67475002
  -OEChem-05042402013D

 24 25  0     0  0  0  0  0  0999 V2000
   -5.0315   -0.1077   -0.2728 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859   -1.8080    1.1677 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881   -0.6241   -0.5100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    0.2582   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961    0.3799    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    1.4598    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359   -0.5384   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -0.8463    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    1.2498   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208    0.4985    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744    1.5127    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751   -0.9594    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755    1.1366   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193    0.0319   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -1.6436   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    2.2474    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    2.1161   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048    0.5287    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740    2.3422    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -1.8256    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425    1.9161   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327   -2.1512   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.3874   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -1.2499   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67475002

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
6
5
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 0.14
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.19
20 0.15
21 0.15
3 -0.62
5 0.31
6 -0.15
7 0.17
8 0.19
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
6 3 5 6 7 10 11 rings
6 4 8 9 12 13 14 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>
0405963A00000002

> <PUBCHEM_MMFF94_ENERGY>
39.5547

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410849988456436416
11132069 177 18260263088261742569
11471102 20 18201719565612627272
12032990 46 18335425685909083547
12236239 1 15769777965766092236
13296908 3 18413392029401164390
13538477 17 16008752454212857665
13544592 145 18409735044947544167
13571099 22 18344150293131685016
13581323 91 17458053880781065640
14993402 34 16805328785951179511
15219456 202 18413106186374258784
15279308 132 18260548922224187554
15375358 24 18338513144529892680
15848702 151 18060424582059985263
16945 1 18338231574673381329
18186145 218 18336543820151363525
19026448 5 17132116857741444297
19049666 15 18338796715318722936
200 152 17561081401827275101
20201158 50 18341896298769111594
20279233 1 18410857685248275322
20510252 161 18408599249826857441
20528008 55 18410853299991817945
20645476 183 16153716452480960939
20645477 70 18131070411525863438
20671657 53 18059303037360737510
20871999 31 18115040618772446628
22713019 99 18411142407057199255
23402539 116 18261659472044358829
23402655 69 18201996625384277709
23557571 272 18044101373745924442
23559900 14 18334297578526272470
2748010 2 18190185774378432027
3286 77 18202002109804118773
3323516 105 18411419466759920463
43471831 8 17677041357239013787
474 4 15911617259636273256
4990 188 18411697673540578559
57812782 119 18411978065800415165
633830 44 18336818728508122813
69090 78 18271519883906659023
7364860 26 18190166893586485882
77492 1 15769777969997762500
81228 2 17826236482240209643
9709674 26 18338237179627197806

> <PUBCHEM_SHAPE_MULTIPOLES>
298.31
7.82
1.63
0.96
3.31
0.09
0.02
0.86
-1.26
-1.05
0.09
-0.11
0.13
1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.761

> <PUBCHEM_SHAPE_VOLUME>
168.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$