11385
  -OEChem-05122420543D

 25 27  0     0  0  0  0  0  0999 V2000
   -0.2233    1.2844    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734    1.0198   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301   -0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -0.6942   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893    0.5251    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -1.4777   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -1.6416    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    1.1274    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202    0.3724    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749   -1.2695   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878    1.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536   -1.0150    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083   -0.4620   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -2.5639   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681   -2.7285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096    2.2150    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973   -2.3504   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    2.5729    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574   -1.6181    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978   -0.9089   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420    1.5588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216    2.0299    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249    0.4741    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11385

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.62
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.9
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
25 0.4
5 0.31
6 0.31
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00002C7900000001

> <PUBCHEM_MMFF94_ENERGY>
57.1307

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15600610002457922565
10608611 8 18410570660920941885
10967382 1 18410575067483248710
10980938 120 18410575063457495186
11132069 177 18410851057813109233
11471102 20 18410852148803413214
11543360 7 15697707203242507168
11806522 49 18337669823432807407
12032990 46 18410862044455672239
12932764 1 17346306120293287651
13214271 11 18410572920289842191
13221675 6 18411136948021585287
13380535 76 18409449197731205274
14144814 61 18410293588264298931
14325111 11 18410855442958913569
14897335 6 18411416211206144078
15196674 1 18410575067499105447
15219456 202 18411983537620502751
15442244 35 18122906430267899666
15536298 74 18342176635669237542
15775835 57 18412547608528596808
16945 1 18338799051527652775
18186145 218 18114744836927473742
18522853 276 18412543219124891369
200 152 18131342025795388141
20510252 161 18272373040310144665
20645477 70 18270679766449157367
21267235 1 18410865342864175875
21501502 16 18410854317709195579
2334 1 18410855455938806467
23402539 116 18341603849834422855
23402655 69 18342170034320386565
23463225 33 18408322163868210710
23559900 14 18269551650940433386
2748010 2 18410857633508357215
296302 2 18409450292857805164
3312278 4 18412547621661412241
335352 9 18050568434894689655
34934 24 18410285913316106839
474 4 17096939168648573420
4990 188 18060149717285733316
5104073 3 18410012108950475779
528886 8 18411132537074289722
53812653 166 18343016709649812320
57096353 35 18411135878622117447
69090 78 18343015593084980767
7364860 26 18269837519510588262
77779 3 18411139116953579062
8809292 202 18261117387047778043
9709674 26 18411143545107624502

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
7.38
1.72
0.61
0.84
0.14
0
-1.15
0
0.03
0
-0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
677.721

> <PUBCHEM_SHAPE_VOLUME>
155.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$