9503
  -OEChem-10171907353D

 38 38  0     0  0  0  0  0  0999 V2000
    2.1565    0.0004    1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115   -0.0023   -1.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    0.0006    0.3787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017    2.4989   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017   -2.4990   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803    1.2081    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -1.2079    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543    0.0000   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674    1.2081    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673   -1.2079    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    0.0001    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0642    2.6775    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157    2.6784   -1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150   -2.6783   -1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -2.6775    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    0.0002   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    0.0005   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    3.3265    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -3.3265    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043    0.0000   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    2.1442    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -2.1440    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093    3.6729    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121    2.5736    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576    1.9394    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    3.6739   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833    1.9403   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968    2.5751   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825   -1.9403   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -3.6738   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -2.5748   -2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127   -2.5737    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -3.6730    0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578   -1.9394    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    0.0004    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128    0.8847   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130    0.0138   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -0.8978   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 35  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9503

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 -0.15
11 0.08
16 0.78
17 0.3
2 -0.57
20 0.15
21 0.15
22 0.15
3 -0.73
35 0.37
4 0.14
5 0.14
6 -0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
3 4 12 13 hydrophobe
3 5 14 15 hydrophobe
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000251F00000001

> <PUBCHEM_MMFF94_ENERGY>
41.5807

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11322862 65 18269849622569757335
12138202 97 18341889632816260158
12173636 292 18197220234977566469
12500047 106 18340200779098963020
12532896 13 18268150846950258351
12553582 1 18193548089463406482
13140716 1 18266743669877820249
13681431 1 17616802671438431929
14508225 48 18267010842323603237
15309172 13 18194122906796335057
16945 1 18410562994662450315
17357779 13 18128235978060704919
1741750 31 18268990895271942152
17539 30 18341600564543202591
1813 80 17981906425037900983
19141452 34 17702954776021102951
20361792 2 18052254287058158935
20645476 183 18263356993253910093
20645477 56 18338522945682373672
20711985 344 18339066181588135515
20871999 31 18342168955961887292
21041028 32 18120949553453537995
21160774 45 18335976489932686965
21202864 24 18341910571214553105
21339142 126 18342460391020783999
21426921 1 18410014351371737768
21524375 3 18118120273384852985
22112679 90 18123492710784099825
22224240 67 18270129994362930825
22620623 9 18202003247986198710
2334 1 17905599253144580307
23402539 116 18262235629281015806
23419403 2 17129842049513635457
23557571 272 18272941522513661268
23559900 14 18200873956168301082
2748010 2 17978489147398903473
3071541 250 17902517321819886875
394222 165 17683240261651148240
458136 41 17837500652639086201
559249 180 18264482881067531474
573450 72 18261380132336431074
58779409 54 18340472435316107575
59755656 520 18198629826016427401
6049 1 17988634259621165232
68521 5 18335700593606680435
7364860 26 17187285115552647699
7615 1 17749656446848405864
81228 2 18337942489468316065
9925002 15 18115604749794869509

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
7.21
3.5
1.18
13.47
0
-0.35
0
-0.84
-6.12
-0.48
-0.55
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.294

> <PUBCHEM_SHAPE_VOLUME>
195.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$