15629
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    4.4646   -0.7993   -0.3830 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -1.3338    0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    1.4113   -0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.3836    0.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718   -0.5901   -0.1277 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144    0.8605    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    1.2070    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    0.0124   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    0.7977   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    0.6916    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -0.5033   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -0.1637   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   -1.4291   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.5449    1.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    2.2965    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    1.8710    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -0.2167   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    0.9644    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083   -1.1565   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340   -1.9688    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -2.1476   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399   -0.8329   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911   -1.9156    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -2.3057    1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   -0.6229    2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15629

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
22
14
21
18
4
13
16
11
9
2
20
15
3
5
7
10
17
19
8
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 0.3
14 0.28
15 0.37
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.32
3 -0.57
4 -0.55
5 -0.32
6 0.12
7 -0.15
8 -0.15
9 0.69

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 donor
6 6 7 8 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00003D0D00000016

>  <PUBCHEM_MMFF94_ENERGY>
61.086

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 17775006812507668240
12032990 46 17775010059756132422
12138202 97 18411412882580077317
124424 183 18271805683915150870
12500047 106 18335133142411384668
12716758 59 18335419067000581161
13296908 3 18272930544118186892
14115302 16 17604433023475683055
14993402 34 17022617585046400782
15219456 202 18130781295749565800
15279308 132 18335984190107208019
15375462 478 15051745187192015338
15653759 3 18413670218770065568
15775835 57 18187643540370509705
16945 1 18200314294988833393
17990270 104 18270114742179356688
18175812 5 18202559579627346196
18186145 218 18261099768981023533
200 152 16271919398511571485
20201158 50 18059576845488404998
20279233 1 18060421287498250948
20645476 183 17095525093199059867
20871999 31 18187365432479477812
21501502 16 18270971244367659816
23402539 116 18261669290091918204
23559900 14 18339358575057248266
2748010 2 18272365420790228405
276578 36 17969788471312413649
3286 77 17489303148104021369
5493415 88 18131349717702104328
57812782 119 18130781287064490775
69090 78 18131344211854633607
74978 22 17385728053218964582
76465 3 18201145633301652158
77492 1 16732978721709642400
8809292 202 18412829070778635160

>  <PUBCHEM_SHAPE_MULTIPOLES>
268.28
6.06
1.6
1.16
2.22
0.03
-0.3
1.47
1.06
-0.92
-0.27
0.08
0.26
0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
542.33

>  <PUBCHEM_SHAPE_VOLUME>
157.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
