2725
  -OEChem-04252408233D

 38 39  0     1  0  0  0  0  0999 V2000
    5.7083    0.2573   -0.1519 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    1.9860   -0.2817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -1.6817    1.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    0.4470   -0.0598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8534    1.3785    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    1.4734    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    0.3991   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -0.9551   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    0.1734   -1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221    0.5834    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -1.3543   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060    3.3354   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    1.9849   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    0.1298   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161    0.5399    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -2.6392   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    0.3130   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411   -2.9249    1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190   -3.4459    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    0.9200   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    0.9713    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791    2.3662    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    2.1211    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    0.4851    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    0.0291   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.7416    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273   -0.7187   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    3.3401   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    4.0165    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392    3.7614   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794    0.9699   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    2.3212   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7441    2.6325    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.0483   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    0.6795    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -3.0113   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   -3.5136    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212   -4.4507    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2725

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
56
45
53
33
51
24
55
18
49
52
17
44
39
32
43
35
38
50
19
47
40
14
54
48
23
29
25
31
4
41
20
46
34
9
11
42
30
27
21
26
15
1
16
28
22
7
2
36
6
13
10
5
12
8
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 -0.15
11 -0.15
12 0.27
13 0.27
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 0.16
19 -0.15
2 -0.81
25 0.15
26 0.15
27 0.15
3 -0.62
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.29
6 0.27
7 -0.14
8 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
1 3 acceptor
6 3 8 11 16 18 19 rings
6 7 9 10 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00000AA500000003

> <PUBCHEM_MMFF94_ENERGY>
52.7374

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 16198443572181928243
11582403 64 16118731010329237192
12138202 97 18272934894972902740
121448 382 18271241621544477485
12346177 29 18341614832493092366
12363563 72 17980481488017379886
12500047 106 18411418380576078656
12532896 13 18339643339192904679
12714826 92 18058188274214429014
12730499 353 17979364054129589105
12788726 201 18117293651125811351
13052359 8 18408885144377175923
13149001 5 18130215043008966433
13681431 1 17403455668430672739
13899415 180 17695605730526880439
14178000 22 18336824174036192868
14178342 30 18334568075614216370
15885798 251 18051419757896324347
15906896 17 18187656811888136891
16752209 62 18336256933631976091
16945 1 18337953492953111911
17357779 13 17844232141875502687
17539 30 18269829977405241231
1813 80 17766296635695362055
20197701 30 18264487278496207965
20361792 2 17838907279655166726
20567600 347 18265337192827099625
20645476 183 18334016060030293465
20681677 76 17774151435685628296
20711985 344 18337386161980113515
21033648 29 18340195277056908216
21524375 3 18266743480667338601
22224240 67 18270692982976085593
23227448 37 18338237175554186084
23402539 116 18342168968989246645
23419403 2 13899335054281639631
23557571 272 18272091651538838604
23558518 356 18043535125727339008
23559900 14 18130794413544766174
23598288 3 17897187877169555307
298252 57 18188776037162795449
3071541 236 18411980252044231489
3759504 43 18261395516223495625
53917941 68 18335968818440562548
559249 180 18338232666397336986
59755656 520 18337947887814997893
633830 44 17628647353348332457
7364860 26 17547286701554809737
7615 1 17968951927879391684
81228 2 18268997655708578723
81539 233 18045217138110385365

> <PUBCHEM_SHAPE_MULTIPOLES>
382.92
7.68
3.6
1.29
9.83
1.51
0
-3.22
1.08
-6.12
0.01
0.19
0.18
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
794.056

> <PUBCHEM_SHAPE_VOLUME>
220.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$