43714
  -OEChem-10091916383D

 29 30  0     0  0  0  0  0  0999 V2000
    1.1590   -1.2788    0.7841 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.1912   -0.2783 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202    0.8265   -0.7932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895    0.9596    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051    0.4382   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -0.3525   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038    0.5634    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -0.4762   -1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    0.1091   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379   -0.8722   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.9410    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330   -0.7768    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -0.8087    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    1.2056   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -1.6694    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439    0.9631    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -0.8850   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -1.5875   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    2.7202    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    2.4524    2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661    1.4373    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309   -0.8301    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117    0.0364    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1442   -1.0566   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445   -1.6354    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883    1.2642   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895    2.1920   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927    0.9802   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524   -2.5053    1.6799 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  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43714

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.24
10 -0.15
11 0.14
12 0.14
13 -0.05
14 0.37
15 -0.05
16 0.15
17 0.15
18 0.15
2 -0.52
22 0.15
29 0.15
3 -0.63
4 -0.14
5 0.18
6 -0.14
7 -0.15
8 -0.15
9 0.64

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 3 9 cation
5 1 2 9 13 15 rings
6 4 5 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000AAC200000002

> <PUBCHEM_MMFF94_ENERGY>
51.2117

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18202283645374406621
11132069 177 16630520730928368085
11578080 2 18123436532190881965
12186901 62 17560816389360386220
12236239 1 18412267241780114228
12251169 10 16916779704085001251
12932764 1 18343574153281171164
13296908 3 17458337507583793030
13380536 127 18130786711856137920
13538477 17 18200593575464115792
13581323 91 17846497015142446590
13760787 19 18408326596743958703
13764800 53 16772954679667909457
14251717 144 17967532380594226018
14943859 89 10447925070797044935
15207287 21 15864070996226640744
15219456 202 16877657959165969727
15375358 24 15864073199460408756
15375462 189 18412821417194613931
15653759 3 16272207479195475366
15852999 172 13840265849373899224
16752209 62 17988634139251284621
16945 1 18261380208706806165
18222031 100 17275098475156850525
19422 9 18340209600518735898
200 152 18259979357973592434
20201158 50 16298387937494840778
20279233 1 15936413342538644264
204376 136 17677903520769121908
20559304 39 18273213071789068528
20645477 70 17894622634832567318
20671657 53 17677325001073864610
22445834 79 18340483361591888074
228727 97 18341621438042225128
23402539 116 16988554689797202421
23419403 2 14829578989055215269
23526113 38 16443063910950706580
23532345 42 17060052675097038263
23559900 14 13984666945407539098
23598294 1 17988649536440061273
3286 77 17458338603175077654
4072396 5 17917147200817972895
465052 167 18200599224011079615
474 4 18120938566869808940
57812782 119 15864068767265214274
581208 293 17894911841182479170
5902787 121 17916579985445146527
69090 78 16153706561339803891
77492 1 18412263926070603900
90316 7 18059857212422069641

> <PUBCHEM_SHAPE_MULTIPOLES>
302.58
7.14
1.58
1.32
0.48
0.19
0.01
-1.72
0.09
-0.58
-0.52
-0.01
0.14
-1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.403

> <PUBCHEM_SHAPE_VOLUME>
175.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$