3240115
  -OEChem-04262423033D

 38 40  0     0  0  0  0  0  0999 V2000
    3.4870   -4.0382   -0.0030 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950    2.1704    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    3.5254   -0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118    0.7358   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    1.3748   -0.0138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -1.4952    0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2983    0.7051    0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    0.4265   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -0.9533    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -0.4501    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7471    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057    1.9316   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    1.1089   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371   -0.4212    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -2.1299    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -2.1418   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521    1.8782    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    2.4191   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969   -2.9031    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -2.9151   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721   -3.2956   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363    3.3285    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5840    2.8861    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    2.3576   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546    2.8628   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064    0.5635    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    0.5693   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916   -1.3731    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   -1.8322    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821   -1.8536   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304    2.7960   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -3.1994    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349   -3.2206   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    3.9245   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    3.9312    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564    3.7484    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872    2.2734    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    2.2669   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 14  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3240115

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
24
21
8
25
2
16
26
3
6
29
27
7
28
5
11
19
13
23
18
22
9
12
10
14
17
4
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 0.1
11 0.05
12 -0.18
13 0.43
14 0.47
15 -0.15
16 -0.15
17 0.02
18 0.66
19 -0.15
2 -0.43
20 -0.15
21 0.19
22 0.28
24 0.4
25 0.15
28 0.06
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 0.33
5 -0.85
6 -0.57
7 -0.62
8 -0.07
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 5 cation
1 5 donor
1 7 acceptor
3 4 6 10 cation
5 4 6 8 9 10 rings
6 11 15 16 19 20 21 rings
6 4 7 10 12 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CONFORMER_ID>
003170B300000001

> <PUBCHEM_MMFF94_ENERGY>
52.7439

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.715

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410292477012747593
10411042 1 17978229352964117354
107951 10 17751079318037331786
1100329 8 17691129231990374209
12592029 89 18409450322980715961
12788726 201 17324934655181633522
13257819 101 17097461372114843549
133893 2 18269294386061179745
13540713 4 18187086118878826745
13540713 5 18201716220582157485
138480 1 18266459793898385062
14466204 15 18411414050848988544
14790565 3 18337674234385916908
15042514 8 17544197537347064499
15664445 248 17982742878334814334
15927050 60 18340488988126081766
16719943 64 18265895950940374224
167882 2 18410855434448217268
17859628 97 18337668741438542000
1813 80 17983861073270527767
19591789 44 17690561209964867275
20554085 129 18058712723712322752
20600515 1 17552077299149041492
20642791 35 18341059497353254228
21133665 82 18338802325643536924
21524375 3 18197501933481993293
23366157 5 18259989245135922919
23419403 2 17824806876252114991
23557571 272 17551228463451676558
23559900 14 18267299829419822555
23728640 28 17833548277756867610
25147074 1 18131064923417222453
283562 15 17909267228351458859
3298306 158 18339650039679613820
3411729 13 18408321077442165937
5104073 3 18337123259523413129
5265222 85 18049453827233107788
532947 4 18341058475456817452
5385378 56 18412271631369079441
59755656 215 18265335187114594783
6138700 20 18411424986610229150
7364860 26 18412263904748689701
81228 2 17335350328984074963
90316 7 17544467557756682355
9981440 41 18264772245065143755

> <PUBCHEM_SHAPE_MULTIPOLES>
434.39
9.09
5.41
0.86
2.29
1.53
0
-8.57
0.08
-8.53
-0.01
-0.32
0.71
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
942.76

> <PUBCHEM_SHAPE_VOLUME>
239.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$