146149771
  -OEChem-06142410133D

 38 39  0     1  0  0  0  0  0999 V2000
   -3.5345   -0.0661    1.0860 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3567   -1.6965   -1.1957 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2253   -2.6744    0.3753 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5521   -1.0215    0.8617 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    1.8329    1.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919    1.4020   -1.5821 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791    1.4077   -0.6193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    1.3546    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321    0.1012   -1.3976 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    0.5454   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    1.0099    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097   -0.9262   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    0.9537   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805   -1.5266    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009    1.4242    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    1.7660    0.6141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6298    0.9750    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685    3.2722    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319   -2.9807    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    0.9334   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243   -0.4775   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310   -1.4397   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582   -4.1691    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030    2.0400    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941    0.4089    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3498   -1.1431   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -1.4243   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    1.5772   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163   -0.0723   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644   -1.3102    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705   -1.0609    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    1.5638    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407    1.0418   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    3.5696   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    3.5904    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    3.8285    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    1.4939   -2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701   -5.2233    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  3  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149771

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
11
57
36
52
14
8
39
53
62
2
32
61
9
56
30
41
22
12
31
13
10
60
4
58
16
24
15
6
49
20
63
33
19
46
7
48
25
44
40
50
35
59
21
5
45
28
42
27
26
34
47
38
17
23
54
51
64
3
55
37
29
43

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.23
11 0.09
12 0.09
13 0.06
14 0.2
15 0.57
16 0.48
17 -0.14
19 -0.2
2 -0.34
20 0.08
21 0.2
22 1.2
23 -0.18
3 -0.34
33 0.37
37 0.15
38 0.18
4 -0.34
5 -0.57
6 -0.21
7 -0.21
8 -0.73
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 23 hydrophobe
1 5 acceptor
1 8 donor
1 9 acceptor
5 1 9 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
08B6118B00000001

> <PUBCHEM_MMFF94_ENERGY>
18.9686

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 16555948407621545944
10319926 262 14979685433307581977
10554248 39 10881672538178158968
10595046 47 18409454678790307876
10622 236 18264764360138502466
11135609 99 18411415099780838134
11315621 136 18261954038525032026
117089 54 18341620252779750182
11809386 21 18268989795554767800
12166972 35 18040721372118183052
12633257 1 15769498741669217261
13073987 5 18343299245895252496
13533116 47 18409167714739241666
1361 4 18410013243312964590
13782708 43 18408600366312255903
13955234 65 17914044558787329240
14211702 104 18270119007472382286
14216079 64 18271805757383457479
14251764 30 18410009935686421536
14347332 77 18410292475947241232
14480069 147 18335419036894190138
14951699 99 11383821706354968562
15019793 15 18124871510834839638
15348495 7 11887953263541354572
15475509 35 18273206504979440666
15519825 34 14691702451493326127
15537594 2 18201717400659005823
17492 89 18339644413615119676
1813 80 17987814019562939869
18393751 57 10159705711848578469
19958102 18 17312822671260266658
20028762 73 18340485544290635122
20281389 69 10952057749159935467
20398071 356 18340770342912208262
20567600 247 18412260670474999830
20642791 268 12031199829321069328
21344244 181 17967258597714429226
21585481 104 17458340797950917637
22849339 104 16588313842735084515
22950370 63 18342179994254944577
23522609 53 18126035790780260809
23559900 14 18189610717582356541
2748736 6 10809333447588495687
2767999 5 11602810324609156157
2916195 48 8718556004005926289
329604 57 18411983555100915860
33382 64 18413110571636114416
351380 3 17917713534488400389
397830 11 11743547838781702677
439807 62 18409730647032901783
465052 167 18060144279493522892
5104073 3 17775283837751107232
7970288 3 18411697724906444027
8863177 126 18057884843248876043

> <PUBCHEM_SHAPE_MULTIPOLES>
429.56
18.78
3.69
1.2
1.67
2.64
0.08
17.76
2.38
3.52
-0.65
-0.35
-0.32
-1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.516

> <PUBCHEM_SHAPE_VOLUME>
253.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
