46312079
  -OEChem-04262423433D

 22 23  0     0  0  0  0  0  0999 V2000
    3.6040    1.8761   -1.1016 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    0.4338    0.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    2.2741    0.6540 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -0.3691    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -0.6089   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    0.6575   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -1.1627    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -1.8298   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    0.8908   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -0.9296    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    0.0972    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -1.9906   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444    0.2403    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043   -0.9406   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583    1.3615    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816    1.2847   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   -1.9643    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -2.6456   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608   -1.5465    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866    0.2791    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -2.9319   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764   -1.0575   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  2  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  2  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  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46312079

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.19
10 -0.15
11 -0.15
12 -0.15
13 0.38
14 -0.15
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 0.19

> <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>
02C2AA8F00000001

> <PUBCHEM_MMFF94_ENERGY>
37.3716

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18267869380305227459
10980938 120 18113614590946068732
12173636 292 18271517684677558367
122479 349 18337395946295175241
12251169 10 18188770539820537721
12491281 212 18335704978588883250
12500047 106 17988634186263959050
12932764 1 16845288384157833086
13583140 156 17386287567773841441
14144814 61 18335414690423781026
14897335 6 18199744765657055191
15442244 35 18336257943107416122
15669948 3 18271802492464683015
15775835 57 18408608058377058777
16752209 62 18130212848459779207
16945 1 18129935805852329647
1741750 31 18130509639379109409
17844478 74 16008743580910741862
18186145 218 17967810552962638526
19422 9 18334852840019086226
201361 129 18260548931093573378
20233049 118 18131626755967244160
20279233 1 16271923826680914806
20510252 161 18059859497560701843
20645477 56 18131353011926209257
20711983 171 18342176669685948278
21501502 16 18408316709354898166
21524375 3 18269830931162111735
2255824 54 17967525784120766426
23048698 100 17967805076610317271
23402539 116 17774428413372461716
23557571 272 17774718766188881416
23559900 14 17775567508030689386
23598291 2 18335134306479637574
474 4 17677615444063764812
5104073 3 18335133202841516946
57096353 35 18191862546864636470
6049 1 16988282113291187074
633830 44 18113911489313850518
7097593 13 18189602852890667506
7615 1 18263063535360537518
77492 1 18334568070812866050
7832392 63 18410575089301184476
88987 49 18060129972772700318

> <PUBCHEM_SHAPE_MULTIPOLES>
291.46
7.25
2.03
0.97
0.2
0.24
0.04
3.26
0.59
-1.53
-0.17
0.53
0
-1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
636.368

> <PUBCHEM_SHAPE_VOLUME>
158.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$