71303148
  -OEChem-04262422063D

 22 23  0     0  0  0  0  0  0999 V2000
   -4.0979   -2.1639    0.5673 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -0.8046    0.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591   -0.3278    0.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    0.1872   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    0.3231   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -0.7228   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614    0.9638    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    1.5341   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.8563   -0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494    0.8301    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823   -0.0798    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195    1.5916   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595    0.4523   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -0.7104    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -0.2166    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -1.3346   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872    1.6746    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498    2.4203   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058   -1.5695   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    1.4413    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246    2.5221   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    0.4869   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  5  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71303148

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.15
11 0.07
12 -0.15
13 -0.15
14 0.49
15 0.48
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
3 -0.56
5 0.31
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
043FFFEC00000002

> <PUBCHEM_MMFF94_ENERGY>
38.2313

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18341326713202085384
10608611 8 18342733005564346129
11046707 91 18333732455087466091
12032990 46 18342459261317316960
12236239 1 16660645141826608509
124424 183 18343297050512446552
12500047 106 18262230024269313501
13167823 11 18113896035911106890
13214271 11 18343016683943286189
13288520 33 18334296469786503887
13675066 3 18131626794843248530
13760787 19 18041275474380841490
14252887 29 16988572286109344086
14993402 34 15647050490705902706
15219456 202 18273210919646729225
15309172 13 17132115749212698879
15653759 3 18410291415042599617
17804303 29 18411982489764514057
17834072 33 17822296812050477100
18175812 5 18342172288877588477
19026448 5 17676207957626709812
19141452 34 18201164373103891735
1986462 14 18334857216611522029
200 152 17060048238417076557
20201158 50 18202283571990697543
20279233 1 18343867693042354575
20645477 56 18262518083674008261
20645477 70 17273695360374602614
22485316 2 18261390018707600210
23175994 123 17632861918856272408
23402539 116 18040149617318163750
23402655 69 17702654433310914333
23557571 272 18410575050562303949
23559900 14 18267303132471167462
26918003 58 18060703900994807379
4214541 1 18335701624203672116
474 4 14763191602167195138
5104073 3 18413386553238897488
573450 72 17968366862727588176
77492 1 16660363671181807885
77779 3 18335421262008528516
8809292 202 18410294735205358787
9709674 26 18341898437621004087

> <PUBCHEM_SHAPE_MULTIPOLES>
300.6
9.27
1.59
0.86
5.42
0.21
0
2.32
-0.64
-2.09
-0.08
0.16
0.02
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
644.545

> <PUBCHEM_SHAPE_VOLUME>
165.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$