3677
  -OEChem-05082407053D

 29 29  0     0  0  0  0  0  0999 V2000
    3.1107   -0.2518   -0.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536   -0.3279    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476    0.0328   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    0.6616    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   -1.7594    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    0.0637   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    1.0961   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -1.0924   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    1.2470    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -1.0642   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    1.2751    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870    0.1194    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411    1.0227   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672   -0.6644   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280    0.4516    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    0.5755    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974    1.7062    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -1.8735    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -2.0340    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -2.4889   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.9027   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    1.3945   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437    1.1112   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    1.8746    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -2.0188   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    2.1544    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4173   -1.9638   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590    2.1969    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359    0.1414    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 22  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
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3677

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 -0.15
11 -0.15
12 -0.15
2 0.27
21 0.36
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
6 -0.14
7 0.27
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
3 2 4 5 hydrophobe
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00000E5D00000001

> <PUBCHEM_MMFF94_ENERGY>
31.5238

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17022903471313116718
10857977 72 18271801354609241385
11062470 55 16298384669314800885
12346645 44 18335985341501269556
12932764 1 18059847372572456903
13296908 3 15502652667896102075
13380535 21 18343029852033576999
14144814 61 18411135814303031033
14325111 11 18411421682873101517
15279307 12 18335420162112246683
15669948 3 18272083920376030071
15775835 57 18341055129334408953
16945 1 18339629131499053251
19422 9 18410296895537037198
201361 129 18336271141430932666
20233049 118 17845935126462977896
20645464 45 17274805974350406818
20871998 184 18059580247440562103
21061003 4 15068631473696496101
21730867 7 14345792734440432760
22445834 79 18261389984274171363
23235685 24 17967812773138873258
23236772 104 18260550051900618115
23552423 10 18261106314474252683
3248919 1 18187633696173624451
369184 2 18342165644947991411
7364860 26 18340487747233642638
74978 22 11599715207755807084
8030462 33 18341036467648909679
81228 2 15479536681610418975

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.56
1.5
1.03
0.19
0.21
-0.18
-0.71
0.2
-0.07
-0.16
0.52
-0.06
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
487.858

> <PUBCHEM_SHAPE_VOLUME>
143.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$