131195
  -OEChem-04242419203D

 40 42  0     1  0  0  0  0  0999 V2000
    5.7656    0.0250   -0.2178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830   -1.8823   -0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -2.1650    1.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -0.2126   -0.4556 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4590    0.0730    0.9391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4731    1.0246   -1.1598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9139   -0.0416    1.0292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1930    0.9097    0.0338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9374    0.9739   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290    1.5154    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262    2.1500   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111    0.6855   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676   -0.5373   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218   -1.4819    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329    1.2094    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607   -0.0419   -1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    1.0049    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -0.2465   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647    0.2768   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -3.2392   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -0.6238    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326    1.1063   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    0.2236    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957    1.9235    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016    1.8644   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046    0.1207   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906    2.0642    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    1.5295    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419    2.4772   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771    3.0302   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4966   -1.4570   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054   -0.7330   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9413    0.2477   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.7766    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -0.4814   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    1.4183    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565   -0.8190   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -3.4282   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -3.9227   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -3.3991   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131195

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
12 -0.14
13 0.27
14 0.66
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.43
20 0.28
3 -0.57
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.81
5 0.27
6 0.27
7 0.06
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 cation
6 12 15 16 17 18 19 rings
8 4 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0002007B00000003

> <PUBCHEM_MMFF94_ENERGY>
58.5332

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17703515380926849877
11315181 36 18411704318409029152
11370993 70 18131631192573625518
12236239 1 16370723738472078524
12500047 106 18412262844239914246
13004483 165 17697587054775210366
13538477 17 17023468671718618264
13581323 91 18186518830285743472
15042514 8 18192998334029189931
15209289 33 18342744009175275169
15309172 13 18040438771770479897
15375358 24 18059859459222351108
15775835 57 18334573508098856169
16752209 62 17895184502448825444
16945 1 18340777051829803527
18186145 218 18201158758695094312
19930381 70 17912935989247488630
200 152 15482672368824883284
20645476 183 17022902380117220946
21524375 3 18334577927641575667
23402539 116 18343858926835028269
23419403 2 17255177346901198171
23557571 272 17979906439124774578
23559900 14 18200305666932526408
25 1 18198911318204538816
257057 1 17404013120531049879
3380486 145 17624700445991111307
465052 167 16952281891332962329
5845 1 8862941667235635491
59755656 215 18412827954382765063
69090 78 18271804661328091839
7364860 26 17980196383782234799
74978 22 18339924930408318264
81228 2 17974848672588572739
90525 40 17458061556124837932
9709674 26 17917436457848234382

> <PUBCHEM_SHAPE_MULTIPOLES>
396.74
7.96
2.25
1.36
8.46
1.83
-0.11
-2.04
0.89
-1.42
-0.08
-0.23
0.06
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
840.822

> <PUBCHEM_SHAPE_VOLUME>
223.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$