62137350
  -OEChem-04252409333D

 30 32  0     0  0  0  0  0  0999 V2000
    0.5107    1.6251   -0.1160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    0.6620   -0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889    1.1767    1.3932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    0.0487   -1.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -0.2506   -1.6255 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -1.7053   -0.8596 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798   -1.2672    1.1373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -2.4727    1.4424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762    2.3159   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308    2.1093   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    0.4744   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    0.2133    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    2.0082    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079   -0.1389    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.9252    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864   -1.3614    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -1.1871   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473   -1.3251   -1.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    3.3822   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    1.9779   -1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    2.6213   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172    2.4656    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    2.8967    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    0.2195    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926   -1.9068   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -1.9726   -2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -0.6870    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300   -2.0997    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938   -3.3418    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -2.5065    2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  2  0  0  0  0
  5 11  2  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62137350

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 0.05
10 0.26
11 0.11
12 0.23
13 0.04
14 -0.3
15 0.41
16 0.08
17 0.14
18 0.47
2 0.31
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
29 0.4
3 -0.57
30 0.4
4 -0.71
5 -0.57
6 -0.62
7 -0.9
8 -0.88
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 4 acceptor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
3 1 3 13 cation
3 1 5 11 cation
3 5 6 18 cation
5 1 3 11 12 13 rings
5 2 4 14 16 17 rings
6 5 6 11 12 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
03B4240600000001

> <PUBCHEM_MMFF94_ENERGY>
25.9207

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.428

> <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 17903937886516468213
11471102 22 17846206735778217188
11578080 2 16733522984635211516
11582403 64 16176978820259473037
12202030 40 18187367687653643515
12363563 72 18334295404961850667
12400797 245 18123188163000592367
12633257 1 18272087145595516496
128993 33 9871205959062754195
13464514 151 10809611581138301740
14115302 16 17894635816456022413
15207287 21 18053925291260476709
15664445 248 15217826629685849935
16945 1 17917427670049792836
18186145 218 11746946364909528470
18981168 100 11095898046501948529
21452121 199 18260837054299947628
21731516 1 18115610230188423769
22721475 48 18413112736120276973
232386 152 18261114011123920094
23559900 14 18051975814933527334
3797600 57 15049473755140731731
549884 4 11314848233636892709
568465 68 17774992462916476504
576247 118 16411859646500268468
81228 2 17697331615752909312
8809292 202 18053948346707939084

> <PUBCHEM_SHAPE_MULTIPOLES>
330.58
5.68
2.54
1.49
0.38
0.53
0.1
-3.48
-1.28
0.6
-0.24
-0.22
-0.41
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
723.159

> <PUBCHEM_SHAPE_VOLUME>
177.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$