133525
  -OEChem-04192405463D

 35 36  0     0  0  0  0  0  0999 V2000
   -0.6249   -0.8474    1.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067    1.7456    0.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827    0.1950    0.3437 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201    0.1216   -0.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613    0.0728   -0.5170 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568   -0.3926    1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361    1.1760   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -0.9257    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    0.6166   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   -1.0775   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    0.5408   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -1.4059   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -0.1018    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112   -0.0549    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245    0.7203    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -0.3829   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429   -1.1992    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    0.3940    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    2.0617    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    1.4928   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -1.7931    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036   -1.2710    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    1.4160   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.1875   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -1.9018   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -0.7848   -2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    0.2414   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    1.6279   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973   -2.0611    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8008   -1.9116   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0336   -0.1500    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1454    0.4623   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083   -1.2240   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473   -0.7119    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    0.4100   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133525

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
22
17
14
21
12
11
5
24
16
6
19
8
7
10
20
15
23
13
9
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.3
11 0.36
13 0.57
14 0.06
15 0.57
16 0.27
2 -0.57
3 -0.66
4 -0.81
5 -0.66
6 0.3
7 0.3
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 4 cation
5 5 10 12 14 15 rings
6 3 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0002099500000001

> <PUBCHEM_MMFF94_ENERGY>
29.6579

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 14996281444131221453
10465860 250 16630807707483852434
10751810 167 18201722855320082273
11471102 20 17312821580923680536
11615757 297 17967249810369147797
11796584 16 17489031453343285878
12236239 1 18407761430176098845
124424 183 15841547470503703777
12500047 106 17417808413793553167
13167823 11 18342738516102105198
13288520 33 18201721751471302358
13296908 3 16200428095774386443
13675066 3 16487249989041228814
13760787 5 17385438787387915290
14386348 63 15985107422339948918
15375358 24 14692573221225265252
15653759 3 16988560225566766097
17834072 33 18411984693467884884
18186145 218 18261102006490043132
19026448 4 17275095141877165376
19422 9 18408321086042441975
1986462 14 17989487420266694397
200 152 17749103400746683885
20279233 1 15626225731917493821
20281475 54 18335411348970996818
20325693 3 18131353003504988791
20645477 56 17774727463751162233
20645477 70 16515953779704031290
22094290 60 18131068242720099489
2297311 6 17918281965036258525
231179 274 15285352938430820198
23175994 123 15554450708236363561
23402539 116 18333729100654672180
23402655 69 17749381538280598308
23557571 272 17489593324584740745
23559900 14 17917703643025743400
23596394 208 15213288682656159914
26918003 58 15123510315352826822
42 15 16487257685559326334
4990 188 18335143085556184390
573450 72 18271520923014223571
633830 44 16806164345889451314

> <PUBCHEM_SHAPE_MULTIPOLES>
302.59
10.14
1.24
1.16
3.27
0.08
0.01
-1.2
-1.58
-0.44
0.07
-0.08
-0.08
-1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.153

> <PUBCHEM_SHAPE_VOLUME>
177.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$