63759002
  -OEChem-04262417043D

 33 34  0     0  0  0  0  0  0999 V2000
   -0.2488    0.6715   -0.4933 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -0.9588    0.2095 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    1.2210   -0.4946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003    2.5658    1.4135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507    0.6814   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -0.0121   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466    2.1648    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549   -0.0101    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -1.3970   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840    0.2930   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -1.3951   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115   -2.0887   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -1.2880    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    0.8249   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272   -0.4291    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -2.6663    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    1.8230   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    2.6614   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718    2.5500    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    1.6521   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    0.5140    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -1.9736   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8233   -1.9334    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379   -3.1657   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532   -0.7204    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676   -3.2152    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960   -3.2263    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -2.6255    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9248    2.0351    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545    2.7661   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    1.4443   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    3.5810    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109    2.3237    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 10  2  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63759002

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
23
20
14
22
6
21
5
17
7
19
9
16
2
18
15
12
11
8
13
4
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.6
10 0.72
11 -0.15
12 -0.15
13 0.17
14 0.17
15 -0.15
16 0.14
17 0.14
2 -0.62
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.62
32 0.36
33 0.36
4 -0.99
5 -0.14
6 0.1
7 0.41
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 4 cation
1 4 donor
4 1 2 3 10 cation
6 2 3 10 13 14 15 rings
6 5 6 8 9 11 12 rings

> <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>
5

> <PUBCHEM_CONFORMER_ID>
03CCE29A00000001

> <PUBCHEM_MMFF94_ENERGY>
52.8252

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18268427004551813027
10616163 171 18411701001761022503
10759866 29 18409733954268353084
12107183 9 17833267519464663264
12173636 292 18271518724101737973
12251169 10 18410289173006445494
12346645 44 18409449232454576836
12553582 1 18127120003876452887
12932764 1 17560790069816328110
14144814 61 18409728434950443685
14178342 30 18265878178128190482
14289901 80 18409728460841573594
14787075 74 17980760764039107940
15196674 1 18408321103117095519
15375462 189 18339081596246755883
15442244 35 18265612083197192810
15536298 74 18410572890394019006
15669948 3 18201995564453379359
17492 89 18409446955917149603
19050596 39 18409163329081786338
19422 9 18336546027748690418
200 152 18338227280265423767
201361 129 18408325471573381228
20279233 1 15213296443382410568
20442098 301 18341887502449677958
20510252 161 18273501160957490297
20645477 70 18260818289667491895
21267235 1 18408892832036612182
21501502 16 18409445856309692638
22445834 79 18334573508072670723
2255824 54 18113620080146673886
2297311 6 18058467545414182685
23402539 116 18059849580929329103
23463225 33 18408881806739389031
23559900 14 17987522498551605446
23598291 2 18335985251228127454
312423 11 18335994077196023078
3312278 4 18337392763582172207
4214541 1 18411136905288190252
474 4 17823141279830406060
4990 188 18272384083293249764
5104073 3 18408321081541753680
53777708 50 18410293575569554546
57096353 35 18337107994159739846
58051976 100 18263082132600461087
603831 33 18268981141253708382
6992083 37 18190748526795175085
7097593 13 18192425264916268666
7364860 26 18410008819681051678
77779 3 18409730664191561630
9709674 26 18408045117077349794

> <PUBCHEM_SHAPE_MULTIPOLES>
329.93
8.24
2.69
0.85
2.14
0.07
-0.16
-0.34
0.02
0
-0.65
-0.02
-0.13
-1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.153

> <PUBCHEM_SHAPE_VOLUME>
181

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$