43193073
  -OEChem-04192418343D

 34 35  0     1  0  0  0  0  0999 V2000
    4.0209   -3.0765   -0.1157 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    2.7965   -0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352   -0.0827    0.3082 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275    2.2028    0.1673 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890    0.4731   -0.5612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3219   -0.5111    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    0.0583   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543   -0.3933    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -0.0337   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    1.0270    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073    1.9731   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621   -1.1550   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8060   -0.9132    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885   -1.3108   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    0.8670    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -1.5005   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289   -0.4210    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    0.3422   -1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    0.0191    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   -1.5652    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -0.4806   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    1.1066   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716    0.6649   -0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -1.0773    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    3.1026    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -0.6726   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161   -2.1892   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9022   -1.1839   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8156   -0.7872    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6553   -1.9764    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7537   -0.3653    2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -2.1367   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    1.7006    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726   -0.5789    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  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 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43193073

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
52
16
29
51
34
21
45
38
23
47
5
18
54
41
37
25
49
10
33
42
30
7
3
13
20
14
22
35
28
15
9
8
17
1
32
36
31
6
12
19
26
27
46
40
53
50
48
55
11
39
44
4
43
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.12
11 0.57
14 -0.15
15 -0.15
16 0.18
17 -0.15
2 -0.57
24 0.36
25 0.37
3 -0.9
32 0.15
33 0.15
34 0.15
4 -0.55
5 0.47
7 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
3 8 12 13 hydrophobe
5 4 5 9 10 11 rings
6 9 10 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
029312F100000002

> <PUBCHEM_MMFF94_ENERGY>
33.7761

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.609

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17560802173667294387
11796584 16 17385718093459155739
12032990 46 18335984181506697788
12107183 9 17912375225526463747
12236239 1 17632579387475517823
12596602 18 16988560255383988035
13134695 92 18339922718537305125
13140716 1 18053091007243963648
13167823 11 18130786802367248239
13533116 47 18342461465215996771
13544653 18 18335702719515161407
13583140 156 15050877577970449267
13911852 28 18339640023547425535
13955234 65 18340207517502010192
14252887 29 18409167722796303192
14790565 3 17760370294023971124
14863182 85 18410862075074565622
15475509 84 17702951318440295448
15848700 24 18407755945518699140
15885798 251 18334861601915789937
16945 1 18341035390276853996
17357779 13 18187068560488233373
1813 80 17748832899211169333
200 152 18272928354296685181
20281475 54 18337961077939229244
20645477 70 18260548960942229051
20871998 22 18410576154352775668
21267235 1 18411707560750667566
21478907 32 18265613182587325857
221490 88 18338513015907538652
22224240 67 18128805517068925880
23402539 116 18342733023181539077
23557571 272 17240756281271715452
23559900 14 18192984916766933388
2748010 2 18197201561176727116
2871803 45 18187362091142718210
31174 14 18201429277700681088
314194 84 18412263960610112463
33824 294 18409445903897432330
3421961 26 18411419505498892266
4047638 21 10015865388282788908
465052 167 18343027674670112366
5104073 3 18270112388779677464
9971528 1 18409727387374341637

> <PUBCHEM_SHAPE_MULTIPOLES>
335.89
10.95
2.57
0.87
13.83
0.14
0.02
-7.43
-1.66
-2.74
0.24
0.84
-0.17
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.202

> <PUBCHEM_SHAPE_VOLUME>
196.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$