6305
 OpenBabel05082101303D

 27 28  0  0  1  0  0  0  0  0999 V2000
    3.0960   -1.7191   -0.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -0.2493   -1.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490    1.7968   -0.3290 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    0.4908    1.2843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148    1.3568    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    1.5291    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    0.1363    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869    0.2133    0.6373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1793    0.4402   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    2.3594   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925   -1.2021    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -0.5311   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -0.5851   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -2.1843    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -1.8517    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    2.0184   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606    2.2283    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629   -0.3496    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    3.4222   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    2.3035   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -1.6046    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -0.2733   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264   -3.2204    0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994   -0.3826    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    1.0383    2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -2.6309    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050   -2.2217   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  1  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6305

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.65
10 -0.3
11 -0.15
12 -0.15
13 0.66
14 -0.15
15 -0.15
19 0.15
2 -0.57
20 0.27
21 0.15
22 0.15
23 0.15
24 0.36
25 0.36
26 0.15
27 0.5
3 0.03
4 -0.99
5 -0.18
6 0.18
8 0.33
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
000018A100000012

>  <PUBCHEM_MMFF94_ENERGY>
35.1898

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.819

>  <PUBCHEM_SHAPE_FINGERPRINT>
12382932 28 18268988863525479936
12524768 44 18194965377346885979
12716758 59 18338516313867467425
14115302 16 17313660567818957379
15219456 202 18130781248805411080
15848700 24 18340483490963049031
16945 1 18408042905395396097
17990270 104 18123192569499783971
19049666 15 18201153239751549624
19591789 44 17907024976228941193
20201158 50 18341890843939177578
20510252 161 18342451509176083473
20645476 183 17240492364094709179
20645477 70 17183620439203685427
20871998 184 18270953665045119468
20871998 22 18267308801469055155
21501502 16 18338238283423256416
22721475 48 18340492277975363745
22802520 49 18271249313414082278
232386 152 18187355580135594066
2334 1 18048035469658436891
23402539 116 18267281274728151991
23552423 10 17827079816248310165
23557571 272 18342178881831586400
23559900 14 18125438610738745630
2748010 2 18264764540347416817
576247 118 17392519818169598291
7364860 26 17835525203663618561
77492 1 17240482490091418120
81228 2 18335704953083051153
8809292 202 18269277863622587374

>  <PUBCHEM_SHAPE_MULTIPOLES>
286.99
4.98
2.38
0.95
1.46
0.29
-0.16
-1.75
0.1
-0.97
-0.02
0.75
-0.08
0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
620.914

>  <PUBCHEM_SHAPE_VOLUME>
157.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
