58753384
  -OEChem-05112413093D

 37 39  0     1  0  0  0  0  0999 V2000
   -0.0709    1.3741   -0.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133   -3.2255   -0.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -0.9866    0.4912 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8116   -1.6000   -0.0458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -1.5076   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -0.9719   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    0.7502   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    0.3289   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867   -0.2481   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -2.0321   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933   -0.2040    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -1.2870    1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    2.0881   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    0.0716    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336    0.6142    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797   -0.2466   -1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759    2.4114    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288    1.4049    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604    1.3900    0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065    0.5289   -1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468    1.3473   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833   -2.6008   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -1.2340   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -2.2982    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615   -0.4150    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921   -1.6096    2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -2.1098    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129    2.9016   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2836   -0.7098    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011    0.6892    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364   -0.8970   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785    3.4535    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    1.6592    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332    1.0130   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799    2.0294    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703    0.4883   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0252    1.9498   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 34  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58753384

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
7
5
6
12
10
2
11
8
9
4
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 0.62
11 0.1
12 0.37
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
24 0.37
28 0.15
29 0.15
3 -0.84
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
35 0.15
36 0.15
37 0.15
4 -0.55
5 0.51
6 -0.12
7 0.03
8 0.05
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 cation
1 4 donor
6 11 15 16 19 20 21 rings
6 4 6 7 8 9 10 rings
6 7 9 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
15

> <PUBCHEM_CONFORMER_ID>
0380816800000003

> <PUBCHEM_MMFF94_ENERGY>
76.408

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.546

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17618785756313182558
11089746 13 17917425454337479936
11370993 70 18410855494519561914
11471102 20 18410854330842056414
11640471 11 17774736281002249923
12236239 1 17846495899163002341
12633257 1 17895462687807271696
13103583 49 12540693683236318685
13140716 1 18335984259196112234
13583140 156 17603583062638298377
13675066 3 17676211277251379273
14178342 30 17023193785132654235
14466204 15 18341041987004190896
14790565 3 18191032411797665548
14848178 96 18270396212903655496
15188451 53 15502665961684995273
15196674 1 18410855490266799022
15375358 24 18260267451405124977
1601671 61 18187369856918453892
19784866 170 18187369843737879724
20157964 124 18339640049812464973
20511986 3 17916850345094305625
20739085 24 18260835890902212052
21033648 29 17386002828558604685
21713013 43 11527683959110459864
22950370 63 8214151775845044752
23559900 14 18412265000234921298
2838139 119 18342171163601730321
335352 9 18411417311530175078
34797466 226 15410610444985485761
350125 39 18122630715132457171
474 4 18411417306486082171
495365 180 18341603828575805712
5104073 3 18334575758624900706
602551 16 15936987308998738857
6328613 192 18338523070869876340
633830 44 18273220806745737172
8272917 22 18342460296578684246
9981440 41 18338794623601267035

> <PUBCHEM_SHAPE_MULTIPOLES>
410.47
10.57
2.49
1.1
3.14
0.79
0.28
-6.74
-0.14
-1.89
0.01
1.32
0.1
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
897.394

> <PUBCHEM_SHAPE_VOLUME>
221.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$