042169383
14341114 176 17894635842210001938
14341114 328 17894636945784735368
14787075 74 17750521852082070035
15880784 105 15574709201625786464
16945 1 17534928298791816191
17834072 14 10737287956947638710
17980427 23 18041000635661477157
18186145 218 17274811472430785402
19784866 170 18341058432454435929
20645477 56 18201432615011374850
21202864 24 18271529813586613359
23198884 109 15913046547358450296
23227448 37 18129091411208397776
23557571 272 18190483600891834963
23559900 14 17899431800156268495
27216 239 18335132072906511925
347723 3 10447660084242410279
81228 2 17554861623289481559

> <PUBCHEM_SHAPE_MULTIPOLES>
363.21
10.09
2.38
1.56
14.33
0.37
-0.02
3.95
3.67
-1.35
-1.02
-0.45
-0.36
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
730.589

> <PUBCHEM_SHAPE_VOLUME>
211.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$