66301980
  -OEChem-04262400293D

 33 35  0     0  0  0  0  0  0999 V2000
    5.0217   -0.5378    0.6732 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -1.4710   -0.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582    0.9316   -0.3210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782    0.0271   -1.5820 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    2.0061    0.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -0.1402   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -0.0411    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -0.2317   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    0.0415   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352   -0.1554   -2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   -0.0231    1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -1.5193    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614    0.8096    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    0.1400    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886   -0.4014    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -0.0699   -2.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710    0.0762    2.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    0.1577    2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -2.8962    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    3.2975   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765   -0.2312   -2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258   -0.0850    1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145    0.2052    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779   -0.0770   -3.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446    0.0898    3.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957    0.2354    2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382   -3.1060   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579   -3.6495    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -3.0254    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179    1.9178    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    3.4858    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    3.4080   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    4.0700    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 16  2  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66301980

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
6
5
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.11
10 -0.15
11 -0.15
12 0.17
13 0.41
14 -0.15
15 0.11
16 0.16
17 -0.15
18 -0.15
19 0.14
2 -0.62
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.62
30 0.4
4 -0.62
5 -0.87
8 0.62
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 4 acceptor
1 5 donor
3 2 3 8 cation
3 3 5 13 cation
6 2 3 8 12 13 15 rings
6 4 6 7 9 10 16 rings
6 7 9 11 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
03F3B01C00000002

> <PUBCHEM_MMFF94_ENERGY>
73.5522

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.764

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17676479532339903878
11582403 64 16162645629317455844
11640471 11 17846506975161335889
11725454 13 16882960972603574989
11796584 16 16154257292544058130
12236239 1 17775560931597067247
12403814 3 17988924436444314313
12553582 1 18339923693721637062
12633257 1 18261403255722973642
13134695 92 18263353716758112326
13140716 1 18265329689598465514
13538477 17 17060050445671583583
13583140 156 18342182159239741257
13965767 371 17272872917087338352
14386348 63 17530970150466529026
14739800 52 16270494535317593000
14787075 74 17338155647098016359
15842332 3 17846491556286570999
16752209 62 16272203098634620125
16945 1 18410287004628164342
17804303 29 16226055491778636869
1813 80 17914067395555313550
18219364 16 18189610729934482540
18785283 64 18115033029966355764
19049666 15 17459740432849475047
20600515 1 15647593649597977828
20645477 70 18261100873088207870
20715895 44 17340424627272094609
20739085 24 18129670669258293158
21065201 7 15936402321520642008
21756936 100 17699870684749534680
22112679 90 17418088832161089304
23175994 123 18188209797643843340
23402539 116 15410602671083889973
23526113 38 17751623382629265978
23557571 272 16877661249311307247
23559900 14 16298381345157930294
2838139 119 18268705018761744957
31174 14 18261399927133855034
3472631 163 16056879121858973529
38570 142 17913236392340257476
4409770 3 15464422348051107199
474 4 18271241746145950104
5902787 121 15213596670550280349
602551 16 15936408948771354368
6049 1 17676210138900384269
633830 44 18129677425067737628
7097593 13 17057806209190422503
7615 1 17775275067147825829
77492 1 17775279465278791623
7808743 9 15841555149831630210
81228 2 17253975465312782412
9709674 26 16588303822086057706

> <PUBCHEM_SHAPE_MULTIPOLES>
397.61
8.58
2.07
2.03
2.19
0.82
-0.15
-0.71
2.51
3.64
0.27
-2.98
0.06
1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
862.356

> <PUBCHEM_SHAPE_VOLUME>
223.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$