151103
  -OEChem-04262405203D

 30 30  0     0  0  0  0  0  0999 V2000
   -0.1696   -0.4325   -0.8984 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -0.0488   -0.9806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -0.3869    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    1.0507    0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400   -1.3513    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672    1.5205   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -0.8677   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5415    0.5542    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -0.2396   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    0.1982    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072   -1.1319    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    1.1350    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263   -0.7226    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285    1.7432    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    1.1106    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512   -1.4648    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399   -2.3457    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816    1.6218   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752    2.5154    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867   -1.5440   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992   -0.9077   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204    0.5649    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613    0.8892   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882    0.6931    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103   -0.9805    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -1.7880    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -1.6633    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4596    1.3440    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.0880   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984    0.7039   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151103

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
16
14
3
4
15
2
13
7
12
5
10
8
9
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.55
10 0.25
2 -0.55
3 0.25
9 0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 9 cation
3 10 11 12 hydrophobe
6 3 4 5 6 7 8 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>
00024E3F00000001

> <PUBCHEM_MMFF94_ENERGY>
6.7617

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.412

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 13767923529105810604
107287 299 16559041484211908278
10857977 72 17918277575363391179
11062470 55 18408040736204744583
12162725 195 18341612594551490984
12251169 10 18113901571933754860
12932764 1 18262250940443481804
13675066 3 17240203205558675285
14144814 61 18040999531295608074
14325111 11 18411138017478855040
15669948 3 18271240624721726918
15775835 57 18334016072983767288
17846911 113 18131631149766123889
20201158 50 17989209239477126217
20528008 55 18408600379001718892
20711983 138 12468639434603186109
22485316 2 11891336465130695300
23402539 116 18410846681969461159
23557571 272 17632307799645411069
23559900 14 18200878370661536430
3248919 1 17632019654273201194
369184 2 18335141985828109731
57812782 119 18272086067585098302
6333449 129 18202283598113935637

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
6.84
1.41
0.98
3.1
0.11
-0.07
0.82
0.66
-0.36
0.23
0.3
-0.1
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
462.648

> <PUBCHEM_SHAPE_VOLUME>
142.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$