137950906
  -OEChem-07222402323D

 37 37  0     0  0  0  0  0  0999 V2000
   -4.7544    0.3638    0.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916   -1.4275    0.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4068   -0.3599    0.3368 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    0.7507   -0.3432 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5059   -0.1268   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    0.6519   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079   -0.5698   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618    0.6964    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -0.4376   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    1.7726   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -0.5658    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    0.2483   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125    0.4581    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791   -0.2593   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    1.6758   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -0.6626    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -0.9001    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7672   -0.7249   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9187   -0.5833   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    0.9167   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195   -0.7349   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9816   -1.6150   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203    0.5031    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069    1.6869    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427    0.7281    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1176    0.4856   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4682   -0.6330    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9232   -1.2698   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    1.6763   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    2.7274   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609   -1.4743    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    1.2905   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    2.5520   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938   -1.6215    0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8655   -1.4230   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999   -1.5168    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9401   -0.4575   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  2  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  3  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137950906

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 -0.15
11 -0.15
12 -0.14
13 0.08
14 0.62
15 -0.15
16 -0.15
17 0.48
18 -0.2
19 -0.18
2 -0.57
22 0.15
29 0.37
3 -0.81
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
37 0.18
4 -0.55
5 0.41
6 0.12
7 -0.29
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 3 cation
1 4 donor
6 6 10 11 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
0838F6BA00000001

> <PUBCHEM_MMFF94_ENERGY>
54.0631

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18342169004166415776
106641 1 16773794822621011855
10968037 39 18335141994903444951
11315181 36 17168154446094473385
11719270 70 18113334202628388978
12236239 1 17240204326703323652
12516196 113 18131071532354071816
12838862 33 18337656582365190407
13073987 5 17417538999427978714
13177829 20 16558747944756491239
13288520 33 18412547618068051821
13533116 47 16443337655814141952
13668630 136 15502097436742528890
13862211 1 18333453144378406327
13914758 101 15502366799336607501
13964095 4 16805319999065289719
13968360 50 16660357065475089611
14123256 10 18408041810484827135
14251752 14 16443057305580681719
14251764 18 18341899601367009568
14251764 46 18186521007586197279
15183329 4 12901539135406028844
15716309 27 17131832071023214879
17834072 8 7997970172068667662
18006028 8 18342458153838389653
20621476 8 8574438624942666770
20735858 18 18413105057362388306
21095086 128 16343986901165645694
21267235 1 18336835264485458051
220451 1 12823293472968726108
22079108 93 18060414729621175342
22224240 67 17346597486669599143
23402539 116 17967814942012858029
23521765 1 18341896294157717631
23559900 14 18115871983002865313
28498 318 14490183900056225194
29717793 49 12107790696899785554
34797466 226 17275109444672467228
3545911 37 18202003210149079358
4325135 7 18409449184767019999
5104073 3 18265903445146194210
5283156 175 17968094205229208051
57583515 80 17022904549576715577
59682541 35 18272087240570093498
5969126 39 18335132082198573917
59755656 520 9367343709274221481
8209 1 18040435494594239095

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
21.57
1.28
0.83
6.4
0.4
0.09
-5.63
0.58
-0.87
-0.02
0.73
0.06
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.021

> <PUBCHEM_SHAPE_VOLUME>
215.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
