20230341
  -OEChem-05132413513D

 36 37  0     0  0  0  0  0  0999 V2000
    2.3179    1.4891    0.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    3.6377    0.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654   -2.9801    0.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    0.1908   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -0.2152    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    0.7002   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -0.6584   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -0.2995   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369   -1.0259    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197    1.9998   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    0.1308    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -1.6782   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    2.4556    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2231   -1.4267    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357    3.1100   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282   -0.7480    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -2.5737   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -2.1083    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    0.9694   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859   -0.6243   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -1.0308    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682    0.6258    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -1.5194   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801    0.1512   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980   -1.8539    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277   -0.1741    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -2.1064   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7029   -0.6064   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8584   -1.6868    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1724   -2.2957   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    3.7080    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.7572   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053    3.7682   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971   -0.3722    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   -3.6348   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -3.8809    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  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 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20230341

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
6
10
13
3
8
12
2
11
5
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 -0.12
11 0.08
12 -0.15
13 0.71
15 0.14
16 -0.15
17 -0.15
18 0.08
2 -0.57
27 0.15
3 -0.53
34 0.15
35 0.15
36 0.45
4 0.14
6 -0.17
8 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 14 hydrophobe
1 2 acceptor
1 3 donor
4 4 5 7 9 hydrophobe
6 1 6 8 10 11 13 rings
6 8 11 12 16 17 18 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>
0134B0C500000001

> <PUBCHEM_MMFF94_ENERGY>
42.7344

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18339080372060153278
10493431 412 17764022871371621137
10967382 1 18339635745870092956
114674 6 18187081784576831019
12107183 9 18198072387518423163
12553582 1 18341604902207379790
12824470 246 17460589213093178082
13140716 1 17979906435109531408
13533116 47 18337961198910600251
13911852 28 18338514123930804671
13955234 65 18267868457309038033
14252887 29 18187648063403563241
14787075 74 18186523219853434058
14790565 3 18049449432722278756
15042514 8 17834395622673994826
15475509 84 18059303058952281961
15885798 251 18336268951314109691
16945 1 18268411568856277316
19591789 44 17905047302708009492
20510252 161 16760834565912092720
20645477 70 18263071262618671871
20871998 22 18410008814795065245
21041028 32 18341047415425549637
21197605 99 17832714848102353963
221490 88 18337105670455805749
2334 1 17618205652681542604
23419403 2 18115283636300772324
2748010 2 18125698133673168484
3091708 16 9213196623807592144
31174 14 18409443717447497981
33824 294 18265897037207903689
3421961 26 18410012160975411675
458136 41 18192715776287853381
5104073 3 18053368908955947986
54173680 148 17834956373862506540
58807428 26 17981585367969586424
6443956 14 18408324376309222133
7364860 26 18339926029682276797
77188 2 18410576141468107628
8272917 22 18268999842073804917
8809292 202 17834108646239745446
9709674 26 17479445743252299630
9999458 23 18194688283084324124

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
8.34
3.85
0.78
15.24
2.28
0.04
-7.54
-2.14
-3.44
-0.26
0.27
-0.02
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
738.862

> <PUBCHEM_SHAPE_VOLUME>
199.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$