65271313
  -OEChem-04192419233D

 42 43  0     1  0  0  0  0  0999 V2000
    2.1691   -0.3784    1.9316 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -0.6583   -0.7815 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.0806   -1.8147    0.9833 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052   -1.3695   -0.3948 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   -0.0946    0.9361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -1.3308    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -2.6743    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    0.7719   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -2.5762    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    1.5178   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -1.2617   -1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811    2.0569   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    1.6701    1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -1.2744    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    2.7481   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    2.3613    1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268    2.9004    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -0.6912   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645   -0.6284   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    0.7259   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848   -1.4911    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548   -0.7538    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969   -3.1470    1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -3.3583   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137    0.9529    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006    1.2176   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -2.1241   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -3.5854   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9433   -1.1849   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -0.7694   -2.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -2.3161   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -1.7092    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    1.9429   -2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    1.2913    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    3.1660   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376    2.4865    2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    3.4386    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757   -0.8341   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380   -1.4141   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    0.9503   -2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8801    0.7160   -2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375    1.5363   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 14  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65271313

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
61
13
5
22
62
12
34
48
21
35
47
59
36
8
18
64
58
31
53
54
23
44
20
19
63
10
33
3
39
24
2
16
42
28
26
14
7
51
45
55
37
29
41
52
32
15
25
49
60
57
65
6
4
11
38
43
9
17
30
27
50
66
40
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.18
10 -0.14
11 0.27
12 -0.15
13 -0.15
14 0.46
15 -0.15
16 -0.15
17 -0.15
18 0.34
19 0.18
2 -0.81
3 -0.85
32 0.4
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.51
6 0.27
8 0.41
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 cation
1 20 hydrophobe
1 3 donor
3 3 4 14 cation
3 4 5 18 cation
5 1 4 5 14 18 rings
6 10 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03E3F61100000001

> <PUBCHEM_MMFF94_ENERGY>
31.4106

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18336823095983265607
10730089 88 18057064440250439206
11112241 14 16985170572736684616
12054548 360 18339929336933786214
12553582 1 18409446990397408081
12596599 1 17775280543310334209
128993 33 17475810753156987552
13994607 96 16953135064921688606
14251740 79 18054524504055730006
14251757 17 17974862966545857812
17357779 13 18271799172328187035
17492 54 18113899394174300517
192875 21 17241319158595762040
20600515 1 18266156474475420680
20715895 44 17029627874212977525
20775438 99 17264092531062005119
20905425 154 17761490696028899775
21141583 151 18342173349955809784
23557571 272 18343578556250189378
23566358 2 18120662593455560588
2748010 2 17902777893465380035
44154327 71 18119532024982408065
469060 322 15938977510949763690
5312544 6 17188687542634811577
6034566 193 18045523935967029357
81228 2 18412543189007561611

> <PUBCHEM_SHAPE_MULTIPOLES>
395.52
6.75
3.52
1.79
3.9
1.02
-0.06
-2.44
-3.68
-1.86
0.5
0.96
0.34
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.798

> <PUBCHEM_SHAPE_VOLUME>
234.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$