8211
  -OEChem-10091912183D

 52 51  0     0  0  0  0  0  0999 V2000
    7.6838    0.2200    0.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176   -0.4660   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    0.2491    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757    0.2932    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -0.4924   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420   -0.4040   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763    0.2411    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018    0.3375    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337   -0.4860   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658   -0.3434   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    0.2127    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4580    0.3714    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4878   -0.5014   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7221   -0.3227   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9760    0.4181    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9450    1.3499   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8398   -0.6770    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -0.5613   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -1.4818    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    1.2709   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    0.3286    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050    0.3702    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407    1.3157   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -0.5877   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -1.5082    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206   -0.4594   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -1.4342    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944    0.3203    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    1.2626   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686    1.3736   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361    0.3739    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028   -0.5730   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363   -1.5081    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1173   -0.3969   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986   -1.3771    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719    0.2848    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    1.2396   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4992    0.4397    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4318    1.4004   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4526   -0.6375   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -1.5082    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6995   -0.3794   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7586   -1.3507    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9834    1.4416   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8685   -0.0934   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0427    0.4637    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278    2.0773   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1057    1.0315   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8385    1.8937   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6769   -1.4889    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7337   -0.1400    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0508   -1.1183   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8211

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.81
13 0.27
16 0.27
17 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 cation
1 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000201300000001

> <PUBCHEM_MMFF94_ENERGY>
3.658

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18410578397127297977
11638347 137 9871756793066583244
14123256 10 18410855455838475751
14251764 18 17775007873000697682
14251764 46 18259423022897463419
14428016 248 18410299116404771049
15510794 2 18040439888894877283
155225 1 18187367675745240316
16120349 18 18334012826479394340
21150785 3 18343301465749278883
22224240 67 16443065010657136954
232437 2 18409448080955292755
23521765 1 18342175566111487595
23581129 1 18409448085244615011
246663 6 14764630819726913227
28498 318 12463575071150256552
33684 2 18272932717487741626
4325135 7 18060138743122214677
59682541 35 15719395044752591161
67123 10 18335139799953545591
8209 1 18131069333778903675

> <PUBCHEM_SHAPE_MULTIPOLES>
344.87
36.02
0.87
0.7
15.23
0.11
0.02
3
2.36
-0.96
0.08
-0.16
0.04
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.932

> <PUBCHEM_SHAPE_VOLUME>
224.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$