3162827
  -OEChem-06192423183D

 25 25  0     0  0  0  0  0  0999 V2000
   -3.7671    1.5197   -0.8608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554   -1.4425    0.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -0.0815    0.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059   -0.9595   -0.2485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311    0.1602    0.3098 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    1.3158    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -0.5828    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    2.1569   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    1.4259    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331   -1.9193   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -2.0941   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593   -0.2991    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457    0.8002    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    1.7157    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684    1.7904   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    3.2044   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    2.1208   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    0.8167    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    2.4642    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015    1.1032    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -2.6728   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867    1.1513    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -3.0011   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    1.5764    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147    0.3826    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3162827

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
29
22
24
39
33
20
40
23
26
38
27
30
15
10
32
34
28
31
3
16
21
6
14
18
37
35
7
8
9
36
13
2
19
17
11
4
5
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.29
10 -0.15
11 0.14
12 0.57
13 0.35
2 -0.57
21 0.15
22 0.37
23 0.15
3 0.31
4 -0.71
5 -0.49
6 0.26
7 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 acceptor
1 5 donor
3 6 8 9 hydrophobe
5 3 4 7 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
4

> <PUBCHEM_CONFORMER_ID>
003042CB00000001

> <PUBCHEM_MMFF94_ENERGY>
18.812

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18341623589530761816
10608611 8 18409166584983572681
12654215 9 18336825282322254628
12932764 1 18041003895330741995
13618510 140 18410296934186773477
13922767 16 18340199687786847418
14325111 11 18341896337102005547
14648413 74 18335990787361623403
14897335 6 18342731927653629137
15219456 202 18408885118496459425
15279308 100 18263646169412710309
15775835 57 18060142084564644361
16945 1 18127698136148563466
17041 50 18265340503608724607
18186145 218 18272663349823313345
19973954 147 18409455773600149737
21028194 46 18269276944367645992
21130352 189 18192150395519761109
21524375 3 18195528318673488386
22096605 113 18342165657854187205
230 275 18342182188835195440
23419403 2 16905479808359010626
2748010 2 18339934786973075703
305870 269 18411975897158467914
3071541 158 18336838472224687174
6049 1 18189075134906902667
7364860 26 18202006482260219402
81228 2 17187582546153872282

> <PUBCHEM_SHAPE_MULTIPOLES>
248.59
5.77
2.43
0.9
4.51
0.17
-0.05
-2.69
0.22
-1.21
-0.52
-0.01
-0.37
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
490.382

> <PUBCHEM_SHAPE_VOLUME>
150.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
