16086368
  -OEChem-05032421133D

 32 33  0     1  0  0  0  0  0999 V2000
    3.8483   -1.1253   -0.1534 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869   -2.4704    0.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.6688    0.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477    0.9552   -0.7783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871    0.4099    0.4099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8019    1.8229    0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -0.1280    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    2.2375    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529    0.9066    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    0.4432   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962   -1.4469    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    0.6448    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -1.7210   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112   -0.6825    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642   -3.7889   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221    2.2741   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500   -0.1710    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593    1.7652    2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    2.5659    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    2.8923    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    2.7287   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679   -0.5670   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720    1.0561   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554   -2.7275   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812    0.3723   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374    0.9173   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -4.4752   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -4.0780    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -3.9048   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536    2.9660   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651    2.8401   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267    1.5258   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16086368

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
11
9
8
1
5
12
6
10
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.11
10 0.27
11 0.08
12 0.08
13 -0.15
14 0.11
15 0.28
16 0.28
2 -0.36
24 0.15
25 0.36
26 0.36
3 -0.36
4 -0.99
5 0.14
7 -0.14
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00F5756000000003

> <PUBCHEM_MMFF94_ENERGY>
58.6742

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18336835311418972806
10967382 1 18267306439179156482
11680986 33 18412543245480179714
12138202 97 18264205983755175341
12423570 1 14301047481561498786
13140716 1 18411704330734859834
13380535 21 18266754656187904658
13380535 76 18342453742643115594
13583140 156 17240199945530961000
14178342 30 17837762331694720504
14614273 12 17974568301539737308
14911166 2 18338518543319601566
14993402 34 18264491698270892886
15219459 52 18410013213073626444
15490181 8 18270133317770240162
16945 1 18339089181106188042
18186145 218 18336536136665880805
193761 8 18267307714921560970
19591789 44 18338802316099047427
20510252 161 17693948801042784688
20645476 183 18188216497476346726
21160774 45 18194411223628918195
21501502 16 18266464385313584394
22802520 49 17914923012985212444
2334 1 18195530522108028626
23388829 49 18125434207415708713
23402539 116 18199171915572103126
23419403 2 15750542061451559914
23552423 10 18125159325546165153
23559900 14 18200037386654888188
23598291 2 17410211707858785399
25 1 18190735333050942885
2748010 2 18268998759457352586
3060560 45 18264479598899737991
352729 6 18412833485963343746
43471831 8 18050566240261892450
54173680 148 18339645645780733970
7364860 26 17333372298870626922
74978 22 18409453604805111126
81228 2 17903358448136293987

> <PUBCHEM_SHAPE_MULTIPOLES>
318.5
5.14
3.42
0.87
0.08
2.47
0.1
-1.46
1.37
0.43
0.1
-0.25
-0.33
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.78

> <PUBCHEM_SHAPE_VOLUME>
188.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$