31645
  -OEChem-05062419493D

 35 35  0     0  0  0  0  0  0999 V2000
    1.4989    0.4104   -0.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -0.9813    1.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749   -1.7978   -0.1349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    0.5302    0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189   -0.6924   -0.3722 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825   -0.4282   -0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    1.6954   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923    1.6613    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268    0.4777   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375   -0.5939   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    2.9610   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    2.9202    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991   -1.7884    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -3.0545   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156   -0.3867    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877   -1.2109    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    0.2778   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    3.4134    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    2.8130   -0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    3.6721   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984    2.7104    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    3.4042    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    3.6139   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4311   -2.7941    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276   -1.1802   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061   -1.3869    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -3.2625    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -3.0335   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147   -3.8992   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9707   -1.9684    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -1.7079    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -0.5438    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686   -0.4563   -1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488    0.9645   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    0.8488   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31645

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
29
14
27
13
28
20
5
24
26
10
30
22
23
9
25
21
8
6
18
2
11
19
15
3
17
16
7
12
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 0.72
11 0.14
12 0.14
13 0.37
14 0.37
15 0.78
16 0.3
17 0.3
2 -0.57
3 -0.84
4 -0.62
5 -0.62
6 -0.66
7 -0.14
8 0.17
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
4 3 4 5 10 cation
6 4 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00007B9D00000001

> <PUBCHEM_MMFF94_ENERGY>
57.6575

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410575042183631942
10989021 7 18268149936322479885
11357001 24 18411418397587129923
11578080 2 17751051765411275828
11680986 33 18269258222774624729
12173636 292 18051970321011044140
12500047 106 18268702806050915696
12553582 1 18339358694414863191
13140716 1 18268999842200295259
13538477 17 18262515884397226692
14420673 8 17762896568503153122
14787075 74 17901382613299311876
15042514 8 18337956671165425689
15279307 12 18117275857071036018
15375462 189 18186522107013377443
15669948 3 18409449150686609374
16752209 62 18338502080773337335
16945 1 18413111645530977581
17804303 29 18272654566725962905
18186145 218 12252178537804501222
19422 9 18260831471359485750
20510252 161 18057324989888098585
20645477 70 17762327412115903615
20871998 184 18273495658782669919
21634736 98 18191030195298180110
21650355 55 18339633465073881104
22112679 90 18198362816916668641
23184049 29 18340204206055824701
23402539 116 18271794701900059613
23557571 272 18202010923757446748
23559900 14 18056764222442481102
23598294 1 18337950099738959979
257057 1 18125150782892948311
2748010 2 18269258226937456933
3091708 16 8917108034089656977
58807428 26 17979643329501957753
7097593 13 17828191104951037178
7364860 26 17908986848074339973
77492 1 17967541138327766388
81228 2 18412827975767722611
84936 182 11099780468961881518

> <PUBCHEM_SHAPE_MULTIPOLES>
318.19
6.99
3.28
0.85
6.41
0.86
0.03
-3.51
0.31
-3.47
0.08
0.64
-0.09
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
646.243

> <PUBCHEM_SHAPE_VOLUME>
186.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$