3100
  -OEChem-03112023293D

 40 41  0     0  0  0  0  0  0999 V2000
    1.1059   -0.1835   -0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -0.6273   -0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -0.0764    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    1.2595    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612   -1.2529    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    0.8427    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    0.6689   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    1.8446    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -1.6643    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    1.8642   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042   -1.8847   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963   -0.7539    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -0.7967   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    3.0751    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -2.7463    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    3.0948   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -2.9666   -1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    3.7001   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -3.3973   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189   -0.1197    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    1.8477    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    0.8350    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    0.7173   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    1.4950   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876    1.3713    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -1.1692    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466    1.4017   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -1.5596   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -0.9029    1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    0.1055    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843   -1.6502    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120   -1.7900   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9323   -0.0449   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582   -0.7282   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171    3.5470    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   -3.0824    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621    3.5781   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -3.4723   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049    4.6575   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318   -4.2395   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  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 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  2  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3100

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
13
14
12
2
10
8
9
4
5
11
1
15
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 -0.15
11 -0.15
12 0.27
13 0.27
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
25 0.15
26 0.15
27 0.15
28 0.15
3 0.57
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.14
40 0.15
5 -0.14
6 0.28
7 0.27
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
6 4 8 10 14 16 18 rings
6 5 9 11 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00000C1C00000003

> <PUBCHEM_MMFF94_ENERGY>
59.7654

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11265709 11 18193561287902434474
11357001 24 18409167709790289834
11578080 2 17701806907356080817
121448 382 18054200186315862061
12553582 1 18123472941023821166
12643181 29 17981333288414330998
12714826 92 18343868827177555786
12788726 201 18335130990596216626
13004483 165 18339636870798258987
13134695 92 17838327837554355951
13681431 1 17759232294876964857
13931106 250 18200292390935270334
14178342 30 18264470846537123674
15042514 8 18410582790261909995
15842332 3 17822005373034638802
17539 30 18411128156281436037
1813 80 18122628515761223846
21202864 24 18340221695162673881
21339142 126 18413392059318671098
21524375 3 18119526535671539953
21731228 192 18049442547825613704
22112679 90 18121246391011437821
2255824 54 17186438491114015439
22907989 373 18409449197947392892
23419403 2 17629457951442731913
23557571 272 18194098919451082944
23598288 3 18116455737118069844
3027735 51 18129931295878505375
3091708 16 9131314888995986121
3729539 64 17115814128180403782
6992083 37 18056779829863310051
7097593 13 17692819602358484747
7164475 11 18337110163555943916
7364860 26 17259060126295992177
7615 1 17749381560578328424
81228 2 18336253639154657329
90316 7 18341617078428932307
9862522 239 18265332802695303280

> <PUBCHEM_SHAPE_MULTIPOLES>
380.16
6.51
4.92
1.3
12.68
1.67
-0.01
-3.73
0.51
-6.86
-1.06
-0.17
-0.08
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
795.998

> <PUBCHEM_SHAPE_VOLUME>
215.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$