102120
 OpenBabel05082101313D

 45 47  0  0  1  0  0  0  0  0999 V2000
    3.0391    0.4090    0.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609    0.3251   -1.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    0.5165   -0.2719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4712   -0.6309    0.7535 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0029   -1.0824    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    0.0556   -0.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6897    0.3254   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985    0.2455   -0.7981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6042   -1.6529    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    1.9138    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -1.2819   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    1.3456    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -2.4376   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -1.2249    1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    2.1949    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135    0.9138    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    1.6271    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -0.1419   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701   -1.4198   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373   -0.2423    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106   -0.2925   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    1.2090   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001   -0.5168   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990    0.5723   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -1.5384    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   -2.6980    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061    2.0089    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132    2.6923   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018   -1.7468   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489   -1.6341   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -3.2707    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -2.6208   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -2.4913   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -0.2970    2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138   -1.5629    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120   -1.9757    2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515    3.1231    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478    0.6798    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2777    2.0023   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2958    0.5842   -0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    2.2002    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    2.2318   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -2.2141    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225   -1.2769    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -1.7055   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  6  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  6  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  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 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102120

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.14
12 -0.28
15 -0.29
17 0.42
18 0.66
19 0.06
2 -0.57
37 0.15
6 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
00018EE800000013

>  <PUBCHEM_MMFF94_ENERGY>
72.3166

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18409442570607256007
10863032 1 18200872997419948721
10948715 1 17676488298500075645
10967382 1 18339921511350346675
11132069 177 18408876343535453945
11315181 36 18261403230950078062
12032990 46 18340207491716063287
12592029 89 17632300038523716367
13140716 1 18340772627987511577
13221675 6 18411133602532147153
13296908 3 18270678778564084597
13464514 151 18338795586048409101
13583140 156 13686301236067905430
14115302 16 18187370921447636500
15536298 74 18272081738326869776
15848702 151 17561371655622304031
16752209 62 18338510842190025600
16945 1 17677034828809348593
18186145 218 18334568066380865869
19591789 44 18338516451586625891
19862831 5 18261108560757654510
200 152 17418089918750651660
20645476 183 17167864213911457626
21501502 16 18122905334945698659
2334 1 18121777494014506945
23402539 116 18272080596123921550
23419403 2 17172119379519205281
23493267 7 17167860850973157377
23559900 14 18411136966024595080
23566358 2 17979914913084680757
25 1 18336259055625057165
2748010 2 18193266619071202521
3286 77 18412538817210609558
3323516 105 18411699893653808543
335352 9 18340485560926302293
53655031 270 18337951195045381969
633830 44 18259700124938122997
9709674 26 18268146638003666568

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
6.46
2.22
1.2
2.01
0.06
-0.02
0.68
1.4
-0.13
-0.42
0.29
0.15
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
806.363

>  <PUBCHEM_SHAPE_VOLUME>
215.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
