6902581
  -OEChem-04232401313D

 39 41  0     0  0  0  0  0  0999 V2000
   -2.7243   -2.4714    0.3572 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -0.8086   -0.2119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    0.2953   -0.5893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684    0.0944   -0.3016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882    2.5802   -1.0766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -2.0368    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -2.2260    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943   -0.8329   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -3.0223    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   -2.6335   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -1.9980    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -2.8128   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -2.1773    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148   -2.5848   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4486   -0.3246   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    1.0360    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    2.2816    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    3.0296    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688    0.8096   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    4.1953    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151    4.5543   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877    3.7202   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2377    1.3326    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -4.0393    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -2.8141   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -1.6791    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -3.1296   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788   -1.9992    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916   -2.7241   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    0.7652    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247   -0.6348    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375   -1.1303   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392    2.7393    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313    1.2206   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.8226    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    5.4583   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    3.9553   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8835    2.1529    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3219    0.9582    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  2  0  0  0  0
  4 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6902581

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
19
13
15
9
3
10
7
5
16
8
2
20
6
14
11
12
18
4
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.24
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.38
16 0.3
17 0.4
18 -0.15
19 -0.29
2 -0.11
20 -0.15
21 -0.15
22 0.16
23 -0.3
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.49
30 0.06
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.7
5 -0.62
6 0.07
7 0.03
8 0.64
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 23 hydrophobe
1 3 acceptor
1 5 acceptor
3 2 4 8 cation
5 1 2 6 8 9 rings
6 5 17 18 20 21 22 rings
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0069533500000001

> <PUBCHEM_MMFF94_ENERGY>
75.5347

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17330546554530061297
102385 1 18265897054452018275
1100329 8 18410012113757580499
11049842 53 17900552473325555284
12293681 160 18117023029916969558
12549972 3 17822591485540894739
12788726 201 17974856064480918858
12930653 34 17976261558358349567
13140716 1 18192703677560042360
133893 2 18048564261378666382
13540713 4 18115027536930388275
13590594 115 18123480384444888065
13899415 154 18265906769519777099
14020679 6 17894624885411034899
14022347 108 18265055721518466562
14466204 15 18048594816582917281
14849402 71 18410303493155722545
14955137 171 18267033764933625531
15081414 286 18341048514910751673
15210252 30 18336835173668879966
15230672 131 17975980079841780132
15475509 8 17842015298758759751
15664445 248 18269563749473215278
16988056 13 18265881472479396069
17980427 23 18199726159342245174
18785283 64 18335985341638484577
20600515 1 18268994193780769710
20642791 105 17466213142228601918
20642791 178 18116995692539450192
20642791 239 18044124356564234118
21033648 29 17415255266886155643
21285901 2 17700134292335519622
21304253 13 18340763719908523057
23366157 5 18115864264382073547
23558518 356 18265319798089108651
23559900 14 18342454854929063955
23728640 28 16607443412402211154
24771293 8 18200858596246802098
266924 87 17835795679398077935
283562 15 17832430791322290098
3298306 158 18124605438094967148
469060 322 17905617605107475904
5939293 188 18411131433568732170
6443956 14 18412543176307249592
7399639 24 17699552668339139574
81228 2 17980211785503615242
9841814 1 18188481394069283523
9981440 41 17979066416768067425

> <PUBCHEM_SHAPE_MULTIPOLES>
457.25
8.52
6.56
1.15
16
6.57
-0.01
0.34
-0.06
-8.48
0
-0.91
0.23
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
968.367

> <PUBCHEM_SHAPE_VOLUME>
256.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$