2812
  -OEChem-03112023263D

 42 45  0     0  0  0  0  0  0999 V2000
    0.6462   -0.1889    2.7630 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -0.0896   -1.7148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -0.9044   -3.5599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541    0.0030   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -1.1183    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -0.0743    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    1.3132    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.1960    1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -1.8700   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572    0.9030    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    2.2192    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -1.1236    1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    1.3563   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    0.8548   -2.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -1.1218   -2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    0.3259   -3.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   -2.1817    1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -2.8556   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7156    0.8308    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    3.3566    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   -1.1959    1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    2.4937   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066   -3.0115    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162   -0.2187    1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863    3.4938    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -1.7775   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603    1.7234   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    2.1549    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -1.9664    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    0.6113   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    1.8223   -2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033   -2.0052   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    0.7753   -4.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -2.3156    2.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052   -3.4900   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633    1.5887    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    4.1312    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -2.0242    2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    2.6027   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356   -3.7760    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979   -0.2782    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    4.3787    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
 10 19  1  0  0  0  0
 10 27  1  0  0  0  0
 11 20  1  0  0  0  0
 11 28  1  0  0  0  0
 12 21  2  0  0  0  0
 12 29  1  0  0  0  0
 13 22  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 23  1  0  0  0  0
 17 34  1  0  0  0  0
 18 23  2  0  0  0  0
 18 35  1  0  0  0  0
 19 24  2  0  0  0  0
 19 36  1  0  0  0  0
 20 25  2  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2812

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.3
15 0.04
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 0.05
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.69
40 0.15
41 0.15
42 0.15
5 -0.14
6 -0.14
7 -0.14
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
3 2 3 15 cation
5 2 3 14 15 16 rings
6 5 8 9 17 18 23 rings
6 6 10 12 19 21 24 rings
6 7 11 13 20 22 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000AFC00000001

> <PUBCHEM_MMFF94_ENERGY>
138.3281

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 15327494933800213009
12082328 90 8179246101282221763
12592029 89 10303517417007518432
133893 2 10623956130895553887
14787075 74 13119416311146451556
14817 1 12933481017544566340
14863182 85 12509080211276818188
16945 1 13360170470673348165
17980427 26 13023323409862232877
19765921 60 11891921370830333275
20600515 1 12311329308262301389
20602899 9 17257046860529181052
22149856 69 15677642305667945455
25222932 49 15006052851645373471
376196 1 11425268239292675595
513532 50 8132574296897237187
57527452 28 16378072642184687697
81228 2 16477954971401907993
9981440 41 13728609060604177542

> <PUBCHEM_SHAPE_MULTIPOLES>
506.4
4.38
3.6
3.24
3.89
1.19
3.56
-1
-2.43
-4.2
-1.55
0.96
-0.13
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1139.277

> <PUBCHEM_SHAPE_VOLUME>
265.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$