795856
  -OEChem-06202408563D

 37 38  0     0  0  0  0  0  0999 V2000
   -2.0928    3.7461   -0.9973 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103    1.1528    0.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -0.5367   -0.0478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    0.7438    0.2599 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    0.9092   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    0.9087    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    1.2050   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537    0.3727    1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920   -0.0421   -1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276   -0.8848    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336   -1.2623   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -0.6393    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494   -2.6623   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -1.3790    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -3.4021   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617   -2.7602   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424    1.5333    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158    2.9971    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    1.6640   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.0514   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    0.3333    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496    1.9336    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776    1.9933   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910    1.5961   -2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840    0.1503    2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    1.1616    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    0.2261   -1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179   -0.8428   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859   -1.5661    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -1.4163    1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -3.1833   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998   -0.9645    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -4.4773   -0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    1.2227    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813   -3.3376   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418    3.1397    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851    3.4778    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
795856

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
9
5
7
2
10
11
14
17
19
20
12
16
21
4
22
15
18
6
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 0.37
11 0.1
12 0.12
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.57
18 0.35
2 -0.57
3 -0.84
31 0.15
32 0.15
33 0.15
34 0.37
35 0.15
4 -0.55
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 4 donor
6 11 12 13 14 15 16 rings
7 3 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000C24D000000001

> <PUBCHEM_MMFF94_ENERGY>
62.5195

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17838094478595517977
10498660 4 18411701014766847285
11582403 64 16552501511941250896
11640471 11 17968101953503223388
11725454 13 16843285022869949698
11833330 49 18194962082975250539
12173636 292 18412542089595900469
12553582 1 18051134997053380139
13009979 54 18042394910905398170
13583140 156 17559936871133265226
13965767 371 18044089051727890760
14178342 30 18335689564584585634
16752209 62 18339639065590071607
16945 1 18269274745186595842
17134986 127 18122071905136982941
20510252 161 18271530900080996507
20600515 1 17912368933040983643
20671657 1 18050858723118255399
21427221 339 18041831801921973512
21524375 3 18336832965891977843
23402539 116 18128249189153604847
23419403 2 17328542591050412565
23526113 38 17416145905347731942
23557571 272 18058176192413312080
23558518 356 18408038489948229986
23559900 14 18131080316580102582
23598291 2 18040703733067462274
23598294 1 18337109080717997707
2748010 2 17904775375353946469
3187 122 17619873559827896696
350125 39 18195539094799486843
7097593 13 18116975733689445274
7364860 26 17477201627039771267
77492 1 17823410677337935498
7808743 9 18410862083517092552
81228 2 18198073662380398195
84936 182 17768245708970781289
90316 7 18194962065737424203

> <PUBCHEM_SHAPE_MULTIPOLES>
356.47
6.14
4.21
1.18
4.52
0.89
-0.01
3
0.73
-5.15
-0.81
0.95
0.43
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
721.66

> <PUBCHEM_SHAPE_VOLUME>
206.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
