637026
  -OEChem-04252404363D

 40 41  0     0  0  0  0  0  0999 V2000
    5.8161   -0.1555   -0.5280 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    1.6611   -0.2468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -2.9171    0.2456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    1.8830    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    1.0989    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845   -0.2096    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -0.4535    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -1.1850    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    0.7359   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    2.0561    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287    3.3655   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640    1.2998   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -1.9825   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -1.5756    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    0.8599   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -1.4662    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -0.2662   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    0.8777   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539   -3.6265   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255   -1.8909    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -0.7100    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104    2.6136   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    2.7411    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    1.1228    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850    2.4813    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    3.9425    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    3.3870   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929    3.8887   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    1.2255   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -2.5442   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -1.3101   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267   -2.5192    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    1.8008   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -2.3388    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614   -2.4067    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415    0.4900   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033    0.9001    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   -4.2073   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600   -2.9391   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -4.3291   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637026

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
15
16
7
12
2
10
9
14
8
11
13
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
12 -0.29
13 0.27
14 -0.15
15 -0.15
16 -0.15
17 0.11
18 -0.3
19 0.27
2 0.03
22 0.27
29 0.15
3 -0.9
32 0.15
33 0.15
34 0.15
35 0.36
36 0.15
37 0.15
4 0.32
5 -0.33
6 -0.18
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0009B86200000001

> <PUBCHEM_MMFF94_ENERGY>
35.3512

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.765

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411982459832047222
10756046 5 18189338029465012788
11578080 2 17630597032646112177
11680986 33 18198330939300568081
12553582 1 18265611181154431699
12715332 25 18411982438715413067
13140716 1 18263659496649348320
13583140 156 16515695403146074472
13631057 29 18341611572729193086
14178342 30 18336812127328011858
14508225 48 18265328585021802316
15309172 13 18049167674334949937
16087824 20 18409168784766658901
16945 1 18335987454520093504
17539 30 18411693314064292839
18186145 218 17981890739901510904
200 152 18339919308085365013
20775438 99 16616402147352279215
20871999 31 18335697277712917807
21160774 45 18335977589285968397
21501502 16 18334580140071641218
23402539 116 18341887451105171429
23402655 69 18192143807050978972
23419403 2 16819618219391462325
23557571 272 18342463676675878006
23559900 14 18341603841888527624
2748010 2 18194395825797050913
34934 24 18187364277639423802
54173680 148 18410291428069958635
58779409 54 18410568500488965143
69090 78 18263645078201042104
7164475 11 18337393837471754494
7471813 234 18125155197687007095
81228 2 18335422434286583649
9709674 26 18270965631288392542

> <PUBCHEM_SHAPE_MULTIPOLES>
386.99
8.42
3.59
0.97
9.98
1.7
-0.14
1.89
2.06
-5.46
0.48
-0.5
-0.11
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
795.401

> <PUBCHEM_SHAPE_VOLUME>
230.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$