162321
  -OEChem-10101915203D

 40 41  0     1  0  0  0  0  0999 V2000
    0.6496    2.0837   -0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    1.5666   -1.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912   -2.2845   -0.0615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486    0.0031    0.1562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5419   -0.8918   -0.5332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9453    0.4119    1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    1.1281    1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290   -0.6859    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448   -0.3634   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949    1.2964   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    0.5486    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083   -1.0438   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -0.9443    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -3.1080   -0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -1.6676   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8307   -1.5681    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -1.9296    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263    3.3639   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    4.0848    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -0.8973   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    1.0651    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -0.4838    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619    2.1882    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    1.0921    2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204   -0.7079   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050    0.9025    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -2.3370    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -0.8462   -2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -0.6873    2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -2.9319   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105   -4.1595   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -2.9952   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -1.9484   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460   -1.7730    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885   -2.4151    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    3.1857   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    3.9548   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278    5.0545   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    4.2410    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093    3.4855    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  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
 17 35  1  0  0  0  0
 18 19  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>
162321

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
5
8
7
4
3
6
11
2
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
10 0.66
11 -0.29
12 -0.15
13 -0.15
14 0.27
15 -0.15
16 -0.15
17 -0.15
18 0.28
2 -0.57
25 0.15
26 0.15
27 0.36
28 0.15
29 0.15
3 -0.9
33 0.15
34 0.15
35 0.15
4 0.2
5 0.41
7 0.14
8 -0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
6 4 5 6 7 9 11 rings
6 8 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00027A1100000001

> <PUBCHEM_MMFF94_ENERGY>
47.78

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16472089618202400648
10756046 5 18268434710081838263
11578080 2 17459726238103947028
12423570 1 13266395649713353825
12592029 89 17539112266019458976
13083527 12 17830702668233202666
13172582 1 18338242548594670291
133893 2 17969779876845444892
13764800 53 17542511535303318744
14181834 199 18336542828145715741
14943834 7 18198072558620860129
14955137 171 17835564511256611121
15309172 13 18052263894836560291
1601671 61 18048322141888921737
16945 1 18413670218865095527
19868273 325 18263927626988076916
200 152 16878800287486646170
20510252 161 17978509737445740208
20600515 1 18200596895521041842
20723712 36 17838371530119885177
21330990 113 17693108361594182057
21421861 104 18122352543017622835
21452121 199 18054772143053235579
21524375 3 17616811475821234572
22112679 90 18337685139038304086
22344851 341 17978238475542543759
23402539 116 18126833911466760830
23419403 2 17264064892803983475
23557571 272 18268429032530815350
23559900 14 18060137664921970823
2748010 2 18192414295411584468
43471831 8 17833549372467255556
465052 167 18043840665854332515
589210 1 18196945572045158403
6442390 28 16829821214835445280
6992083 37 18269567060892532659
7364860 26 18268715089472726845
81228 2 18270388413137485683
90316 7 18193266399943312242

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
4.7
4.02
1.43
0.53
3.93
0.27
-2.68
0.61
1.51
-1.06
0.02
-0.02
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.479

> <PUBCHEM_SHAPE_VOLUME>
209.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$