793579
  -OEChem-04202400043D

 28 30  0     0  0  0  0  0  0999 V2000
    1.1792    1.6588    0.0380 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -0.9248    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423    2.0955   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -0.1112   -0.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178   -3.4662   -0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    0.6401   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838   -0.6919    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    1.8056    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -0.2672    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    1.0960    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069   -0.9048    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860    0.0327    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925   -2.3163    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893    0.8914   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787    0.4024   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    1.0870   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380    0.0896   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6777   -1.1168    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9828    0.7238    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565    0.6690   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592   -1.0518    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115   -1.4629   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255    2.6133   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    2.1965    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -1.0758   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4733    2.1583   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090    0.2322   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027   -2.1470    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
793579

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 -0.14
11 0.02
12 0.1
13 0.54
14 0.71
15 0.05
16 -0.15
17 -0.15
18 -0.01
2 -0.28
25 0.37
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.49
5 -0.56
7 0.18
8 0.18
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
5 1 9 10 11 12 rings
5 2 15 16 17 18 rings
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>
3

> <PUBCHEM_CONFORMER_ID>
000C1BEB00000001

> <PUBCHEM_MMFF94_ENERGY>
43.5496

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.701

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18334009518831947063
10366900 7 18272082812458928193
10616163 171 18411982498803322271
11471102 20 18411134736203215556
11578080 2 17097764660729569950
11806522 49 18409449193388609316
12107183 9 17549830984536218577
12236239 1 17847063285137366081
12592029 89 18410573955609316154
12788726 201 17130714873205632201
12839892 36 18337654340086534578
13836976 161 18334017215708630422
138480 1 17834394519010688483
14178342 30 17980187600800877472
14528608 73 18411699919492132261
14790565 3 18338804519201063828
14844126 61 16170873949254825786
15196674 1 18410573998199993769
15375358 24 18259987076372701859
18681886 176 18337106877874788088
200 152 18272931626777155561
20028762 73 18273207625613224102
20645477 70 18335980874413801170
21054139 6 18269826661606456559
21267235 1 18411990151848896623
21421861 104 17971754367689739059
21709351 56 18334851727527494653
221490 88 18337679598425276466
23402539 116 18186514414880054229
23402655 69 18413106139219425829
23557571 272 17241044301894434853
23559900 14 18123461692161380259
239999 70 18272657814006426462
2871803 45 18410291384903923509
3060560 45 18411139134729612494
33824 294 18409166593241347386
34934 24 18411413995504094887
3545911 37 18409449176857554093
4214541 1 18410855434949682409
474229 33 18409448124147500402
4990 188 17988934366107905404
5104073 3 18410292493232476449
542803 24 17313106353960839341
5486654 2 18339646740849285668
58051976 378 18341331110889893831
59755656 215 18411706452712571558
7364860 26 18268430144394776966
77779 3 18411700976296712425
8272917 22 18340772537534598759
9709674 26 18336552625161653835

> <PUBCHEM_SHAPE_MULTIPOLES>
352.58
10.87
2.42
0.61
7
1.73
0
-1.51
-0.19
-1.26
0.02
-0.05
-0.02
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
763.147

> <PUBCHEM_SHAPE_VOLUME>
194.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$